c-bone/Perov-5_clean · Datasets at Hugging Face

Database stringclasses 1 value	Material ID stringlengths 1 5	Reduced Formula stringlengths 4 7	CIF stringlengths 881 1.07k
Perov-5	14387	KHgO3	data_[K1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4923] _cell_length_b [4.4923] _cell_length_c [4.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KHgO3] _chemical_formula_sum '[K1 Hg1 O3]' _cell_volume [90.6589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.0000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	7731	InPbN2O	data_[In1Pb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3601] _cell_length_b [4.3601] _cell_length_c [4.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InPbN2O] _chemical_formula_sum '[In1 Pb1 N2 O1]' _cell_volume [82.8859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Pb Pb1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	2654	ZrGaNO2	data_[Zr1Ga1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9214] _cell_length_b [3.9214] _cell_length_c [3.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZrGaNO2] _chemical_formula_sum '[Zr1 Ga1 N1 O2]' _cell_volume [60.3026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.1418 1.0 Ga Ga1 1 0.5000 0.5000 0.4998 1.0 N N2 1 0.0000 0.5000 0.4216 1.0 O O3 1 0.5000 0.0000 0.4047 1.0 O O4 1 0.5000 0.5000 0.9784 1.0 ]
Perov-5	17152	BaReN3	data_[Ba1Re1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4949] _cell_length_b [4.4949] _cell_length_c [4.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaReN3] _chemical_formula_sum '[Ba1 Re1 N3]' _cell_volume [90.8184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	4772	CoSbNOF	data_[Co1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9086] _cell_length_b [3.9086] _cell_length_c [3.9086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CoSbNOF] _chemical_formula_sum '[Co1 Sb1 N1 O1 F1]' _cell_volume [59.7135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	6386	TeAuN2O	data_[Te1Au1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1349] _cell_length_b [4.1349] _cell_length_c [4.1349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TeAuN2O] _chemical_formula_sum '[Te1 Au1 N2 O1]' _cell_volume [70.6967] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.0000 0.0000 0.1557 1.0 Au Au1 1 0.5000 0.5000 0.5260 1.0 N N2 2 0.0000 0.5000 0.4011 1.0 O O3 1 0.5000 0.5000 0.0138 1.0 ]
Perov-5	1208	YCoNO2	data_[Y1Co1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3171] _cell_length_b [4.3171] _cell_length_c [4.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCoNO2] _chemical_formula_sum '[Y1 Co1 N1 O2]' _cell_volume [80.4616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	6740	AlCrN2O	data_[Al1Cr1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [3.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCrN2O] _chemical_formula_sum '[Al1 Cr1 N2 O1]' _cell_volume [49.0214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	13603	CsLiO3	data_[Cs1Li1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4693] _cell_length_b [4.4693] _cell_length_c [4.4693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsLiO3] _chemical_formula_sum '[Cs1 Li1 O3]' _cell_volume [89.2699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Li Li1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9156	RbReSO2	data_[Rb1Re1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3795] _cell_length_b [4.3795] _cell_length_c [4.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbReSO2] _chemical_formula_sum '[Rb1 Re1 S1 O2]' _cell_volume [83.9990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.9955 1.0 Re Re1 1 0.5000 0.5000 0.5430 1.0 S S2 1 0.0000 0.5000 0.4837 1.0 O O3 1 0.5000 0.0000 0.5171 1.0 O O4 1 0.5000 0.5000 0.9755 1.0 ]
Perov-5	11999	RbSbO2F	data_[Rb1Sb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7110] _cell_length_b [4.7110] _cell_length_c [4.7110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSbO2F] _chemical_formula_sum '[Rb1 Sb1 O2 F1]' _cell_volume [104.5566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	15531	LaAgO3	data_[La1Ag1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6272] _cell_length_b [4.6272] _cell_length_c [4.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaAgO3] _chemical_formula_sum '[La1 Ag1 O3]' _cell_volume [99.0727] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8928	HfIrSO2	data_[Hf1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3883] _cell_length_b [4.3883] _cell_length_c [4.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfIrSO2] _chemical_formula_sum '[Hf1 Ir1 S1 O2]' _cell_volume [84.5056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.4400 1.0 Ir Ir1 1 0.0000 0.0000 0.3184 1.0 S S2 1 0.0000 0.5000 0.1553 1.0 O O3 1 0.5000 0.0000 0.4040 1.0 O O4 1 0.5000 0.5000 0.8700 1.0 ]
Perov-5	11154	CsZrO2F	data_[Cs1Zr1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8436] _cell_length_b [4.8436] _cell_length_c [4.8436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZrO2F] _chemical_formula_sum '[Cs1 Zr1 O2 F1]' _cell_volume [113.6334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	16475	ScGeN3	data_[Sc1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8089] _cell_length_b [3.8089] _cell_length_c [3.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScGeN3] _chemical_formula_sum '[Sc1 Ge1 N3]' _cell_volume [55.2593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	7997	ZnAsN2O	data_[Zn1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9125] _cell_length_b [3.9125] _cell_length_c [3.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnAsN2O] _chemical_formula_sum '[Zn1 As1 N2 O1]' _cell_volume [59.8919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.2138 1.0 As As1 1 0.5000 0.5000 0.5153 1.0 N N2 2 0.0000 0.5000 0.3938 1.0 O O3 1 0.5000 0.5000 0.9712 1.0 ]
Perov-5	10140	BMoSO2	data_[B1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8706] _cell_length_b [3.8706] _cell_length_c [3.8706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BMoSO2] _chemical_formula_sum '[B1 Mo1 S1 O2]' _cell_volume [57.9882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 1 0.5000 0.5000 0.6193 1.0 Mo Mo1 1 0.0000 0.0000 0.1128 1.0 S S2 1 0.0000 0.5000 0.4653 1.0 O O3 1 0.5000 0.0000 0.4273 1.0 O O4 1 0.5000 0.5000 0.9757 1.0 ]
Perov-5	12920	YSnO2F	data_[Y1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3519] _cell_length_b [4.3519] _cell_length_c [4.3519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSnO2F] _chemical_formula_sum '[Y1 Sn1 O2 F1]' _cell_volume [82.4184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	9098	KNiSO2	data_[K1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0403] _cell_length_b [5.0403] _cell_length_c [5.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNiSO2] _chemical_formula_sum '[K1 Ni1 S1 O2]' _cell_volume [128.0476] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	5708	LaCoN2O	data_[La1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3691] _cell_length_b [4.3691] _cell_length_c [4.3691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaCoN2O] _chemical_formula_sum '[La1 Co1 N2 O1]' _cell_volume [83.4019] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.4555 1.0 Co Co1 1 0.0000 0.0000 0.7080 1.0 N N2 2 0.0000 0.5000 0.6844 1.0 O O3 1 0.5000 0.5000 0.9637 1.0 ]
Perov-5	11811	MgSnO2F	data_[Mg1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9552] _cell_length_b [3.9552] _cell_length_c [3.9552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgSnO2F] _chemical_formula_sum '[Mg1 Sn1 O2 F1]' _cell_volume [61.8740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Sn Sn1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4378	MgPdNOF	data_[Mg1Pd1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9928] _cell_length_b [3.9928] _cell_length_c [3.9928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgPdNOF] _chemical_formula_sum '[Mg1 Pd1 N1 O1 F1]' _cell_volume [63.6573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	2047	CrHgNO2	data_[Cr1Hg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8218] _cell_length_b [3.8218] _cell_length_c [3.8218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrHgNO2] _chemical_formula_sum '[Cr1 Hg1 N1 O2]' _cell_volume [55.8232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	16958	MnCrN3	data_[Mn1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8091] _cell_length_b [3.8091] _cell_length_c [3.8091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnCrN3] _chemical_formula_sum '[Mn1 Cr1 N3]' _cell_volume [55.2687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.1877 1.0 Cr Cr1 1 0.5000 0.5000 0.4882 1.0 N N2 2 0.0000 0.5000 0.3698 1.0 N N3 1 0.5000 0.5000 0.9194 1.0 ]
Perov-5	16945	LaPdN3	data_[La1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0763] _cell_length_b [4.0763] _cell_length_c [4.0763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaPdN3] _chemical_formula_sum '[La1 Pd1 N3]' _cell_volume [67.7317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0378 1.0 Pd Pd1 1 0.5000 0.5000 0.5376 1.0 N N2 2 0.0000 0.5000 0.4518 1.0 N N3 1 0.5000 0.5000 0.0139 1.0 ]
