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MPTS-52
mp-571436
SnI4
data_[Sn1I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.6864] _cell_length_b [6.6864] _cell_length_c [6.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [SnI4] _chemical_formula_sum '[Sn1 I4]' _cell_volume [298.9390] _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 [ Sn Sn0 1 0.0000 0.0000 0.0000 1.0 I I1 4 0.2339 0.2339 0.2339 1.0 ]
MPTS-52
mp-28084
Rb2PdBr6
data_[Rb8Pd4Br24] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7213] _cell_length_b [10.7213] _cell_length_c [10.7213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PdBr6] _chemical_formula_sum '[Rb8 Pd4 Br24]' _cell_volume [1232.3838] _cell_formula_units_Z [4] 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 8 0.2500 0.2500 0.2500 1.0 Pd Pd1 4 0.0000 0.0000 0.0000 1.0 Br Br2 24 0.0000 0.0000 0.2344 1.0 ]
MPTS-52
mp-7592
AgF
data_[Ag4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.0293] _cell_length_b [5.0293] _cell_length_c [5.0293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgF] _chemical_formula_sum '[Ag4 F4]' _cell_volume [127.2101] _cell_formula_units_Z [4] 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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1.0 F F1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-18759
Mn3O4
data_[Mn12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8717] _cell_length_b [5.8717] _cell_length_c [9.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Mn3O4] _chemical_formula_sum '[Mn12 O16]' _cell_volume [330.9095] _cell_formula_units_Z [4] 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 8 0.0000 0.2500 0.1250 1.0 Mn Mn1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.0000 0.2206 0.8838 1.0 ]
MPTS-52
mp-12087
Cu2S
data_[Cu8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5530] _cell_length_b [5.5530] _cell_length_c [5.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2S] _chemical_formula_sum '[Cu8 S4]' _cell_volume [171.2272] _cell_formula_units_Z [4] 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 8 0.2500 0.2500 0.2500 1.0 S S1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-224
WS2
data_[W2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1907] _cell_length_b [3.1907] _cell_length_c [14.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [WS2] _chemical_formula_sum '[W2 S4]' _cell_volume [125.2197] _cell_formula_units_Z [2] 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 [ W W0 2 0.3333 0.6667 0.2500 1.0 S S1 4 0.3333 0.6667 0.6392 1.0 ]
MPTS-52
mp-948
ZnTe
data_[Zn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7705] _cell_length_b [5.7705] _cell_length_c [5.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnTe] _chemical_formula_sum '[Zn4 Te4]' _cell_volume [192.1512] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Te Te1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-22071
SbO2
data_[Sb32O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5266] _cell_length_b [10.5266] _cell_length_c [10.5266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SbO2] _chemical_formula_sum '[Sb32 O64]' _cell_volume [1166.4486] _cell_formula_units_Z [32] 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 32 0.1238 0.1238 0.3762 1.0 O O1 48 0.0000 0.0000 0.1957 1.0 O O2 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-2282
NiS2
data_[Ni4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.6062] _cell_length_b [5.6062] _cell_length_c [5.6062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [NiS2] _chemical_formula_sum '[Ni4 S8]' _cell_volume [176.2042] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1064 0.6064 0.8936 1.0 ]
MPTS-52
mp-16365
SnSb
data_[Sn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9185] _cell_length_b [6.9185] _cell_length_c [6.9185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnSb] _chemical_formula_sum '[Sn4 Sb4]' _cell_volume [331.1516] _cell_formula_units_Z [4] 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 [ Sn Sn0 4 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-1078646
K2Cu(Cl2O)2
data_[K4Cu2Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6221] _cell_length_b [7.6221] _cell_length_c [7.9183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Cu(Cl2O)2] _chemical_formula_sum '[K4 Cu2 Cl8 O4]' _cell_volume [460.0287] _cell_formula_units_Z [2] 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 4 0.0000 0.5000 0.2500 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 8 0.2114 0.2114 0.0000 1.0 O O3 4 0.0000 0.0000 0.4224 1.0 ]
MPTS-52
mp-972
MnSe
data_[Mn4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4107] _cell_length_b [5.4107] _cell_length_c [5.4107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnSe] _chemical_formula_sum '[Mn4 Se4]' _cell_volume [158.4058] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Se Se1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-1519
CaTe
