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agm003769019
CaCl6P
data_[Ca3P3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.3726] _cell_length_b [6.3726] _cell_length_c [17.3322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaPCl6] _chemical_formula_sum '[Ca3 P3 Cl18]' _cell_volume [609.5617] _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 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0142 0.7114 0.9241 1 ]
agm002008419
AlBeSm2
data_[Sm6Be3Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3975] _cell_length_b [3.3975] _cell_length_c [32.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2BeAl] _chemical_formula_sum '[Sm6 Be3 Al3]' _cell_volume [320.8538] _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 [ Sm Sm0 6 0.0000 0.0000 0.0927 1 Be Be1 3 0.0000 0.0000 0.0000 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 ]
agm003417167
Bi2Ce3O
data_[Ce24Bi16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.3832] _cell_length_b [9.9088] _cell_length_c [16.1972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ce3Bi2O] _chemical_formula_sum '[Ce24 Bi16 O8]' _cell_volume [1345.4575] _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 [ Ce Ce0 16 0.0000 0.1872 0.4112 1 Ce Ce1 8 0.0000 0.0000 0.2019 1 Bi Bi2 8 0.1974 0.0000 0.0000 1 Bi Bi3 8 0.2500 0.2500 0.2500 1 O O4 8 0.0000 0.0000 0.3384 1 ]
agm004813882
AsBr2Ce4Ir
data_[Ce4As1Ir1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4731] _cell_length_b [4.1131] _cell_length_c [7.4914] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce4AsIrBr2] _chemical_formula_sum '[Ce4 As1 Ir1 Br2]' _cell_volume [219.1425] _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 [ Ce Ce0 2 0.2497 0.5000 0.2231 1 Ce Ce1 2 0.2771 0.0000 0.7905 1 As As2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.0000 1 Br Br4 1 0.0000 0.5000 0.5000 1 Br Br5 1 0.5000 0.0000 0.5000 1 ]
oqmd-7730522
HOTl
data_[Tl4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8791] _cell_length_b [3.9554] _cell_length_c [8.0903] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TlHO] _chemical_formula_sum '[Tl4 H4 O4]' _cell_volume [173.4389] _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 [ Tl Tl0 4 0.2926 0.7362 0.0699 1 H H1 4 0.0539 0.1078 0.7649 1 O O2 4 0.1814 0.2155 0.2790 1 ]
agm002740158
BaSiTa2
data_[Ba4Ta8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8100] _cell_length_b [6.8100] _cell_length_c [6.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaTa2Si] _chemical_formula_sum '[Ba4 Ta8 Si4]' _cell_volume [315.8211] _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 Ta Ta1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
agm005770440
AcErTl6
data_[Ac1Er1Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8976] _cell_length_b [4.8976] _cell_length_c [9.7231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcErTl6] _chemical_formula_sum '[Ac1 Er1 Tl6]' _cell_volume [233.2185] _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 [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.5000 0.2629 1 Tl Tl3 1 0.5000 0.5000 0.0000 1 Tl Tl4 1 0.5000 0.5000 0.5000 1 ]
agm005856432
AcNd7Sm2
data_[Ac2Nd14Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.1540] _cell_length_b [17.3892] _cell_length_c [3.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcNd7Sm2] _chemical_formula_sum '[Ac2 Nd14 Sm4]' _cell_volume [760.2730] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.2428 0.3673 0.5000 1 Nd Nd2 4 0.0000 0.3271 0.0000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Sm Sm4 4 0.0000 0.1761 0.5000 1 ]
agm2000061463
AgAsPb
data_[Ag4As4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [22.0028] _cell_length_b [4.6262] _cell_length_c [7.2754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [39] _chemical_formula_structural [AgAsPb] _chemical_formula_sum '[Ag4 As4 Pb4]' _cell_volume [740.5569] _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 0.4663 0.2500 0.9661 1 As As1 4 0.4057 0.2500 0.4683 1 Pb Pb2 4 0.3409 0.2500 0.1357 1 ]
agm002650034
BrRu2Y
data_[Y4Ru8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6183] _cell_length_b [6.6183] _cell_length_c [6.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YRu2Br] _chemical_formula_sum '[Y4 Ru8 Br4]' _cell_volume [289.8977] _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 Ru Ru1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm001810240
SiSnTc2