Perov-5	13000	PbAuO2F	data_[Pb1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4067] _cell_length_b [4.4067] _cell_length_c [4.4067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PbAuO2F] _chemical_formula_sum '[Pb1 Au1 O2 F1]' _cell_volume [85.5739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	11810	RbBaO2F	data_[Rb1Ba1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8607] _cell_length_b [4.8607] _cell_length_c [4.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaO2F] _chemical_formula_sum '[Rb1 Ba1 O2 F1]' _cell_volume [114.8426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Ba Ba1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	12758	RbAlO2F	data_[Rb1Al1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6761] _cell_length_b [4.6761] _cell_length_c [4.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAlO2F] _chemical_formula_sum '[Rb1 Al1 O2 F1]' _cell_volume [102.2477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	6948	CrPdN2O	data_[Cr1Pd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8408] _cell_length_b [3.8408] _cell_length_c [3.8408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPdN2O] _chemical_formula_sum '[Cr1 Pd1 N2 O1]' _cell_volume [56.6586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5237 1.0 Pd Pd1 1 0.0000 0.0000 0.2076 1.0 N N2 2 0.0000 0.5000 0.4364 1.0 O O3 1 0.5000 0.5000 0.9600 1.0 ]
Perov-5	5019	NiSbNOF	data_[Ni1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1330] _cell_length_b [4.1330] _cell_length_c [4.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NiSbNOF] _chemical_formula_sum '[Ni1 Sb1 N1 O1 F1]' _cell_volume [70.5989] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	12738	AlAuO2F	data_[Al1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8521] _cell_length_b [3.8521] _cell_length_c [3.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlAuO2F] _chemical_formula_sum '[Al1 Au1 O2 F1]' _cell_volume [57.1589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4269	NaGeNOF	data_[Na1Ge1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1939] _cell_length_b [4.1939] _cell_length_c [4.1939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NaGeNOF] _chemical_formula_sum '[Na1 Ge1 N1 O1 F1]' _cell_volume [73.7641] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5824 1.0 Ge Ge1 1 0.0000 0.0000 0.1959 1.0 N N2 1 0.5000 0.0000 0.1447 1.0 O O3 1 0.5000 0.5000 0.0760 1.0 F F4 1 0.0000 0.5000 0.4799 1.0 ]
Perov-5	16243	CoGeN3	data_[Co1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7811] _cell_length_b [3.7811] _cell_length_c [3.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoGeN3] _chemical_formula_sum '[Co1 Ge1 N3]' _cell_volume [54.0591] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5323 1.0 Ge Ge1 1 0.0000 0.0000 0.2034 1.0 N N2 2 0.0000 0.5000 0.3963 1.0 N N3 1 0.5000 0.5000 0.9717 1.0 ]
Perov-5	12451	TaNbO2F	data_[Ta1Nb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1701] _cell_length_b [4.1701] _cell_length_c [4.1701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNbO2F] _chemical_formula_sum '[Ta1 Nb1 O2 F1]' _cell_volume [72.5160] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Nb Nb1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	3533	NaZnNOF	data_[Na1Zn1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3659] _cell_length_b [4.3659] _cell_length_c [4.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaZnNOF] _chemical_formula_sum '[Na1 Zn1 N1 O1 F1]' _cell_volume [83.2214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	839	BaSiNO2	data_[Ba1Si1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8856] _cell_length_b [3.8856] _cell_length_c [3.8856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaSiNO2] _chemical_formula_sum '[Ba1 Si1 N1 O2]' _cell_volume [58.6666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0034 1.0 Si Si1 1 0.5000 0.5000 0.5197 1.0 N N2 1 0.0000 0.5000 0.4979 1.0 O O3 1 0.5000 0.0000 0.4980 1.0 O O4 1 0.5000 0.5000 0.9843 1.0 ]
Perov-5	3603	SbWNOF	data_[Sb1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1430] _cell_length_b [4.1430] _cell_length_c [4.1430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SbWNOF] _chemical_formula_sum '[Sb1 W1 N1 O1 F1]' _cell_volume [71.1140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	12513	CoAsO2F	data_[Co1As1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1783] _cell_length_b [4.1783] _cell_length_c [4.1783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoAsO2F] _chemical_formula_sum '[Co1 As1 O2 F1]' _cell_volume [72.9451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2129 1.0 As As1 1 0.5000 0.5000 0.5294 1.0 O O2 1 0.5000 0.0000 0.4053 1.0 O O3 1 0.5000 0.5000 0.9507 1.0 F F4 1 0.0000 0.5000 0.4023 1.0 ]
Perov-5	8783	CaWSO2	data_[Ca1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4824] _cell_length_b [4.4824] _cell_length_c [4.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaWSO2] _chemical_formula_sum '[Ca1 W1 S1 O2]' _cell_volume [90.0581] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5754 1.0 W W1 1 0.0000 0.0000 0.3325 1.0 S S2 1 0.0000 0.5000 0.1308 1.0 O O3 1 0.5000 0.0000 0.4308 1.0 O O4 1 0.5000 0.5000 0.0623 1.0 ]
Perov-5	16931	TiSbN3	data_[Ti1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9588] _cell_length_b [3.9588] _cell_length_c [3.9588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiSbN3] _chemical_formula_sum '[Ti1 Sb1 N3]' _cell_volume [62.0423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	15920	FeRhO3	data_[Fe1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9445] _cell_length_b [3.9445] _cell_length_c [3.9445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeRhO3] _chemical_formula_sum '[Fe1 Rh1 O3]' _cell_volume [61.3751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.3188 1.0 Rh Rh1 1 0.5000 0.5000 0.4939 1.0 O O2 2 0.0000 0.5000 0.3820 1.0 O O3 1 0.5000 0.5000 0.9770 1.0 ]
Perov-5	3986	NbTlNOF	data_[Nb1Tl1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2597] _cell_length_b [4.2597] _cell_length_c [4.2597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbTlNOF] _chemical_formula_sum '[Nb1 Tl1 N1 O1 F1]' _cell_volume [77.2943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5316 1.0 Tl Tl1 1 0.0000 0.0000 0.0130 1.0 N N2 1 0.5000 0.0000 0.4847 1.0 O O3 1 0.5000 0.5000 0.9823 1.0 F F4 1 0.0000 0.5000 0.4961 1.0 ]
Perov-5	3428	BaIrNOF	data_[Ba1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.8129] _cell_length_b [4.8129] _cell_length_c [4.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaIrNOF] _chemical_formula_sum '[Ba1 Ir1 N1 O1 F1]' _cell_volume [111.4848] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	13337	AsOsO2F	data_[As1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2581] _cell_length_b [4.2581] _cell_length_c [4.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsOsO2F] _chemical_formula_sum '[As1 Os1 O2 F1]' _cell_volume [77.2051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.5000 0.5000 0.5303 1.0 Os Os1 1 0.0000 0.0000 0.1883 1.0 O O2 1 0.5000 0.0000 0.3449 1.0 O O3 1 0.5000 0.5000 0.9480 1.0 F F4 1 0.0000 0.5000 0.5463 1.0 ]
Perov-5	12675	BeAsO2F	data_[Be1As1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5771] _cell_length_b [3.5771] _cell_length_c [3.5771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAsO2F] _chemical_formula_sum '[Be1 As1 O2 F1]' _cell_volume [45.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 As As1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	3582	HfReNOF	data_[Hf1Re1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2213] _cell_length_b [4.2213] _cell_length_c [4.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HfReNOF] _chemical_formula_sum '[Hf1 Re1 N1 O1 F1]' _cell_volume [75.2185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	16419	CaOsN3	data_[Ca1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9369] _cell_length_b [3.9369] _cell_length_c [3.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaOsN3] _chemical_formula_sum '[Ca1 Os1 N3]' _cell_volume [61.0208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	16167	CrSnO3	data_[Cr1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1030] _cell_length_b [4.1030] _cell_length_c [4.1030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrSnO3] _chemical_formula_sum '[Cr1 Sn1 O3]' _cell_volume [69.0700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.1221 1.0 Sn Sn1 1 0.5000 0.5000 0.3898 1.0 O O2 2 0.0000 0.5000 0.2731 1.0 O O3 1 0.5000 0.5000 0.8662 1.0 ]
Perov-5	13314	NbNiO2F	data_[Nb1Ni1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9151] _cell_length_b [3.9151] _cell_length_c [3.9151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbNiO2F] _chemical_formula_sum '[Nb1 Ni1 O2 F1]' _cell_volume [60.0111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.8977 1.0 Ni Ni1 1 0.5000 0.5000 0.5366 1.0 O O2 1 0.5000 0.0000 0.6218 1.0 O O3 1 0.5000 0.5000 0.0421 1.0 F F4 1 0.0000 0.5000 0.4935 1.0 ]
Perov-5	5480	MnAsN2O	data_[Mn1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8395] _cell_length_b [3.8395] _cell_length_c [3.8395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnAsN2O] _chemical_formula_sum '[Mn1 As1 N2 O1]' _cell_volume [56.6016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.1709 1.0 As As1 1 0.5000 0.5000 0.4851 1.0 N N2 2 0.0000 0.5000 0.3698 1.0 O O3 1 0.5000 0.5000 0.9436 1.0 ]