data_[Ca4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3972] _cell_length_b [6.3972] _cell_length_c [6.3972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaTe] _chemical_formula_sum '[Ca4 Te4]' _cell_volume [261.8035] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Te Te1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-16364
SnTe
data_[Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2223] _cell_length_b [7.2223] _cell_length_c [7.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnTe] _chemical_formula_sum '[Sn4 Te4]' _cell_volume [376.7256] _cell_formula_units_Z [4] 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 [ Sn Sn0 4 0.0000 0.0000 0.0000 1.0 Te Te1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-1620
Si2W
data_[Si4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2336] _cell_length_b [3.2336] _cell_length_c [7.8675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2W] _chemical_formula_sum '[Si4 W2]' _cell_volume [82.2614] _cell_formula_units_Z [2] 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 [ Si Si0 4 0.0000 0.0000 0.3349 1.0 W W1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1958
SrTe
data_[Sr4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7241] _cell_length_b [6.7241] _cell_length_c [6.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrTe] _chemical_formula_sum '[Sr4 Te4]' _cell_volume [304.0267] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Te Te1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-5878
KZnF3
data_[K1Zn1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1316] _cell_length_b [4.1316] _cell_length_c [4.1316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KZnF3] _chemical_formula_sum '[K1 Zn1 F3]' _cell_volume [70.5259] _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 0.0000 0.0000 0.0000 1.0 Zn Zn1 1 0.5000 0.5000 0.5000 1.0 F F2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-2619
FeSb
data_[Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0148] _cell_length_b [4.0148] _cell_length_c [5.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeSb] _chemical_formula_sum '[Fe2 Sb2]' _cell_volume [70.0717] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Sb Sb1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-20012
InSb
data_[In4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6332] _cell_length_b [6.6332] _cell_length_c [6.6332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InSb] _chemical_formula_sum '[In4 Sb4]' _cell_volume [291.8593] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-4406
CaSO4
data_[Ca4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1031] _cell_length_b [6.2919] _cell_length_c [7.0941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaSO4] _chemical_formula_sum '[Ca4 S4 O16]' _cell_volume [317.0453] _cell_formula_units_Z [4] 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 4 0.0000 0.3485 0.7500 1.0 S S1 4 0.0000 0.1562 0.2500 1.0 O O2 8 0.0000 0.2990 0.0823 1.0 O O3 8 0.1689 0.0160 0.2500 1.0 ]
MPTS-52
mp-647533
Sb2O5
data_[Sb32O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.0939] _cell_length_b [11.0939] _cell_length_c [11.0939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sb2O5] _chemical_formula_sum '[Sb32 O80]' _cell_volume [1365.3664] _cell_formula_units_Z [16] 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 32 0.1199 0.1199 0.3801 1.0 O O1 48 0.0000 0.0000 0.1849 1.0 O O2 16 0.1250 0.1250 0.1250 1.0 O O3 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-1156
GaSb
data_[Ga4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2191] _cell_length_b [6.2191] _cell_length_c [6.2191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaSb] _chemical_formula_sum '[Ga4 Sb4]' _cell_volume [240.5330] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-30084
Al2FeO4
data_[Al16Fe8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.2478] _cell_length_b [8.2478] _cell_length_c [8.2478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2FeO4] _chemical_formula_sum '[Al16 Fe8 O32]' _cell_volume [561.0602] _cell_formula_units_Z [8] 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 16 0.1250 0.1250 0.1250 1.0 Fe Fe1 8 0.0000 0.0000 0.5000 1.0 O O2 32 0.1094 0.1094 0.8906 1.0 ]
MPTS-52
mp-5132
YPO4
data_[Y4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9823] _cell_length_b [6.9823] _cell_length_c [6.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YPO4] _chemical_formula_sum '[Y4 P4 O16]' _cell_volume [296.0088] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.5000 1.0 P P1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.0000 0.1739 0.8401 1.0 ]
MPTS-52
mp-1000
BaTe
data_[Ba4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0898] _cell_length_b [7.0898] _cell_length_c [7.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaTe] _chemical_formula_sum '[Ba4 Te4]' _cell_volume [356.3643] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Te Te1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-30083
TlBi
data_[Tl1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9917] _cell_length_b [3.9917] _cell_length_c [3.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlBi] _chemical_formula_sum '[Tl1 Bi1]' _cell_volume [63.6029] _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 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1078734