data_[Si1Tc2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0776] _cell_length_b [3.0776] _cell_length_c [6.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiTc2Sn] _chemical_formula_sum '[Si1 Tc2 Sn1]' _cell_volume [61.3937] _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 [ Tc Tc0 2 0.0000 0.0000 0.2137 1 Si Si1 1 0.5000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
agm002525837
CoMn3Pd
data_[Mn3Co1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1359] _cell_length_b [4.1359] _cell_length_c [4.1359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3CoPd] _chemical_formula_sum '[Mn3 Co1 Pd1]' _cell_volume [70.7477] _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 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
agm004103845
Os2TaTe
data_[Ta4Te4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4841] _cell_length_b [6.4841] _cell_length_c [6.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTeOs2] _chemical_formula_sum '[Ta4 Te4 Os8]' _cell_volume [272.6158] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
agm005476601
CdPtRu4
data_[Cd4Ru16Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2665] _cell_length_b [7.2665] _cell_length_c [7.2665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdRu4Pt] _chemical_formula_sum '[Cd4 Ru16 Pt4]' _cell_volume [383.6907] _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 [ Cd Cd0 4 0.2500 0.2500 0.2500 1 Ru Ru1 16 0.1256 0.3744 0.8744 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
agm001464655
NbTe2TlY
data_[Y1Nb1Tl1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4002] _cell_length_b [5.4002] _cell_length_c [5.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YNbTlTe2] _chemical_formula_sum '[Y1 Nb1 Tl1 Te2]' _cell_volume [158.7870] _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 Nb Nb1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
agm004304897
Fe2IrK
data_[K1Fe2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9215] _cell_length_b [2.9215] _cell_length_c [8.4430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KFe2Ir] _chemical_formula_sum '[K1 Fe2 Ir1]' _cell_volume [72.0641] _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 0.7379 1 Fe Fe1 1 0.0000 0.0000 0.0909 1 Fe Fe2 1 0.5000 0.5000 0.2482 1 Ir Ir3 1 0.0000 0.0000 0.4231 1 ]
agm003364863
Hg4Rb2Tl5
data_[Rb4Tl10Hg8] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.6893] _cell_length_b [9.9740] _cell_length_c [11.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2Tl5Hg4] _chemical_formula_sum '[Rb4 Tl10 Hg8]' _cell_volume [743.1753] _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 [ Rb Rb0 4 0.0000 0.0000 0.3037 1 Tl Tl1 8 0.2484 0.1728 0.0000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Hg Hg3 8 0.0000 0.3412 0.2493 1 ]
agm002020640
CaCsSeSiTl
data_[Cs3Ca3Tl3Si3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6341] _cell_length_b [4.6341] _cell_length_c [27.5742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsCaTlSiSe] _chemical_formula_sum '[Cs3 Ca3 Tl3 Si3 Se3]' _cell_volume [512.8175] _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 [ Cs Cs0 3 0.0000 0.0000 0.1222 1 Ca Ca1 3 0.0000 0.0000 0.9255 1 Tl Tl2 3 0.0000 0.0000 0.3513 1 Si Si3 3 0.0000 0.0000 0.6448 1 Se Se4 3 0.0000 0.0000 0.5467 1 ]
agm006049629
C3Tb6Zn
data_[Tb12Zn2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.8175] _cell_length_b [3.6298] _cell_length_c [11.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb6ZnC3] _chemical_formula_sum '[Tb12 Zn2 C6]' _cell_volume [431.6882] _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 [ Tb Tb0 2 0.0722 0.7500 0.9031 1 Tb Tb1 2 0.1944 0.7500 0.2021 1 Tb Tb2 2 0.2067 0.2500 0.4813 1 Tb Tb3 2 0.3214 0.7500 0.7536 1 Tb Tb4 2 0.3864 0.2500 0.0488 1 Tb Tb5 2 0.4774 0.7500 0.3701 1 Zn Zn6 2 0.0358 0.2500 0.6668 1 C C7 2 0.1458 0.2500 0.0551 1 C C8 2 0.3615 0.7500 0.5482 1 C C9 2 0.4704 0.2500 0.8492 1 ]
agm001099998
Pt2ThTm
data_[Tm4Th4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1128] _cell_length_b [7.1128] _cell_length_c [7.1128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TmThPt2] _chemical_formula_sum '[Tm4 Th4 Pt8]' _cell_volume [359.8544] _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 [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
agm001461459
AuCuNb2S
data_[Nb2Cu1Au1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0571] _cell_length_b [5.0571] _cell_length_c [4.7081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CuAuS] _chemical_formula_sum '[Nb2 Cu1 Au1 S1]' _cell_volume [120.4076] _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 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm005827391