Perov-5	8443	MoPbSO2	data_[Mo1Pb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.6372] _cell_length_b [4.6372] _cell_length_c [4.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoPbSO2] _chemical_formula_sum '[Mo1 Pb1 S1 O2]' _cell_volume [99.7188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.4175 1.0 Pb Pb1 1 0.5000 0.5000 0.6682 1.0 S S2 1 0.0000 0.5000 0.2229 1.0 O O3 1 0.5000 0.0000 0.5258 1.0 O O4 1 0.5000 0.5000 0.1567 1.0 ]
Perov-5	2265	CrCdNO2	data_[Cr1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7940] _cell_length_b [3.7940] _cell_length_c [3.7940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCdNO2] _chemical_formula_sum '[Cr1 Cd1 N1 O2]' _cell_volume [54.6135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	17297	LiPdN3	data_[Li1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6176] _cell_length_b [3.6176] _cell_length_c [3.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiPdN3] _chemical_formula_sum '[Li1 Pd1 N3]' _cell_volume [47.3451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	4666	NaCoNOF	data_[Na1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1557] _cell_length_b [4.1557] _cell_length_c [4.1557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaCoNOF] _chemical_formula_sum '[Na1 Co1 N1 O1 F1]' _cell_volume [71.7683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	10572	CaVSO2	data_[Ca1V1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4331] _cell_length_b [4.4331] _cell_length_c [4.4331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaVSO2] _chemical_formula_sum '[Ca1 V1 S1 O2]' _cell_volume [87.1198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.6624 1.0 V V1 1 0.0000 0.0000 0.9363 1.0 S S2 1 0.0000 0.5000 0.0627 1.0 O O3 1 0.5000 0.0000 0.7952 1.0 O O4 1 0.5000 0.5000 0.1688 1.0 ]
Perov-5	2141	CuSnNO2	data_[Cu1Sn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9223] _cell_length_b [3.9223] _cell_length_c [3.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuSnNO2] _chemical_formula_sum '[Cu1 Sn1 N1 O2]' _cell_volume [60.3443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.5212 1.0 Sn Sn1 1 0.0000 0.0000 0.1614 1.0 N N2 1 0.0000 0.5000 0.4346 1.0 O O3 1 0.5000 0.0000 0.4649 1.0 O O4 1 0.5000 0.5000 0.0092 1.0 ]
Perov-5	9430	GaSnSO2	data_[Ga1Sn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3461] _cell_length_b [4.3461] _cell_length_c [4.3461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaSnSO2] _chemical_formula_sum '[Ga1 Sn1 S1 O2]' _cell_volume [82.0904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5711 1.0 Sn Sn1 1 0.0000 0.0000 0.0254 1.0 S S2 1 0.0000 0.5000 0.3913 1.0 O O3 1 0.5000 0.0000 0.5183 1.0 O O4 1 0.5000 0.5000 0.0104 1.0 ]
Perov-5	11893	BaZnO2F	data_[Ba1Zn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1962] _cell_length_b [4.1962] _cell_length_c [4.1962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZnO2F] _chemical_formula_sum '[Ba1 Zn1 O2 F1]' _cell_volume [73.8868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	12539	HgRuO2F	data_[Hg1Ru1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1072] _cell_length_b [4.1072] _cell_length_c [4.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgRuO2F] _chemical_formula_sum '[Hg1 Ru1 O2 F1]' _cell_volume [69.2861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	7890	RbTlN2O	data_[Rb1Tl1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5951] _cell_length_b [4.5951] _cell_length_c [4.5951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTlN2O] _chemical_formula_sum '[Rb1 Tl1 N2 O1]' _cell_volume [97.0273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Tl Tl1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	14804	CdRuO3	data_[Cd1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1418] _cell_length_b [4.1418] _cell_length_c [4.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdRuO3] _chemical_formula_sum '[Cd1 Ru1 O3]' _cell_volume [71.0510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	14851	RbPdO3	data_[Rb1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3840] _cell_length_b [4.3840] _cell_length_c [4.3840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbPdO3] _chemical_formula_sum '[Rb1 Pd1 O3]' _cell_volume [84.2556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1785	LaCdNO2	data_[La1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5479] _cell_length_b [4.5479] _cell_length_c [4.5479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaCdNO2] _chemical_formula_sum '[La1 Cd1 N1 O2]' _cell_volume [94.0636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5168 1.0 Cd Cd1 1 0.0000 0.0000 0.1461 1.0 N N2 1 0.0000 0.5000 0.0450 1.0 O O3 1 0.5000 0.0000 0.4012 1.0 O O4 1 0.5000 0.5000 0.0086 1.0 ]
Perov-5	15475	NaNiO3	data_[Na1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0472] _cell_length_b [4.0472] _cell_length_c [4.0472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaNiO3] _chemical_formula_sum '[Na1 Ni1 O3]' _cell_volume [66.2929] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.6477 1.0 Ni Ni1 1 0.0000 0.0000 0.2148 1.0 O O2 2 0.0000 0.5000 0.2061 1.0 O O3 1 0.5000 0.5000 0.1477 1.0 ]
Perov-5	85	MoAuNO2	data_[Mo1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0043] _cell_length_b [4.0043] _cell_length_c [4.0043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoAuNO2] _chemical_formula_sum '[Mo1 Au1 N1 O2]' _cell_volume [64.2070] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.5000 0.5000 0.4971 1.0 Au Au1 1 0.0000 0.0000 0.0843 1.0 N N2 1 0.0000 0.5000 0.3685 1.0 O O3 1 0.5000 0.0000 0.5234 1.0 O O4 1 0.5000 0.5000 0.9510 1.0 ]
Perov-5	12373	NiRuO2F	data_[Ni1Ru1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9364] _cell_length_b [3.9364] _cell_length_c [3.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiRuO2F] _chemical_formula_sum '[Ni1 Ru1 O2 F1]' _cell_volume [60.9946] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	1642	ZnBNO2	data_[Zn1B1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6765] _cell_length_b [3.6765] _cell_length_c [3.6765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnBNO2] _chemical_formula_sum '[Zn1 B1 N1 O2]' _cell_volume [49.6939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5550 1.0 B B1 1 0.0000 0.0000 0.2805 1.0 N N2 1 0.0000 0.5000 0.1839 1.0 O O3 1 0.5000 0.0000 0.4394 1.0 O O4 1 0.5000 0.5000 0.0422 1.0 ]
Perov-5	14381	CaReO3	data_[Ca1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1476] _cell_length_b [4.1476] _cell_length_c [4.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaReO3] _chemical_formula_sum '[Ca1 Re1 O3]' _cell_volume [71.3485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5160 1.0 Re Re1 1 0.0000 0.0000 0.2567 1.0 O O2 2 0.0000 0.5000 0.2923 1.0 O O3 1 0.5000 0.5000 0.9959 1.0 ]
Perov-5	72	TiMnNO2	data_[Ti1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9327] _cell_length_b [3.9327] _cell_length_c [3.9327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiMnNO2] _chemical_formula_sum '[Ti1 Mn1 N1 O2]' _cell_volume [60.8227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.4731 1.0 Mn Mn1 1 0.0000 0.0000 0.2247 1.0 N N2 1 0.0000 0.5000 0.3597 1.0 O O3 1 0.5000 0.0000 0.3696 1.0 O O4 1 0.5000 0.5000 0.9204 1.0 ]
Perov-5	2828	CaAlNOF	data_[Ca1Al1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8688] _cell_length_b [3.8688] _cell_length_c [3.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaAlNOF] _chemical_formula_sum '[Ca1 Al1 N1 O1 F1]' _cell_volume [57.9060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	16756	CoAgN3	data_[Co1Ag1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8998] _cell_length_b [3.8998] _cell_length_c [3.8998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAgN3] _chemical_formula_sum '[Co1 Ag1 N3]' _cell_volume [59.3092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2671 1.0 Ag Ag1 1 0.5000 0.5000 0.7183 1.0 N N2 2 0.0000 0.5000 0.2601 1.0 N N3 1 0.5000 0.5000 0.2154 1.0 ]
Perov-5	17180	HgWN3	data_[Hg1W1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0865] _cell_length_b [4.0865] _cell_length_c [4.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgWN3] _chemical_formula_sum '[Hg1 W1 N3]' _cell_volume [68.2418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1.0 W W1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	2937	LaCrNOF	data_[La1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0365] _cell_length_b [4.0365] _cell_length_c [4.0365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaCrNOF] _chemical_formula_sum '[La1 Cr1 N1 O1 F1]' _cell_volume [65.7678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	7056	ZnReN2O	data_[Zn1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1125] _cell_length_b [4.1125] _cell_length_c [4.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnReN2O] _chemical_formula_sum '[Zn1 Re1 N2 O1]' _cell_volume [69.5510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.2672 1.0 Re Re1 1 0.0000 0.0000 0.4894 1.0 N N2 2 0.0000 0.5000 0.4909 1.0 O O3 1 0.5000 0.5000 0.8021 1.0 ]