Co(IN2)3
data_[Co4I12N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9653] _cell_length_b [7.9653] _cell_length_c [7.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co(IN2)3] _chemical_formula_sum '[Co4 I12 N24]' _cell_volume [505.3573] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 I I1 8 0.2500 0.2500 0.2500 1.0 I I2 4 0.0000 0.0000 0.5000 1.0 N N3 24 0.0000 0.0000 0.2392 1.0 ]
MPTS-52
mp-2070
CoS2
data_[Co4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.5064] _cell_length_b [5.5064] _cell_length_c [5.5064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CoS2] _chemical_formula_sum '[Co4 S8]' _cell_volume [166.9566] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1121 0.6121 0.8879 1.0 ]
MPTS-52
mp-6493
CaMgSiO4
data_[Ca4Mg4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.2236] _cell_length_b [6.4313] _cell_length_c [4.8689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaMgSiO4] _chemical_formula_sum '[Ca4 Mg4 Si4 O16]' _cell_volume [351.4454] _cell_formula_units_Z [4] 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 4 0.2229 0.7500 0.4792 1.0 Mg Mg1 4 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.0812 0.2500 0.4107 1.0 O O3 8 0.1474 0.0447 0.2720 1.0 O O4 4 0.0512 0.7500 0.7477 1.0 O O5 4 0.0776 0.2500 0.7463 1.0 ]
MPTS-52
mp-2030
RuS2
data_[Ru4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.6558] _cell_length_b [5.6558] _cell_length_c [5.6558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RuS2] _chemical_formula_sum '[Ru4 S8]' _cell_volume [180.9203] _cell_formula_units_Z [4] 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 [ Ru Ru0 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1128 0.6128 0.8872 1.0 ]
MPTS-52
mp-35
Mn
data_[Mn58] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.6185] _cell_length_b [8.6185] _cell_length_c [8.6185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Mn] _chemical_formula_sum '[Mn58]' _cell_volume [640.1692] _cell_formula_units_Z [58] 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 24 0.0355 0.3562 0.3562 1.0 Mn Mn1 24 0.0891 0.0891 0.2825 1.0 Mn Mn2 8 0.1812 0.1812 0.8188 1.0 Mn Mn3 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1038
MgCu2
data_[Mg8Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0190] _cell_length_b [7.0190] _cell_length_c [7.0190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCu2] _chemical_formula_sum '[Mg8 Cu16]' _cell_volume [345.7988] _cell_formula_units_Z [8] 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 8 0.0000 0.0000 0.0000 1.0 Cu Cu1 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-2592
Si2Mo
data_[Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2204] _cell_length_b [3.2204] _cell_length_c [7.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2Mo] _chemical_formula_sum '[Si4 Mo2]' _cell_volume [81.6084] _cell_formula_units_Z [2] 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 [ Si Si0 4 0.0000 0.0000 0.3352 1.0 Mo Mo1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-610
MnAs
data_[Mn2As2] 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 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6573] _cell_length_b [3.6573] _cell_length_c [5.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnAs] _chemical_formula_sum '[Mn2 As2]' _cell_volume [63.7346] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 As As1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-1124
MgZn2
data_[Mg4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2513] _cell_length_b [5.2513] _cell_length_c [8.4452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MgZn2] _chemical_formula_sum '[Mg4 Zn8]' _cell_volume [201.6848] _cell_formula_units_Z [4] 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 4 0.3333 0.6667 0.0624 1.0 Zn Zn1 6 0.1704 0.3407 0.7500 1.0 Zn Zn2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-644311
CuPt
data_[Cu3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7465] _cell_length_b [2.7465] _cell_length_c [12.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CuPt] _chemical_formula_sum '[Cu3 Pt3]' _cell_volume [84.0289] _cell_formula_units_Z [3] 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 3 0.0000 0.0000 0.0000 1.0 Pt Pt1 3 -0.0000 -0.0000 0.5000 1.0 ]
MPTS-52
mp-3347
Be2SiO4
data_[Be36Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.5730] _cell_length_b [12.5730] _cell_length_c [8.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Be2SiO4] _chemical_formula_sum '[Be36 Si18 O72]' _cell_volume [1137.9184] _cell_formula_units_Z [18] 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 18 0.0155 0.2098 0.4156 1.0 Be Be1 18 0.0171 0.2115 0.0844 1.0 Si Si2 18 0.0157 0.2113 0.7500 1.0 O O3 18 0.0001 0.6673 0.5834 1.0 O O4 18 0.0865 0.2084 0.5845 1.0 O O5 18 0.0875 0.2096 0.9155 1.0 O O6 18 0.0875 0.2092 0.2497 1.0 ]
MPTS-52
mp-1080142
Co(N2Cl)3