Ce3CuGa
data_[Ce12Ga4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.4923] _cell_length_b [4.3392] _cell_length_c [5.2285] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3GaCu] _chemical_formula_sum '[Ce12 Ga4 Cu4]' _cell_volume [459.1907] _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 [ Ce Ce0 4 0.0523 0.0000 0.7458 1 Ce Ce1 4 0.1396 0.5000 0.7475 1 Ce Ce2 4 0.1694 0.0000 0.2957 1 Ga Ga3 4 0.0559 0.5000 0.1995 1 Cu Cu4 4 0.2393 0.0000 0.8552 1 ]
agm001978973
OPa2Rh
data_[Pa6Rh3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5300] _cell_length_b [3.5300] _cell_length_c [20.5084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2RhO] _chemical_formula_sum '[Pa6 Rh3 O3]' _cell_volume [221.3125] _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 [ Pa Pa0 6 0.0000 0.0000 0.2629 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
mp-1017360
Mg6NaSr
data_[Na2Sr2Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.4069] _cell_length_b [6.8484] _cell_length_c [11.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NaSrMg6] _chemical_formula_sum '[Na2 Sr2 Mg12]' _cell_volume [443.1562] _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 0.8396 1 Sr Sr1 2 0.5000 0.0000 0.6661 1 Mg Mg2 4 0.0000 0.2397 0.0795 1 Mg Mg3 4 0.5000 0.2498 0.9197 1 Mg Mg4 2 0.0000 0.0000 0.3324 1 Mg Mg5 2 0.5000 0.0000 0.1633 1 ]
agm005048937
CsO4PmTi
data_[Cs2Pm2Ti2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0907] _cell_length_b [6.1784] _cell_length_c [8.1396] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsPmTiO4] _chemical_formula_sum '[Cs2 Pm2 Ti2 O8]' _cell_volume [290.9225] _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 [ Cs Cs0 2 0.3034 0.2500 0.0696 1 Pm Pm1 2 0.1946 0.2500 0.5431 1 Ti Ti2 2 0.2663 0.7500 0.3508 1 O O3 4 0.0582 0.5250 0.3401 1 O O4 2 0.4590 0.7500 0.2175 1 O O5 2 0.4767 0.7500 0.5602 1 ]
agm002276840
GaOs2Th2
data_[Th4Ga2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4465] _cell_length_b [7.4465] _cell_length_c [4.0090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Th2GaOs2] _chemical_formula_sum '[Th4 Ga2 Os4]' _cell_volume [222.3007] _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 [ Th Th0 4 0.1810 0.6810 0.5000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1252 0.3748 0.0000 1 ]
agm005958340
Ho5Pm3Y
data_[Pm12Y4Ho20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.1883] _cell_length_b [6.3464] _cell_length_c [11.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm3YHo5] _chemical_formula_sum '[Pm12 Y4 Ho20]' _cell_volume [1235.3093] _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 [ Pm Pm0 8 0.1720 0.1815 0.8747 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.1199 0.2500 1 Ho Ho3 8 0.1590 0.3126 0.5125 1 Ho Ho4 8 0.1706 0.2935 0.2170 1 Ho Ho5 4 0.0000 0.4015 0.7500 1 ]
agm004179952
Cu2MnRh
data_[Mn2Cu4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2295] _cell_length_b [7.1502] _cell_length_c [2.8310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnCu2Rh] _chemical_formula_sum '[Mn2 Cu4 Rh2]' _cell_volume [105.8565] _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 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.5000 1 ]
agm002671424
Cd2FI
data_[Cd8I4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2807] _cell_length_b [7.2807] _cell_length_c [7.2807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cd2IF] _chemical_formula_sum '[Cd8 I4 F4]' _cell_volume [385.9372] _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 [ Cd Cd0 8 0.2500 0.2500 0.2500 1 I I1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm001828012
CdHo3
data_[Ho3Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4274] _cell_length_b [3.4290] _cell_length_c [10.2792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ho3Cd] _chemical_formula_sum '[Ho3 Cd1]' _cell_volume [120.8052] _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 [ Ho Ho0 1 0.0000 0.5000 0.4709 1 Ho Ho1 1 0.5000 0.0000 0.7111 1 Ho Ho2 1 0.5000 0.5000 0.1781 1 Cd Cd3 1 0.0000 0.0000 0.9732 1 ]
agm001139508
Hf2LuZn
data_[Lu1Hf2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2203] _cell_length_b [3.2203] _cell_length_c [8.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LuHf2Zn] _chemical_formula_sum '[Lu1 Hf2 Zn1]' _cell_volume [86.5872] _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 [ Lu Lu0 1 0.5000 0.5000 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.2173 1 Zn Zn2 1 0.5000 0.5000 0.0000 1 ]
agm001367321
InLiThZn