Perov-5	5447	LaCuN2O	data_[La1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9251] _cell_length_b [3.9251] _cell_length_c [3.9251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCuN2O] _chemical_formula_sum '[La1 Cu1 N2 O1]' _cell_volume [60.4732] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	10070	MgInSO2	data_[Mg1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3365] _cell_length_b [4.3365] _cell_length_c [4.3365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgInSO2] _chemical_formula_sum '[Mg1 In1 S1 O2]' _cell_volume [81.5481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.9414 1.0 In In1 1 0.5000 0.5000 0.7067 1.0 S S2 1 0.0000 0.5000 0.1790 1.0 O O3 1 0.5000 0.0000 0.7878 1.0 O O4 1 0.5000 0.5000 0.2282 1.0 ]
Perov-5	5596	NaNbN2O	data_[Na1Nb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1482] _cell_length_b [4.1482] _cell_length_c [4.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaNbN2O] _chemical_formula_sum '[Na1 Nb1 N2 O1]' _cell_volume [71.3794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0343 1.0 Nb Nb1 1 0.5000 0.5000 0.5226 1.0 N N2 2 0.0000 0.5000 0.4723 1.0 O O3 1 0.5000 0.5000 0.9928 1.0 ]
Perov-5	959	TlWNO2	data_[Tl1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0732] _cell_length_b [4.0732] _cell_length_c [4.0732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlWNO2] _chemical_formula_sum '[Tl1 W1 N1 O2]' _cell_volume [67.5783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	14570	GeRhO3	data_[Ge1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7812] _cell_length_b [3.7812] _cell_length_c [3.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GeRhO3] _chemical_formula_sum '[Ge1 Rh1 O3]' _cell_volume [54.0609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.0000 1.0 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	4604	TlSbNOF	data_[Tl1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3036] _cell_length_b [4.3036] _cell_length_c [4.3036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlSbNOF] _chemical_formula_sum '[Tl1 Sb1 N1 O1 F1]' _cell_volume [79.7094] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	14896	MgIrO3	data_[Mg1Ir1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9401] _cell_length_b [3.9401] _cell_length_c [3.9401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgIrO3] _chemical_formula_sum '[Mg1 Ir1 O3]' _cell_volume [61.1665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	14808	MgTiO3	data_[Mg1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8946] _cell_length_b [3.8946] _cell_length_c [3.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgTiO3] _chemical_formula_sum '[Mg1 Ti1 O3]' _cell_volume [59.0727] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.2172 1.0 Ti Ti1 1 0.5000 0.5000 0.5257 1.0 O O2 2 0.0000 0.5000 0.4360 1.0 O O3 1 0.5000 0.5000 0.9772 1.0 ]
Perov-5	18689	ScCuN3	data_[Sc1Cu1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1536] _cell_length_b [4.1536] _cell_length_c [4.1536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScCuN3] _chemical_formula_sum '[Sc1 Cu1 N3]' _cell_volume [71.6607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	991	TlGeNO2	data_[Tl1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8777] _cell_length_b [3.8777] _cell_length_c [3.8777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlGeNO2] _chemical_formula_sum '[Tl1 Ge1 N1 O2]' _cell_volume [58.3059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	13905	BaHgO3	data_[Ba1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6648] _cell_length_b [4.6648] _cell_length_c [4.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaHgO3] _chemical_formula_sum '[Ba1 Hg1 O3]' _cell_volume [101.5061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1308	FeIrNO2	data_[Fe1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8126] _cell_length_b [3.8126] _cell_length_c [3.8126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [FeIrNO2] _chemical_formula_sum '[Fe1 Ir1 N1 O2]' _cell_volume [55.4216] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.4626 1.0 Ir Ir1 1 0.0000 0.0000 0.7987 1.0 N N2 1 0.0000 0.5000 0.5531 1.0 O O3 1 0.5000 0.0000 0.5459 1.0 O O4 1 0.5000 0.5000 0.0005 1.0 ]
Perov-5	7251	LaSbN2O	data_[La1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [4.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSbN2O] _chemical_formula_sum '[La1 Sb1 N2 O1]' _cell_volume [69.1784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0196 1.0 Sb Sb1 1 0.5000 0.5000 0.5091 1.0 N N2 2 0.0000 0.5000 0.5004 1.0 O O3 1 0.5000 0.5000 0.0065 1.0 ]
Perov-5	17573	BaCaN3	data_[Ba1Ca1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5390] _cell_length_b [4.5390] _cell_length_c [4.5390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaN3] _chemical_formula_sum '[Ba1 Ca1 N3]' _cell_volume [93.5132] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5014 1.0 Ca Ca1 1 0.0000 0.0000 0.0136 1.0 N N2 2 0.0000 0.5000 0.4973 1.0 N N3 1 0.5000 0.5000 0.0007 1.0 ]
Perov-5	4801	BeNiNOF	data_[Be1Ni1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5467] _cell_length_b [3.5467] _cell_length_c [3.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BeNiNOF] _chemical_formula_sum '[Be1 Ni1 N1 O1 F1]' _cell_volume [44.6125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	9250	BeTeSO2	data_[Be1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0599] _cell_length_b [4.0599] _cell_length_c [4.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeTeSO2] _chemical_formula_sum '[Be1 Te1 S1 O2]' _cell_volume [66.9180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5749 1.0 Te Te1 1 0.0000 0.0000 0.1134 1.0 S S2 1 0.0000 0.5000 0.4676 1.0 O O3 1 0.5000 0.0000 0.3936 1.0 O O4 1 0.5000 0.5000 0.9630 1.0 ]
Perov-5	17892	TaPtN3	data_[Ta1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0932] _cell_length_b [4.0932] _cell_length_c [4.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaPtN3] _chemical_formula_sum '[Ta1 Pt1 N3]' _cell_volume [68.5790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Pt Pt1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1093	GaWNO2	data_[Ga1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9192] _cell_length_b [3.9192] _cell_length_c [3.9192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaWNO2] _chemical_formula_sum '[Ga1 W1 N1 O2]' _cell_volume [60.2000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5155 1.0 W W1 1 0.0000 0.0000 0.1782 1.0 N N2 1 0.0000 0.5000 0.3979 1.0 O O3 1 0.5000 0.0000 0.4032 1.0 O O4 1 0.5000 0.5000 0.9902 1.0 ]
Perov-5	7202	SrHfN2O	data_[Sr1Hf1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2645] _cell_length_b [4.2645] _cell_length_c [4.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHfN2O] _chemical_formula_sum '[Sr1 Hf1 N2 O1]' _cell_volume [77.5552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Hf Hf1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	5857	SrSbN2O	data_[Sr1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1039] _cell_length_b [4.1039] _cell_length_c [4.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSbN2O] _chemical_formula_sum '[Sr1 Sb1 N2 O1]' _cell_volume [69.1187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	2274	LiBiNO2	data_[Li1Bi1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3060] _cell_length_b [4.3060] _cell_length_c [4.3060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBiNO2] _chemical_formula_sum '[Li1 Bi1 N1 O2]' _cell_volume [79.8419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	18882	NiRhN3	data_[Ni1Rh1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9073] _cell_length_b [3.9073] _cell_length_c [3.9073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiRhN3] _chemical_formula_sum '[Ni1 Rh1 N3]' _cell_volume [59.6527] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.2937 1.0 Rh Rh1 1 0.5000 0.5000 0.5253 1.0 N N2 2 0.0000 0.5000 0.3319 1.0 N N3 1 0.5000 0.5000 0.9716 1.0 ]
Perov-5	15338	CoAsO3	data_[Co1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9017] _cell_length_b [3.9017] _cell_length_c [3.9017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAsO3] _chemical_formula_sum '[Co1 As1 O3]' _cell_volume [59.3979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.8741 1.0 As As1 1 0.5000 0.5000 0.5503 1.0 O O2 2 0.0000 0.5000 0.6430 1.0 O O3 1 0.5000 0.5000 0.0939 1.0 ]
Perov-5	11790	ZnHgO2F	data_[Zn1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [4.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnHgO2F] _chemical_formula_sum '[Zn1 Hg1 O2 F1]' _cell_volume [66.1233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4281	GaCoNOF	data_[Ga1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8303] _cell_length_b [3.8303] _cell_length_c [3.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GaCoNOF] _chemical_formula_sum '[Ga1 Co1 N1 O1 F1]' _cell_volume [56.1955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	8368	VPdSO2	data_[V1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [4.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VPdSO2] _chemical_formula_sum '[V1 Pd1 S1 O2]' _cell_volume [73.7370] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5733 1.0 Pd Pd1 1 0.0000 0.0000 0.0518 1.0 S S2 1 0.0000 0.5000 0.3381 1.0 O O3 1 0.5000 0.0000 0.5628 1.0 O O4 1 0.5000 0.5000 0.9798 1.0 ]