data_[Co4N24Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0638] _cell_length_b [8.0638] _cell_length_c [8.0638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co(N2Cl)3] _chemical_formula_sum '[Co4 N24 Cl12]' _cell_volume [524.3397] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 N N1 24 0.0000 0.0000 0.2224 1.0 Cl Cl2 8 0.2500 0.2500 0.2500 1.0 Cl Cl3 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-2908
Al2ZnO4
data_[Al16Zn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1779] _cell_length_b [8.1779] _cell_length_c [8.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2ZnO4] _chemical_formula_sum '[Al16 Zn8 O32]' _cell_volume [546.9292] _cell_formula_units_Z [8] 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 16 0.1250 0.1250 0.6250 1.0 Zn Zn1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1105 0.1105 0.3895 1.0 ]
MPTS-52
mp-6958
TlSb
data_[Tl1Sb1] 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 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9006] _cell_length_b [3.9006] _cell_length_c [3.9006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlSb] _chemical_formula_sum '[Tl1 Sb1]' _cell_volume [59.3457] _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 ]
MPTS-52
mp-22169
MoPbO4
data_[Mo4Pb4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.5242] _cell_length_b [5.5242] _cell_length_c [12.3397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [MoPbO4] _chemical_formula_sum '[Mo4 Pb4 O16]' _cell_volume [376.5687] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.5000 1.0 Pb Pb1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1356 0.2369 0.4194 1.0 ]
MPTS-52
mp-4124
CaCN2
data_[Ca3C3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7213] _cell_length_b [3.7213] _cell_length_c [14.8744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCN2] _chemical_formula_sum '[Ca3 C3 N6]' _cell_volume [178.3807] _cell_formula_units_Z [3] 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 3 0.0000 0.0000 0.0000 1.0 C C1 3 -0.0000 -0.0000 0.5000 1.0 N N2 6 0.0000 0.0000 0.4169 1.0 ]
MPTS-52
mp-20905
OsS2
data_[Os4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.6642] _cell_length_b [5.6642] _cell_length_c [5.6642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [OsS2] _chemical_formula_sum '[Os4 S8]' _cell_volume [181.7208] _cell_formula_units_Z [4] 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 [ Os Os0 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1160 0.6160 0.8840 1.0 ]
MPTS-52
mp-786
MnSb
data_[Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1005] _cell_length_b [4.1005] _cell_length_c [5.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnSb] _chemical_formula_sum '[Mn2 Sb2]' _cell_volume [81.7221] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Sb Sb1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-560976
KNiF3
data_[K1Ni1F3] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0692] _cell_length_b [4.0692] _cell_length_c [4.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNiF3] _chemical_formula_sum '[K1 Ni1 F3]' _cell_volume [67.3780] _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 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 F F2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-788
CoTe
data_[Co2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9092] _cell_length_b [3.9092] _cell_length_c [5.3035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoTe] _chemical_formula_sum '[Co2 Te2]' _cell_volume [70.1896] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Te Te1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-10760
MgSe
data_[Mg4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5109] _cell_length_b [5.5109] _cell_length_c [5.5109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgSe] _chemical_formula_sum '[Mg4 Se4]' _cell_volume [167.3691] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Se Se1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-8217
Cs2GeF6
data_[Cs8Ge4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.1725] _cell_length_b [9.1725] _cell_length_c [9.1725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2GeF6] _chemical_formula_sum '[Cs8 Ge4 F24]' _cell_volume [771.7205] _cell_formula_units_Z [4] 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 8 0.2500 0.2500 0.2500 1.0 Ge Ge1 4 0.0000 0.0000 0.0000 1.0 F F2 24 0.0000 0.0000 0.2005 1.0 ]
MPTS-52
mp-2998
BaTiO3
data_[Ba1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0356] _cell_length_b [4.0356] _cell_length_c [4.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTiO3] _chemical_formula_sum '[Ba1 Ti1 O3]' _cell_volume [65.7232] _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 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-7991
BN
data_[B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.5116] _cell_length_b [2.5116] _cell_length_c [8.2678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BN] _chemical_formula_sum '[B2 N2]' _cell_volume [45.1670] _cell_formula_units_Z [2] 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 2 0.3333 0.6667 0.2500 1.0 N N1 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52
mp-7986
CaSnO3