Perov-5

14387

KHgO3

data_[K1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4923] _cell_length_b [4.4923] _cell_length_c [4.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KHgO3] _chemical_formula_sum '[K1 Hg1 O3]' _cell_volume [90.6589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.0000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

7731

InPbN2O

data_[In1Pb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3601] _cell_length_b [4.3601] _cell_length_c [4.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InPbN2O] _chemical_formula_sum '[In1 Pb1 N2 O1]' _cell_volume [82.8859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Pb Pb1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

2654

ZrGaNO2

data_[Zr1Ga1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9214] _cell_length_b [3.9214] _cell_length_c [3.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZrGaNO2] _chemical_formula_sum '[Zr1 Ga1 N1 O2]' _cell_volume [60.3026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.1418 1.0 Ga Ga1 1 0.5000 0.5000 0.4998 1.0 N N2 1 0.0000 0.5000 0.4216 1.0 O O3 1 0.5000 0.0000 0.4047 1.0 O O4 1 0.5000 0.5000 0.9784 1.0 ]

Perov-5

17152

BaReN3

data_[Ba1Re1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4949] _cell_length_b [4.4949] _cell_length_c [4.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaReN3] _chemical_formula_sum '[Ba1 Re1 N3]' _cell_volume [90.8184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

4772

CoSbNOF

data_[Co1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9086] _cell_length_b [3.9086] _cell_length_c [3.9086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CoSbNOF] _chemical_formula_sum '[Co1 Sb1 N1 O1 F1]' _cell_volume [59.7135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

6386

TeAuN2O

data_[Te1Au1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1349] _cell_length_b [4.1349] _cell_length_c [4.1349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TeAuN2O] _chemical_formula_sum '[Te1 Au1 N2 O1]' _cell_volume [70.6967] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.0000 0.0000 0.1557 1.0 Au Au1 1 0.5000 0.5000 0.5260 1.0 N N2 2 0.0000 0.5000 0.4011 1.0 O O3 1 0.5000 0.5000 0.0138 1.0 ]

Perov-5

1208

YCoNO2

data_[Y1Co1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3171] _cell_length_b [4.3171] _cell_length_c [4.3171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCoNO2] _chemical_formula_sum '[Y1 Co1 N1 O2]' _cell_volume [80.4616] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

6740

AlCrN2O

data_[Al1Cr1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [3.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlCrN2O] _chemical_formula_sum '[Al1 Cr1 N2 O1]' _cell_volume [49.0214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

13603

CsLiO3

data_[Cs1Li1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4693] _cell_length_b [4.4693] _cell_length_c [4.4693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsLiO3] _chemical_formula_sum '[Cs1 Li1 O3]' _cell_volume [89.2699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Li Li1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9156

RbReSO2

data_[Rb1Re1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3795] _cell_length_b [4.3795] _cell_length_c [4.3795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbReSO2] _chemical_formula_sum '[Rb1 Re1 S1 O2]' _cell_volume [83.9990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.9955 1.0 Re Re1 1 0.5000 0.5000 0.5430 1.0 S S2 1 0.0000 0.5000 0.4837 1.0 O O3 1 0.5000 0.0000 0.5171 1.0 O O4 1 0.5000 0.5000 0.9755 1.0 ]

Perov-5

11999

RbSbO2F

data_[Rb1Sb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7110] _cell_length_b [4.7110] _cell_length_c [4.7110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSbO2F] _chemical_formula_sum '[Rb1 Sb1 O2 F1]' _cell_volume [104.5566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

15531

LaAgO3

data_[La1Ag1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6272] _cell_length_b [4.6272] _cell_length_c [4.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaAgO3] _chemical_formula_sum '[La1 Ag1 O3]' _cell_volume [99.0727] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8928

HfIrSO2

data_[Hf1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3883] _cell_length_b [4.3883] _cell_length_c [4.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfIrSO2] _chemical_formula_sum '[Hf1 Ir1 S1 O2]' _cell_volume [84.5056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.4400 1.0 Ir Ir1 1 0.0000 0.0000 0.3184 1.0 S S2 1 0.0000 0.5000 0.1553 1.0 O O3 1 0.5000 0.0000 0.4040 1.0 O O4 1 0.5000 0.5000 0.8700 1.0 ]

Perov-5

11154

CsZrO2F

data_[Cs1Zr1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8436] _cell_length_b [4.8436] _cell_length_c [4.8436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZrO2F] _chemical_formula_sum '[Cs1 Zr1 O2 F1]' _cell_volume [113.6334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

16475

ScGeN3

data_[Sc1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8089] _cell_length_b [3.8089] _cell_length_c [3.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScGeN3] _chemical_formula_sum '[Sc1 Ge1 N3]' _cell_volume [55.2593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

7997

ZnAsN2O

data_[Zn1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9125] _cell_length_b [3.9125] _cell_length_c [3.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnAsN2O] _chemical_formula_sum '[Zn1 As1 N2 O1]' _cell_volume [59.8919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.2138 1.0 As As1 1 0.5000 0.5000 0.5153 1.0 N N2 2 0.0000 0.5000 0.3938 1.0 O O3 1 0.5000 0.5000 0.9712 1.0 ]

Perov-5

10140

BMoSO2

data_[B1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8706] _cell_length_b [3.8706] _cell_length_c [3.8706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BMoSO2] _chemical_formula_sum '[B1 Mo1 S1 O2]' _cell_volume [57.9882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 1 0.5000 0.5000 0.6193 1.0 Mo Mo1 1 0.0000 0.0000 0.1128 1.0 S S2 1 0.0000 0.5000 0.4653 1.0 O O3 1 0.5000 0.0000 0.4273 1.0 O O4 1 0.5000 0.5000 0.9757 1.0 ]

Perov-5

12920

YSnO2F

data_[Y1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3519] _cell_length_b [4.3519] _cell_length_c [4.3519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSnO2F] _chemical_formula_sum '[Y1 Sn1 O2 F1]' _cell_volume [82.4184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

9098

KNiSO2

data_[K1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0403] _cell_length_b [5.0403] _cell_length_c [5.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNiSO2] _chemical_formula_sum '[K1 Ni1 S1 O2]' _cell_volume [128.0476] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

5708

LaCoN2O

data_[La1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3691] _cell_length_b [4.3691] _cell_length_c [4.3691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaCoN2O] _chemical_formula_sum '[La1 Co1 N2 O1]' _cell_volume [83.4019] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.4555 1.0 Co Co1 1 0.0000 0.0000 0.7080 1.0 N N2 2 0.0000 0.5000 0.6844 1.0 O O3 1 0.5000 0.5000 0.9637 1.0 ]

Perov-5

11811

MgSnO2F

data_[Mg1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9552] _cell_length_b [3.9552] _cell_length_c [3.9552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgSnO2F] _chemical_formula_sum '[Mg1 Sn1 O2 F1]' _cell_volume [61.8740] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Sn Sn1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4378

MgPdNOF

data_[Mg1Pd1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9928] _cell_length_b [3.9928] _cell_length_c [3.9928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MgPdNOF] _chemical_formula_sum '[Mg1 Pd1 N1 O1 F1]' _cell_volume [63.6573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

2047

CrHgNO2

data_[Cr1Hg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8218] _cell_length_b [3.8218] _cell_length_c [3.8218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrHgNO2] _chemical_formula_sum '[Cr1 Hg1 N1 O2]' _cell_volume [55.8232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

16958

MnCrN3

data_[Mn1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8091] _cell_length_b [3.8091] _cell_length_c [3.8091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnCrN3] _chemical_formula_sum '[Mn1 Cr1 N3]' _cell_volume [55.2687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.1877 1.0 Cr Cr1 1 0.5000 0.5000 0.4882 1.0 N N2 2 0.0000 0.5000 0.3698 1.0 N N3 1 0.5000 0.5000 0.9194 1.0 ]

Perov-5

16945

LaPdN3

data_[La1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0763] _cell_length_b [4.0763] _cell_length_c [4.0763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaPdN3] _chemical_formula_sum '[La1 Pd1 N3]' _cell_volume [67.7317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0378 1.0 Pd Pd1 1 0.5000 0.5000 0.5376 1.0 N N2 2 0.0000 0.5000 0.4518 1.0 N N3 1 0.5000 0.5000 0.0139 1.0 ]

Perov-5

13000

PbAuO2F

data_[Pb1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4067] _cell_length_b [4.4067] _cell_length_c [4.4067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PbAuO2F] _chemical_formula_sum '[Pb1 Au1 O2 F1]' _cell_volume [85.5739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

11810

RbBaO2F

data_[Rb1Ba1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8607] _cell_length_b [4.8607] _cell_length_c [4.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaO2F] _chemical_formula_sum '[Rb1 Ba1 O2 F1]' _cell_volume [114.8426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Ba Ba1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

12758

RbAlO2F

data_[Rb1Al1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6761] _cell_length_b [4.6761] _cell_length_c [4.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAlO2F] _chemical_formula_sum '[Rb1 Al1 O2 F1]' _cell_volume [102.2477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

6948

CrPdN2O

data_[Cr1Pd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8408] _cell_length_b [3.8408] _cell_length_c [3.8408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPdN2O] _chemical_formula_sum '[Cr1 Pd1 N2 O1]' _cell_volume [56.6586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5237 1.0 Pd Pd1 1 0.0000 0.0000 0.2076 1.0 N N2 2 0.0000 0.5000 0.4364 1.0 O O3 1 0.5000 0.5000 0.9600 1.0 ]

Perov-5

5019

NiSbNOF

data_[Ni1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1330] _cell_length_b [4.1330] _cell_length_c [4.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NiSbNOF] _chemical_formula_sum '[Ni1 Sb1 N1 O1 F1]' _cell_volume [70.5989] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

12738

AlAuO2F

data_[Al1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8521] _cell_length_b [3.8521] _cell_length_c [3.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlAuO2F] _chemical_formula_sum '[Al1 Au1 O2 F1]' _cell_volume [57.1589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4269

NaGeNOF

data_[Na1Ge1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1939] _cell_length_b [4.1939] _cell_length_c [4.1939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NaGeNOF] _chemical_formula_sum '[Na1 Ge1 N1 O1 F1]' _cell_volume [73.7641] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5824 1.0 Ge Ge1 1 0.0000 0.0000 0.1959 1.0 N N2 1 0.5000 0.0000 0.1447 1.0 O O3 1 0.5000 0.5000 0.0760 1.0 F F4 1 0.0000 0.5000 0.4799 1.0 ]

Perov-5

16243

CoGeN3

data_[Co1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7811] _cell_length_b [3.7811] _cell_length_c [3.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoGeN3] _chemical_formula_sum '[Co1 Ge1 N3]' _cell_volume [54.0591] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5323 1.0 Ge Ge1 1 0.0000 0.0000 0.2034 1.0 N N2 2 0.0000 0.5000 0.3963 1.0 N N3 1 0.5000 0.5000 0.9717 1.0 ]

Perov-5

12451

TaNbO2F

data_[Ta1Nb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1701] _cell_length_b [4.1701] _cell_length_c [4.1701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNbO2F] _chemical_formula_sum '[Ta1 Nb1 O2 F1]' _cell_volume [72.5160] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Nb Nb1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

3533

NaZnNOF

data_[Na1Zn1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3659] _cell_length_b [4.3659] _cell_length_c [4.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaZnNOF] _chemical_formula_sum '[Na1 Zn1 N1 O1 F1]' _cell_volume [83.2214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

839

BaSiNO2

data_[Ba1Si1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8856] _cell_length_b [3.8856] _cell_length_c [3.8856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaSiNO2] _chemical_formula_sum '[Ba1 Si1 N1 O2]' _cell_volume [58.6666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0034 1.0 Si Si1 1 0.5000 0.5000 0.5197 1.0 N N2 1 0.0000 0.5000 0.4979 1.0 O O3 1 0.5000 0.0000 0.4980 1.0 O O4 1 0.5000 0.5000 0.9843 1.0 ]

Perov-5

3603

SbWNOF

data_[Sb1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1430] _cell_length_b [4.1430] _cell_length_c [4.1430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SbWNOF] _chemical_formula_sum '[Sb1 W1 N1 O1 F1]' _cell_volume [71.1140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

12513

CoAsO2F

data_[Co1As1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1783] _cell_length_b [4.1783] _cell_length_c [4.1783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoAsO2F] _chemical_formula_sum '[Co1 As1 O2 F1]' _cell_volume [72.9451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2129 1.0 As As1 1 0.5000 0.5000 0.5294 1.0 O O2 1 0.5000 0.0000 0.4053 1.0 O O3 1 0.5000 0.5000 0.9507 1.0 F F4 1 0.0000 0.5000 0.4023 1.0 ]

Perov-5

8783

CaWSO2

data_[Ca1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4824] _cell_length_b [4.4824] _cell_length_c [4.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaWSO2] _chemical_formula_sum '[Ca1 W1 S1 O2]' _cell_volume [90.0581] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5754 1.0 W W1 1 0.0000 0.0000 0.3325 1.0 S S2 1 0.0000 0.5000 0.1308 1.0 O O3 1 0.5000 0.0000 0.4308 1.0 O O4 1 0.5000 0.5000 0.0623 1.0 ]

Perov-5

16931

TiSbN3

data_[Ti1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9588] _cell_length_b [3.9588] _cell_length_c [3.9588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiSbN3] _chemical_formula_sum '[Ti1 Sb1 N3]' _cell_volume [62.0423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

15920

FeRhO3

data_[Fe1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9445] _cell_length_b [3.9445] _cell_length_c [3.9445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [FeRhO3] _chemical_formula_sum '[Fe1 Rh1 O3]' _cell_volume [61.3751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.3188 1.0 Rh Rh1 1 0.5000 0.5000 0.4939 1.0 O O2 2 0.0000 0.5000 0.3820 1.0 O O3 1 0.5000 0.5000 0.9770 1.0 ]

Perov-5

3986

NbTlNOF

data_[Nb1Tl1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2597] _cell_length_b [4.2597] _cell_length_c [4.2597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbTlNOF] _chemical_formula_sum '[Nb1 Tl1 N1 O1 F1]' _cell_volume [77.2943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5316 1.0 Tl Tl1 1 0.0000 0.0000 0.0130 1.0 N N2 1 0.5000 0.0000 0.4847 1.0 O O3 1 0.5000 0.5000 0.9823 1.0 F F4 1 0.0000 0.5000 0.4961 1.0 ]

Perov-5

3428

BaIrNOF

data_[Ba1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.8129] _cell_length_b [4.8129] _cell_length_c [4.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaIrNOF] _chemical_formula_sum '[Ba1 Ir1 N1 O1 F1]' _cell_volume [111.4848] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

13337

AsOsO2F

data_[As1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2581] _cell_length_b [4.2581] _cell_length_c [4.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsOsO2F] _chemical_formula_sum '[As1 Os1 O2 F1]' _cell_volume [77.2051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.5000 0.5000 0.5303 1.0 Os Os1 1 0.0000 0.0000 0.1883 1.0 O O2 1 0.5000 0.0000 0.3449 1.0 O O3 1 0.5000 0.5000 0.9480 1.0 F F4 1 0.0000 0.5000 0.5463 1.0 ]

Perov-5

12675

BeAsO2F

data_[Be1As1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5771] _cell_length_b [3.5771] _cell_length_c [3.5771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAsO2F] _chemical_formula_sum '[Be1 As1 O2 F1]' _cell_volume [45.7695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 As As1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

3582

HfReNOF

data_[Hf1Re1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2213] _cell_length_b [4.2213] _cell_length_c [4.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HfReNOF] _chemical_formula_sum '[Hf1 Re1 N1 O1 F1]' _cell_volume [75.2185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

16419

CaOsN3

data_[Ca1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9369] _cell_length_b [3.9369] _cell_length_c [3.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaOsN3] _chemical_formula_sum '[Ca1 Os1 N3]' _cell_volume [61.0208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

16167

CrSnO3

data_[Cr1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1030] _cell_length_b [4.1030] _cell_length_c [4.1030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrSnO3] _chemical_formula_sum '[Cr1 Sn1 O3]' _cell_volume [69.0700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.1221 1.0 Sn Sn1 1 0.5000 0.5000 0.3898 1.0 O O2 2 0.0000 0.5000 0.2731 1.0 O O3 1 0.5000 0.5000 0.8662 1.0 ]

Perov-5

13314

NbNiO2F

data_[Nb1Ni1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9151] _cell_length_b [3.9151] _cell_length_c [3.9151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbNiO2F] _chemical_formula_sum '[Nb1 Ni1 O2 F1]' _cell_volume [60.0111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.8977 1.0 Ni Ni1 1 0.5000 0.5000 0.5366 1.0 O O2 1 0.5000 0.0000 0.6218 1.0 O O3 1 0.5000 0.5000 0.0421 1.0 F F4 1 0.0000 0.5000 0.4935 1.0 ]

Perov-5

5480

MnAsN2O

data_[Mn1As1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8395] _cell_length_b [3.8395] _cell_length_c [3.8395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnAsN2O] _chemical_formula_sum '[Mn1 As1 N2 O1]' _cell_volume [56.6016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.1709 1.0 As As1 1 0.5000 0.5000 0.4851 1.0 N N2 2 0.0000 0.5000 0.3698 1.0 O O3 1 0.5000 0.5000 0.9436 1.0 ]