data_[Ca1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0664] _cell_length_b [4.0664] _cell_length_c [4.0664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaSnO3] _chemical_formula_sum '[Ca1 Sn1 O3]' _cell_volume [67.2416] _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 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-426
CoSe
data_[Co2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6074] _cell_length_b [3.6074] _cell_length_c [5.2074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSe] _chemical_formula_sum '[Co2 Se2]' _cell_volume [58.6878] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-19048
BaWO4
data_[Ba4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.7434] _cell_length_b [5.7434] _cell_length_c [12.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [BaWO4] _chemical_formula_sum '[Ba4 W4 O16]' _cell_volume [424.7306] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.5000 1.0 W W1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1260 0.2317 0.9213 1.0 ]
MPTS-52
mp-203
NiTe
data_[Ni2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0195] _cell_length_b [4.0195] _cell_length_c [5.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiTe] _chemical_formula_sum '[Ni2 Te2]' _cell_volume [73.7478] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Te Te1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-10761
FeTe
data_[Fe2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1045] _cell_length_b [4.1045] _cell_length_c [5.0812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeTe] _chemical_formula_sum '[Fe2 Te2]' _cell_volume [74.1350] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Te Te1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-19276
BaMoO4
data_[Ba4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.7034] _cell_length_b [5.7034] _cell_length_c [13.0781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [BaMoO4] _chemical_formula_sum '[Ba4 Mo4 O16]' _cell_volume [425.4134] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Mo Mo1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1202 0.2658 0.8266 1.0 ]
MPTS-52
mp-22410
PbWO4
data_[Pb4W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.5680] _cell_length_b [5.5680] _cell_length_c [12.2506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [PbWO4] _chemical_formula_sum '[Pb4 W4 O16]' _cell_volume [379.7980] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.5000 1.0 W W1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1401 0.7649 0.9178 1.0 ]
MPTS-52
mp-1196954
Yb2O3
data_[Yb32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [10.7076] _cell_length_b [10.7076] _cell_length_c [10.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Yb2O3] _chemical_formula_sum '[Yb32 O48]' _cell_volume [1227.6697] _cell_formula_units_Z [16] 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 [ Yb Yb0 12 0.0000 0.2500 0.2847 1.0 Yb Yb1 12 0.0000 0.2500 0.7773 1.0 Yb Yb2 8 0.0035 0.0035 0.0035 1.0 O O3 24 0.0997 0.8619 0.8732 1.0 O O4 24 0.1018 0.3620 0.1350 1.0 ]
MPTS-52
mp-2194
TiSe2
data_[Ti1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5443] _cell_length_b [3.5443] _cell_length_c [6.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TiSe2] _chemical_formula_sum '[Ti1 Se2]' _cell_volume [72.8208] _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 Se Se1 2 0.3333 0.6667 0.2312 1.0 ]
MPTS-52
mp-1641
CrSb
data_[Cr2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0176] _cell_length_b [4.0176] _cell_length_c [5.8902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CrSb] _chemical_formula_sum '[Cr2 Sb2]' _cell_volume [82.3362] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Sb Sb1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-1039
MgTe
data_[Mg2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6109] _cell_length_b [4.6109] _cell_length_c [7.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [MgTe] _chemical_formula_sum '[Mg2 Te2]' _cell_volume [138.2618] _cell_formula_units_Z [2] 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 2 0.3333 0.6667 0.9969 1.0 Te Te1 2 0.3333 0.6667 0.3731 1.0 ]
MPTS-52
mp-2189
CrSe
data_[Cr2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7765] _cell_length_b [3.7765] _cell_length_c [6.1361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CrSe] _chemical_formula_sum '[Cr2 Se2]' _cell_volume [75.7896] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-723629
NaI
data_[Na4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.4290] _cell_length_b [4.4290] _cell_length_c [16.7275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NaI] _chemical_formula_sum '[Na4 I4]' _cell_volume [328.1324] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.5000 1.0 I I1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-794
CrTe
data_[Cr2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1368] _cell_length_b [4.1368] _cell_length_c [6.3291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CrTe] _chemical_formula_sum '[Cr2 Te2]' _cell_volume [93.8005] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 Te Te1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-821313