Perov-5

8443

MoPbSO2

data_[Mo1Pb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.6372] _cell_length_b [4.6372] _cell_length_c [4.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoPbSO2] _chemical_formula_sum '[Mo1 Pb1 S1 O2]' _cell_volume [99.7188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.4175 1.0 Pb Pb1 1 0.5000 0.5000 0.6682 1.0 S S2 1 0.0000 0.5000 0.2229 1.0 O O3 1 0.5000 0.0000 0.5258 1.0 O O4 1 0.5000 0.5000 0.1567 1.0 ]

Perov-5

2265

CrCdNO2

data_[Cr1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7940] _cell_length_b [3.7940] _cell_length_c [3.7940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCdNO2] _chemical_formula_sum '[Cr1 Cd1 N1 O2]' _cell_volume [54.6135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

17297

LiPdN3

data_[Li1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6176] _cell_length_b [3.6176] _cell_length_c [3.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiPdN3] _chemical_formula_sum '[Li1 Pd1 N3]' _cell_volume [47.3451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

4666

NaCoNOF

data_[Na1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1557] _cell_length_b [4.1557] _cell_length_c [4.1557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaCoNOF] _chemical_formula_sum '[Na1 Co1 N1 O1 F1]' _cell_volume [71.7683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

10572

CaVSO2

data_[Ca1V1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4331] _cell_length_b [4.4331] _cell_length_c [4.4331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaVSO2] _chemical_formula_sum '[Ca1 V1 S1 O2]' _cell_volume [87.1198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.6624 1.0 V V1 1 0.0000 0.0000 0.9363 1.0 S S2 1 0.0000 0.5000 0.0627 1.0 O O3 1 0.5000 0.0000 0.7952 1.0 O O4 1 0.5000 0.5000 0.1688 1.0 ]

Perov-5

2141

CuSnNO2

data_[Cu1Sn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9223] _cell_length_b [3.9223] _cell_length_c [3.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuSnNO2] _chemical_formula_sum '[Cu1 Sn1 N1 O2]' _cell_volume [60.3443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.5212 1.0 Sn Sn1 1 0.0000 0.0000 0.1614 1.0 N N2 1 0.0000 0.5000 0.4346 1.0 O O3 1 0.5000 0.0000 0.4649 1.0 O O4 1 0.5000 0.5000 0.0092 1.0 ]

Perov-5

9430

GaSnSO2

data_[Ga1Sn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3461] _cell_length_b [4.3461] _cell_length_c [4.3461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaSnSO2] _chemical_formula_sum '[Ga1 Sn1 S1 O2]' _cell_volume [82.0904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5711 1.0 Sn Sn1 1 0.0000 0.0000 0.0254 1.0 S S2 1 0.0000 0.5000 0.3913 1.0 O O3 1 0.5000 0.0000 0.5183 1.0 O O4 1 0.5000 0.5000 0.0104 1.0 ]

Perov-5

11893

BaZnO2F

data_[Ba1Zn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1962] _cell_length_b [4.1962] _cell_length_c [4.1962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZnO2F] _chemical_formula_sum '[Ba1 Zn1 O2 F1]' _cell_volume [73.8868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

12539

HgRuO2F

data_[Hg1Ru1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1072] _cell_length_b [4.1072] _cell_length_c [4.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgRuO2F] _chemical_formula_sum '[Hg1 Ru1 O2 F1]' _cell_volume [69.2861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

7890

RbTlN2O

data_[Rb1Tl1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5951] _cell_length_b [4.5951] _cell_length_c [4.5951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTlN2O] _chemical_formula_sum '[Rb1 Tl1 N2 O1]' _cell_volume [97.0273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Tl Tl1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

14804

CdRuO3

data_[Cd1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1418] _cell_length_b [4.1418] _cell_length_c [4.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdRuO3] _chemical_formula_sum '[Cd1 Ru1 O3]' _cell_volume [71.0510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

14851

RbPdO3

data_[Rb1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3840] _cell_length_b [4.3840] _cell_length_c [4.3840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbPdO3] _chemical_formula_sum '[Rb1 Pd1 O3]' _cell_volume [84.2556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1785

LaCdNO2

data_[La1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5479] _cell_length_b [4.5479] _cell_length_c [4.5479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaCdNO2] _chemical_formula_sum '[La1 Cd1 N1 O2]' _cell_volume [94.0636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5168 1.0 Cd Cd1 1 0.0000 0.0000 0.1461 1.0 N N2 1 0.0000 0.5000 0.0450 1.0 O O3 1 0.5000 0.0000 0.4012 1.0 O O4 1 0.5000 0.5000 0.0086 1.0 ]

Perov-5

15475

NaNiO3

data_[Na1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0472] _cell_length_b [4.0472] _cell_length_c [4.0472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaNiO3] _chemical_formula_sum '[Na1 Ni1 O3]' _cell_volume [66.2929] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.6477 1.0 Ni Ni1 1 0.0000 0.0000 0.2148 1.0 O O2 2 0.0000 0.5000 0.2061 1.0 O O3 1 0.5000 0.5000 0.1477 1.0 ]

Perov-5

85

MoAuNO2

data_[Mo1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0043] _cell_length_b [4.0043] _cell_length_c [4.0043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoAuNO2] _chemical_formula_sum '[Mo1 Au1 N1 O2]' _cell_volume [64.2070] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.5000 0.5000 0.4971 1.0 Au Au1 1 0.0000 0.0000 0.0843 1.0 N N2 1 0.0000 0.5000 0.3685 1.0 O O3 1 0.5000 0.0000 0.5234 1.0 O O4 1 0.5000 0.5000 0.9510 1.0 ]

Perov-5

12373

NiRuO2F

data_[Ni1Ru1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9364] _cell_length_b [3.9364] _cell_length_c [3.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiRuO2F] _chemical_formula_sum '[Ni1 Ru1 O2 F1]' _cell_volume [60.9946] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

1642

ZnBNO2

data_[Zn1B1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6765] _cell_length_b [3.6765] _cell_length_c [3.6765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnBNO2] _chemical_formula_sum '[Zn1 B1 N1 O2]' _cell_volume [49.6939] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5550 1.0 B B1 1 0.0000 0.0000 0.2805 1.0 N N2 1 0.0000 0.5000 0.1839 1.0 O O3 1 0.5000 0.0000 0.4394 1.0 O O4 1 0.5000 0.5000 0.0422 1.0 ]

Perov-5

14381

CaReO3

data_[Ca1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1476] _cell_length_b [4.1476] _cell_length_c [4.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaReO3] _chemical_formula_sum '[Ca1 Re1 O3]' _cell_volume [71.3485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5160 1.0 Re Re1 1 0.0000 0.0000 0.2567 1.0 O O2 2 0.0000 0.5000 0.2923 1.0 O O3 1 0.5000 0.5000 0.9959 1.0 ]

Perov-5

72

TiMnNO2

data_[Ti1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9327] _cell_length_b [3.9327] _cell_length_c [3.9327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiMnNO2] _chemical_formula_sum '[Ti1 Mn1 N1 O2]' _cell_volume [60.8227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.4731 1.0 Mn Mn1 1 0.0000 0.0000 0.2247 1.0 N N2 1 0.0000 0.5000 0.3597 1.0 O O3 1 0.5000 0.0000 0.3696 1.0 O O4 1 0.5000 0.5000 0.9204 1.0 ]

Perov-5

2828

CaAlNOF

data_[Ca1Al1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8688] _cell_length_b [3.8688] _cell_length_c [3.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaAlNOF] _chemical_formula_sum '[Ca1 Al1 N1 O1 F1]' _cell_volume [57.9060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

16756

CoAgN3

data_[Co1Ag1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8998] _cell_length_b [3.8998] _cell_length_c [3.8998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAgN3] _chemical_formula_sum '[Co1 Ag1 N3]' _cell_volume [59.3092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2671 1.0 Ag Ag1 1 0.5000 0.5000 0.7183 1.0 N N2 2 0.0000 0.5000 0.2601 1.0 N N3 1 0.5000 0.5000 0.2154 1.0 ]

Perov-5

17180

HgWN3

data_[Hg1W1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0865] _cell_length_b [4.0865] _cell_length_c [4.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgWN3] _chemical_formula_sum '[Hg1 W1 N3]' _cell_volume [68.2418] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1.0 W W1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

2937

LaCrNOF

data_[La1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0365] _cell_length_b [4.0365] _cell_length_c [4.0365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaCrNOF] _chemical_formula_sum '[La1 Cr1 N1 O1 F1]' _cell_volume [65.7678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

7056

ZnReN2O

data_[Zn1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1125] _cell_length_b [4.1125] _cell_length_c [4.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnReN2O] _chemical_formula_sum '[Zn1 Re1 N2 O1]' _cell_volume [69.5510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.2672 1.0 Re Re1 1 0.0000 0.0000 0.4894 1.0 N N2 2 0.0000 0.5000 0.4909 1.0 O O3 1 0.5000 0.5000 0.8021 1.0 ]

Perov-5

5447

LaCuN2O

data_[La1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9251] _cell_length_b [3.9251] _cell_length_c [3.9251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCuN2O] _chemical_formula_sum '[La1 Cu1 N2 O1]' _cell_volume [60.4732] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

10070

MgInSO2

data_[Mg1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3365] _cell_length_b [4.3365] _cell_length_c [4.3365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgInSO2] _chemical_formula_sum '[Mg1 In1 S1 O2]' _cell_volume [81.5481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.9414 1.0 In In1 1 0.5000 0.5000 0.7067 1.0 S S2 1 0.0000 0.5000 0.1790 1.0 O O3 1 0.5000 0.0000 0.7878 1.0 O O4 1 0.5000 0.5000 0.2282 1.0 ]

Perov-5

5596

NaNbN2O

data_[Na1Nb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1482] _cell_length_b [4.1482] _cell_length_c [4.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaNbN2O] _chemical_formula_sum '[Na1 Nb1 N2 O1]' _cell_volume [71.3794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0343 1.0 Nb Nb1 1 0.5000 0.5000 0.5226 1.0 N N2 2 0.0000 0.5000 0.4723 1.0 O O3 1 0.5000 0.5000 0.9928 1.0 ]

Perov-5

959

TlWNO2

data_[Tl1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0732] _cell_length_b [4.0732] _cell_length_c [4.0732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlWNO2] _chemical_formula_sum '[Tl1 W1 N1 O2]' _cell_volume [67.5783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

14570

GeRhO3

data_[Ge1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7812] _cell_length_b [3.7812] _cell_length_c [3.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GeRhO3] _chemical_formula_sum '[Ge1 Rh1 O3]' _cell_volume [54.0609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.0000 1.0 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

4604

TlSbNOF

data_[Tl1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3036] _cell_length_b [4.3036] _cell_length_c [4.3036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlSbNOF] _chemical_formula_sum '[Tl1 Sb1 N1 O1 F1]' _cell_volume [79.7094] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

14896

MgIrO3

data_[Mg1Ir1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9401] _cell_length_b [3.9401] _cell_length_c [3.9401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgIrO3] _chemical_formula_sum '[Mg1 Ir1 O3]' _cell_volume [61.1665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

14808

MgTiO3

data_[Mg1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8946] _cell_length_b [3.8946] _cell_length_c [3.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgTiO3] _chemical_formula_sum '[Mg1 Ti1 O3]' _cell_volume [59.0727] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.2172 1.0 Ti Ti1 1 0.5000 0.5000 0.5257 1.0 O O2 2 0.0000 0.5000 0.4360 1.0 O O3 1 0.5000 0.5000 0.9772 1.0 ]

Perov-5

18689

ScCuN3

data_[Sc1Cu1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1536] _cell_length_b [4.1536] _cell_length_c [4.1536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScCuN3] _chemical_formula_sum '[Sc1 Cu1 N3]' _cell_volume [71.6607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

991

TlGeNO2

data_[Tl1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8777] _cell_length_b [3.8777] _cell_length_c [3.8777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlGeNO2] _chemical_formula_sum '[Tl1 Ge1 N1 O2]' _cell_volume [58.3059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

13905

BaHgO3

data_[Ba1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6648] _cell_length_b [4.6648] _cell_length_c [4.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaHgO3] _chemical_formula_sum '[Ba1 Hg1 O3]' _cell_volume [101.5061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1308

FeIrNO2

data_[Fe1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8126] _cell_length_b [3.8126] _cell_length_c [3.8126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [FeIrNO2] _chemical_formula_sum '[Fe1 Ir1 N1 O2]' _cell_volume [55.4216] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.4626 1.0 Ir Ir1 1 0.0000 0.0000 0.7987 1.0 N N2 1 0.0000 0.5000 0.5531 1.0 O O3 1 0.5000 0.0000 0.5459 1.0 O O4 1 0.5000 0.5000 0.0005 1.0 ]

Perov-5

7251

LaSbN2O

data_[La1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1051] _cell_length_b [4.1051] _cell_length_c [4.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSbN2O] _chemical_formula_sum '[La1 Sb1 N2 O1]' _cell_volume [69.1784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0196 1.0 Sb Sb1 1 0.5000 0.5000 0.5091 1.0 N N2 2 0.0000 0.5000 0.5004 1.0 O O3 1 0.5000 0.5000 0.0065 1.0 ]

Perov-5

17573

BaCaN3

data_[Ba1Ca1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5390] _cell_length_b [4.5390] _cell_length_c [4.5390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaN3] _chemical_formula_sum '[Ba1 Ca1 N3]' _cell_volume [93.5132] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5014 1.0 Ca Ca1 1 0.0000 0.0000 0.0136 1.0 N N2 2 0.0000 0.5000 0.4973 1.0 N N3 1 0.5000 0.5000 0.0007 1.0 ]

Perov-5

4801

BeNiNOF

data_[Be1Ni1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5467] _cell_length_b [3.5467] _cell_length_c [3.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BeNiNOF] _chemical_formula_sum '[Be1 Ni1 N1 O1 F1]' _cell_volume [44.6125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

9250

BeTeSO2

data_[Be1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0599] _cell_length_b [4.0599] _cell_length_c [4.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeTeSO2] _chemical_formula_sum '[Be1 Te1 S1 O2]' _cell_volume [66.9180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5749 1.0 Te Te1 1 0.0000 0.0000 0.1134 1.0 S S2 1 0.0000 0.5000 0.4676 1.0 O O3 1 0.5000 0.0000 0.3936 1.0 O O4 1 0.5000 0.5000 0.9630 1.0 ]

Perov-5

17892

TaPtN3

data_[Ta1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0932] _cell_length_b [4.0932] _cell_length_c [4.0932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaPtN3] _chemical_formula_sum '[Ta1 Pt1 N3]' _cell_volume [68.5790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Pt Pt1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1093

GaWNO2

data_[Ga1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9192] _cell_length_b [3.9192] _cell_length_c [3.9192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaWNO2] _chemical_formula_sum '[Ga1 W1 N1 O2]' _cell_volume [60.2000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5155 1.0 W W1 1 0.0000 0.0000 0.1782 1.0 N N2 1 0.0000 0.5000 0.3979 1.0 O O3 1 0.5000 0.0000 0.4032 1.0 O O4 1 0.5000 0.5000 0.9902 1.0 ]

Perov-5

7202

SrHfN2O

data_[Sr1Hf1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2645] _cell_length_b [4.2645] _cell_length_c [4.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHfN2O] _chemical_formula_sum '[Sr1 Hf1 N2 O1]' _cell_volume [77.5552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Hf Hf1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

5857

SrSbN2O

data_[Sr1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1039] _cell_length_b [4.1039] _cell_length_c [4.1039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrSbN2O] _chemical_formula_sum '[Sr1 Sb1 N2 O1]' _cell_volume [69.1187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

2274

LiBiNO2

data_[Li1Bi1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3060] _cell_length_b [4.3060] _cell_length_c [4.3060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBiNO2] _chemical_formula_sum '[Li1 Bi1 N1 O2]' _cell_volume [79.8419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

18882

NiRhN3

data_[Ni1Rh1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9073] _cell_length_b [3.9073] _cell_length_c [3.9073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NiRhN3] _chemical_formula_sum '[Ni1 Rh1 N3]' _cell_volume [59.6527] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.2937 1.0 Rh Rh1 1 0.5000 0.5000 0.5253 1.0 N N2 2 0.0000 0.5000 0.3319 1.0 N N3 1 0.5000 0.5000 0.9716 1.0 ]

Perov-5

15338

CoAsO3

data_[Co1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9017] _cell_length_b [3.9017] _cell_length_c [3.9017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAsO3] _chemical_formula_sum '[Co1 As1 O3]' _cell_volume [59.3979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.8741 1.0 As As1 1 0.5000 0.5000 0.5503 1.0 O O2 2 0.0000 0.5000 0.6430 1.0 O O3 1 0.5000 0.5000 0.0939 1.0 ]

Perov-5

11790

ZnHgO2F

data_[Zn1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [4.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnHgO2F] _chemical_formula_sum '[Zn1 Hg1 O2 F1]' _cell_volume [66.1233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4281

GaCoNOF

data_[Ga1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8303] _cell_length_b [3.8303] _cell_length_c [3.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GaCoNOF] _chemical_formula_sum '[Ga1 Co1 N1 O1 F1]' _cell_volume [56.1955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

8368

VPdSO2

data_[V1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [4.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VPdSO2] _chemical_formula_sum '[V1 Pd1 S1 O2]' _cell_volume [73.7370] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5733 1.0 Pd Pd1 1 0.0000 0.0000 0.0518 1.0 S S2 1 0.0000 0.5000 0.3381 1.0 O O3 1 0.5000 0.0000 0.5628 1.0 O O4 1 0.5000 0.5000 0.9798 1.0 ]