FeO2
data_[Fe1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.9914] _cell_length_b [2.9914] _cell_length_c [4.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [FeO2] _chemical_formula_sum '[Fe1 O2]' _cell_volume [37.4153] _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 0.5000 1.0 O O1 2 0.3333 0.6667 0.6998 1.0 ]
MPTS-52
mp-5229
SrTiO3
data_[Sr1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9451] _cell_length_b [3.9451] _cell_length_c [3.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrTiO3] _chemical_formula_sum '[Sr1 Ti1 O3]' _cell_volume [61.4022] _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 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-2699
CaSi2
data_[Ca6Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8749] _cell_length_b [3.8749] _cell_length_c [30.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaSi2] _chemical_formula_sum '[Ca6 Si12]' _cell_volume [395.3015] _cell_formula_units_Z [6] 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 6 0.0000 0.0000 0.0800 1.0 Si Si1 6 0.0000 0.0000 0.1826 1.0 Si Si2 6 0.0000 0.0000 0.3471 1.0 ]
MPTS-52
mp-542112
CaZrO3
data_[Ca1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1601] _cell_length_b [4.1601] _cell_length_c [4.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaZrO3] _chemical_formula_sum '[Ca1 Zr1 O3]' _cell_volume [71.9950] _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 Zr Zr1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-19313
Zn(FeO2)2
data_[Zn8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5379] _cell_length_b [8.5379] _cell_length_c [8.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zn(FeO2)2] _chemical_formula_sum '[Zn8 Fe16 O32]' _cell_volume [622.3830] _cell_formula_units_Z [8] 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 8 0.0000 0.0000 0.0000 1.0 Fe Fe1 16 0.1250 0.1250 0.6250 1.0 O O2 32 0.1144 0.1144 0.3856 1.0 ]
MPTS-52
mp-1907
TiTe2
data_[Ti1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7795] _cell_length_b [3.7795] _cell_length_c [6.8169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TiTe2] _chemical_formula_sum '[Ti1 Te2]' _cell_volume [84.3295] _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 Te Te1 2 0.3333 0.6667 0.2528 1.0 ]
MPTS-52
mp-6280
Al2Si(O2F)2
data_[Al8Si4O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8888] _cell_length_b [8.4975] _cell_length_c [4.7080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Al2Si(O2F)2] _chemical_formula_sum '[Al8 Si4 O16 F8]' _cell_volume [355.6066] _cell_formula_units_Z [4] 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 8 0.1305 0.0832 0.9028 1.0 Si Si1 4 0.0601 0.7500 0.6037 1.0 O O2 8 0.0115 0.5929 0.7916 1.0 O O3 4 0.0327 0.2500 0.7013 1.0 O O4 4 0.2440 0.7500 0.5401 1.0 F F5 8 0.2476 0.5557 0.0987 1.0 ]
MPTS-52
mp-570231
CsCdBr3
data_[Cs1Cd1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6232] _cell_length_b [5.6232] _cell_length_c [5.6232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdBr3] _chemical_formula_sum '[Cs1 Cd1 Br3]' _cell_volume [177.8110] _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 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 Br Br2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-510604
Mn2O3
data_[Mn32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.6166] _cell_length_b [9.6166] _cell_length_c [9.6166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Mn2O3] _chemical_formula_sum '[Mn32 O48]' _cell_volume [889.3352] _cell_formula_units_Z [16] 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 24 0.0000 0.2500 0.4643 1.0 Mn Mn1 8 0.2500 0.2500 0.2500 1.0 O O2 48 0.1055 0.1202 0.3355 1.0 ]
MPTS-52
mp-1243
Ga2O3
data_[Ga12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0595] _cell_length_b [5.0595] _cell_length_c [13.6248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ga2O3] _chemical_formula_sum '[Ga12 O18]' _cell_volume [302.0506] _cell_formula_units_Z [6] 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 12 0.0000 0.0000 0.1441 1.0 O O1 18 0.0000 0.3031 0.2500 1.0 ]
MPTS-52
mp-8085
Mg3P2
data_[Mg6P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.0244] _cell_length_b [6.0244] _cell_length_c [6.0244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Mg3P2] _chemical_formula_sum '[Mg6 P4]' _cell_volume [218.6490] _cell_formula_units_Z [2] 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 6 0.0000 0.0000 0.5000 1.0 P P1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-1062795
CoSI
data_[Co4S4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2878] _cell_length_b [6.2878] _cell_length_c [6.2878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoSI] _chemical_formula_sum '[Co4 S4 I4]' _cell_volume [248.6007] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 S S1 4 0.2500 0.2500 0.7500 1.0 I I2 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-2172
AlAs
data_[Al4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7338] _cell_length_b [5.7338] _cell_length_c [5.7338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlAs] _chemical_formula_sum '[Al4 As4]' _cell_volume [188.5027] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 As As1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-2156
TiS2
data_[Ti1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4170] _cell_length_b [3.4170] _cell_length_c [6.4190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TiS2] _chemical_formula_sum '[Ti1 S2]' _cell_volume [64.9063] _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 S S1 2 0.3333 0.6667 0.2210 1.0 ]
MPTS-52
mp-542909
Mn
data_[Mn20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [6.0281] _cell_length_b [6.0281] _cell_length_c [6.0281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [Mn] _chemical_formula_sum '[Mn20]' _cell_volume [219.0513] _cell_formula_units_Z [20] 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 12 0.0529 0.8750 0.6971 1.0 Mn Mn1 8 0.0534 0.0534 0.0534 1.0 ]
MPTS-52
mp-1550
AlP
data_[Al4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5071] _cell_length_b [5.5071] _cell_length_c [5.5071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlP] _chemical_formula_sum '[Al4 P4]' _cell_volume [167.0212] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 P P1 4 0.2500 0.2500 0.7500 1.0 ]
MPTS-52
mp-3925
Co2CuS4
data_[Co16Cu8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.4751] _cell_length_b [9.4751] _cell_length_c [9.4751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Co2CuS4] _chemical_formula_sum '[Co16 Cu8 S32]' _cell_volume [850.6402] _cell_formula_units_Z [8] 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 16 0.1250 0.1250 0.6250 1.0 Cu Cu1 8 0.0000 0.0000 0.0000 1.0 S S2 32 0.1121 0.1121 0.3879 1.0 ]
MPTS-52
mp-4529
K2SO4
data_[K8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5963] _cell_length_b [5.8676] _cell_length_c [10.2586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2SO4] _chemical_formula_sum '[K8 S4 O16]' _cell_volume [457.2442] _cell_formula_units_Z [4] 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 4 0.0075 0.7500 0.2974 1.0 K K1 4 0.1736 0.2500 0.0863 1.0 S S2 4 0.2309 0.2500 0.4193 1.0 O O3 8 0.2023 0.5416 0.8509 1.0 O O4 4 0.0352 0.2500 0.4194 1.0 O O5 4 0.1999 0.7500 0.0565 1.0 ]
MPTS-52
mp-1094130
LiNO3
data_[Li3N3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1226] _cell_length_b [4.1226] _cell_length_c [10.0684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiNO3] _chemical_formula_sum '[Li3 N3 O9]' _cell_volume [148.1978] _cell_formula_units_Z [3] 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 3 0.0000 0.0000 0.0000 1.0 N N1 3 -0.0000 -0.0000 0.5000 1.0 O O2 9 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1840
TiO2
data_[Ti8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.1811] _cell_length_b [9.2739] _cell_length_c [5.5118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti8 O16]' _cell_volume [264.8374] _cell_formula_units_Z [8] 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 8 0.1381 0.6290 0.4073 1.0 O O1 8 0.0357 0.2297 0.3919 1.0 O O2 8 0.1834 0.0103 0.1483 1.0 ]
MPTS-52
mp-545825
NaIO3
data_[Na2I2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9563] _cell_length_b [8.1618] _cell_length_c [5.9927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NaIO3] _chemical_formula_sum '[Na2 I2 O6]' _cell_volume [193.5098] _cell_formula_units_Z [2] 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 2 0.0000 0.0000 0.0000 1.0 I I1 2 0.0000 0.5000 0.5000 1.0 O O2 4 0.2500 0.2500 0.0000 1.0 O O3 2 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-3372
Rb2SO4
data_[Rb8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9761] _cell_length_b [6.0783] _cell_length_c [10.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2SO4] _chemical_formula_sum '[Rb8 S4 O16]' _cell_volume [516.5464] _cell_formula_units_Z [4] 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 4 0.0085 0.7500 0.2998 1.0 Rb Rb1 4 0.1739 0.2500 0.0884 1.0 S S2 4 0.2352 0.2500 0.4181 1.0 O O3 8 0.2000 0.5486 0.8529 1.0 O O4 4 0.0484 0.2500 0.4160 1.0 O O5 4 0.2018 0.7500 0.0511 1.0 ]
MPTS-52
mp-654812
CdCO3
data_[Cd3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4620] _cell_length_b [4.4620] _cell_length_c [11.2968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdCO3] _chemical_formula_sum '[Cd3 C3 O9]' _cell_volume [194.7787] _cell_formula_units_Z [3] 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 3 0.0000 0.0000 0.0000 1.0 C C1 3 -0.0000 -0.0000 0.5000 1.0 O O2 9 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-812
Ho2O3
data_[Ho32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.6106] _cell_length_b [10.6106] _cell_length_c [10.6106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Ho2O3] _chemical_formula_sum '[Ho32 O48]' _cell_volume [1194.5872] _cell_formula_units_Z [16] 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 [ Ho Ho0 24 0.0000 0.2500 0.4673 1.0 Ho Ho1 8 0.2500 0.2500 0.2500 1.0 O O2 48 0.1089 0.1516 0.6204 1.0 ]
MPTS-52
mp-1102791
INO4
data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [4.5014] _cell_length_b [4.5014] _cell_length_c [18.0053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [INO4] _chemical_formula_sum '[I4 N4 O16]' _cell_volume [364.8349] _cell_formula_units_Z [4] 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 [ I I0 4 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1735 0.3200 0.7956 1.0 ]
MPTS-52
mp-10762
Cd3As2
data_[Cd6As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.4798] _cell_length_b [6.4798] _cell_length_c [6.4798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Cd3As2] _chemical_formula_sum '[Cd6 As4]' _cell_volume [272.0757] _cell_formula_units_Z [2] 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 6 0.0000 0.0000 0.5000 1.0 As As1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-19399
Cr2O3
data_[Cr12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0698] _cell_length_b [5.0698] _cell_length_c [13.8716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cr2O3] _chemical_formula_sum '[Cr12 O18]' _cell_volume [308.7738] _cell_formula_units_Z [6] 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 12 0.0000 0.0000 0.1519 1.0 O O1 18 0.0000 0.3038 0.2500 1.0 ]
MPTS-52
mp-4934
Al2SiO5
data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7782] _cell_length_b [5.8175] _cell_length_c [7.5732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [342.6829] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Al Al1 4 0.1538 0.7500 0.6430 1.0 Si Si2 4 0.1589 0.2500 0.6527 1.0 O O3 8 0.2237 0.5138 0.1255 1.0 O O4 4 0.0011 0.7500 0.4783 1.0 O O5 4 0.0656 0.7500 0.8574 1.0 O O6 4 0.0897 0.2500 0.8593 1.0 ]
MPTS-52
mp-20901
NiSe2
data_[Ni4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.9359] _cell_length_b [5.9359] _cell_length_c [5.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [NiSe2] _chemical_formula_sum '[Ni4 Se8]' _cell_volume [209.1477] _cell_formula_units_Z [4] 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 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1231 0.6231 0.8769 1.0 ]
MPTS-52
mp-7845
Zn3As2
data_[Zn6As4] 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 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.9560] _cell_length_b [5.9560] _cell_length_c [5.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Zn3As2] _chemical_formula_sum '[Zn6 As4]' _cell_volume [211.2822] _cell_formula_units_Z [2] 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 6 0.0000 0.0000 0.5000 1.0 As As1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-726806
S(NO2)2
data_[S4N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8165] _cell_length_b [6.0227] _cell_length_c [10.7131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [S(NO2)2] _chemical_formula_sum '[S4 N8 O16]' _cell_volume [504.3414] _cell_formula_units_Z [4] 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 [ S S0 4 0.2485 0.2500 0.4165 1.0 N N1 4 0.0002 0.7500 0.3112 1.0 N N2 4 0.1850 0.2500 0.0830 1.0 O O3 8 0.1860 0.5489 0.8520 1.0 O O4 4 0.0599 0.2500 0.4172 1.0 O O5 4 0.1860 0.7500 0.0475 1.0 ]
MPTS-52
mp-21185
Cd3P2
data_[Cd6P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.2662] _cell_length_b [6.2662] _cell_length_c [6.2662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Cd3P2] _chemical_formula_sum '[Cd6 P4]' _cell_volume [246.0401] _cell_formula_units_Z [2] 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 6 0.0000 0.0000 0.5000 1.0 P P1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-19893
PbCO3
data_[Pb4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2828] _cell_length_b [5.2260] _cell_length_c [8.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbCO3] _chemical_formula_sum '[Pb4 C4 O12]' _cell_volume [282.9896] _cell_formula_units_Z [4] 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 4 0.2478 0.7500 0.0822 1.0 C C1 4 0.0815 0.7500 0.7437 1.0 O O2 8 0.0852 0.5344 0.8194 1.0 O O3 4 0.0874 0.7500 0.5927 1.0 ]
MPTS-52
mp-7844
Mg3As2
data_[Mg6As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [6.2195] _cell_length_b [6.2195] _cell_length_c [6.2195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Mg3As2] _chemical_formula_sum '[Mg6 As4]' _cell_volume [240.5896] _cell_formula_units_Z [2] 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 6 0.0000 0.0000 0.5000 1.0 As As1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-3822
SrCO3
data_[Sr4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1369] _cell_length_b [5.1632] _cell_length_c [8.5113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrCO3] _chemical_formula_sum '[Sr4 C4 O12]' _cell_volume [269.6882] _cell_formula_units_Z [4] 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 4 0.2439 0.7500 0.0839 1.0 C C1 4 0.0828 0.7500 0.7418 1.0 O O2 8 0.0840 0.5320 0.8186 1.0 O O3 4 0.0914 0.7500 0.5894 1.0 ]
MPTS-52
mp-570591
CsHgCl3
data_[Cs1Hg1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4028] _cell_length_b [5.4028] _cell_length_c [5.4028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsHgCl3] _chemical_formula_sum '[Cs1 Hg1 Cl3]' _cell_volume [157.7084] _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 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 Cl Cl2 3 0.0000 0.5000 0.5000 1.0 ]