data_[Li4Th4Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2338] _cell_length_b [7.2338] _cell_length_c [7.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiThZnIn] _chemical_formula_sum '[Li4 Th4 Zn4 In4]' _cell_volume [378.5317] _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 [ Li Li0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm001149790
MnNbRh2
data_[Mn1Nb1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2404] _cell_length_b [3.2404] _cell_length_c [5.8438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNbRh2] _chemical_formula_sum '[Mn1 Nb1 Rh2]' _cell_volume [61.3609] _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 0.5000 0.5000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.2471 1 ]
agm004611547
DyNd2S6Tb3
data_[Tb6Nd4Dy2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3020] _cell_length_b [3.9546] _cell_length_c [7.9919] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Nd2DyS6] _chemical_formula_sum '[Tb6 Nd4 Dy2 S12]' _cell_volume [531.6551] _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 [ Tb Tb0 4 0.1688 0.0000 0.8332 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.1674 0.0000 0.3353 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 S S4 4 0.0035 0.0000 0.7536 1 S S5 4 0.1634 0.5000 0.5910 1 S S6 4 0.1651 0.5000 0.0737 1 ]
agm003326496
Dy2Nd2Sc7
data_[Nd4Dy4Sc14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4716] _cell_length_b [10.3566] _cell_length_c [9.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5361] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Dy2Sc7] _chemical_formula_sum '[Nd4 Dy4 Sc14]' _cell_volume [611.3659] _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 [ Nd Nd0 4 0.1668 0.5000 0.2464 1 Dy Dy1 4 0.0000 0.2900 0.5000 1 Sc Sc2 8 0.1603 0.2888 0.8539 1 Sc Sc3 4 0.1501 0.0000 0.3605 1 Sc Sc4 2 0.0000 0.0000 0.0000 1 ]
agm001033565
MnOsS
data_[Mn2Os2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.7744] _cell_length_b [2.7744] _cell_length_c [11.5939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnOsS] _chemical_formula_sum '[Mn2 Os2 S2]' _cell_volume [77.2842] _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 1 0.3333 0.6667 0.0000 1 Mn Mn1 1 0.3333 0.6667 0.5000 1 Os Os2 2 0.6667 0.3333 0.3320 1 S S3 2 0.0000 0.0000 0.1395 1 ]
agm003070151
BaHTa
data_[Ba4Ta4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.0615] _cell_length_b [4.7236] _cell_length_c [9.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9698] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [BaTaH] _chemical_formula_sum '[Ba4 Ta4 H4]' _cell_volume [352.7452] _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 0.0918 0.6475 0.7622 1 Ta Ta1 4 0.1664 0.1482 0.5002 1 H H2 4 0.1964 0.8986 0.3482 1 ]
agm005573102
Ac3Nd3Pm2
data_[Ac3Pm2Nd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [6.2678] _cell_length_b [6.2682] _cell_length_c [7.7867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ac3Pm2Nd3] _chemical_formula_sum '[Ac3 Pm2 Nd3]' _cell_volume [305.9196] _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 [ Ac Ac0 1 0.0000 0.5000 0.5000 1 Ac Ac1 1 0.5000 0.0000 0.0000 1 Ac Ac2 1 0.5000 0.0000 0.5000 1 Pm Pm3 2 0.0000 0.0000 0.2412 1 Nd Nd4 2 0.5000 0.5000 0.2407 1 Nd Nd5 1 0.0000 0.5000 0.0000 1 ]
agm001342126
CuPmSmZn
data_[Pm4Sm4Zn4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2155] _cell_length_b [7.2155] _cell_length_c [7.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmZnCu] _chemical_formula_sum '[Pm4 Sm4 Zn4 Cu4]' _cell_volume [375.6668] _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 [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm003601676
PbPdSr
data_[Sr2Pd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.8537] _cell_length_b [4.8537] _cell_length_c [7.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrPdPb] _chemical_formula_sum '[Sr2 Pd2 Pb2]' _cell_volume [171.9906] _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 [ Sr Sr0 2 0.0000 0.5000 0.3053 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.7967 1 ]
agm003351387
Er2Hg7Sm3
data_[Sm6Er4Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1743] _cell_length_b [22.9453] _cell_length_c [5.5319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm3Er2Hg7] _chemical_formula_sum '[Sm6 Er4 Hg14]' _cell_volume [656.7771] _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 [ Sm Sm0 4 0.0000 0.3304 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.1426 0.0000 1 Hg Hg3 4 0.0000 0.0872 0.5000 1 Hg Hg4 4 0.0000 0.2764 0.0000 1 Hg Hg5 4 0.0000 0.4241 0.0000 1 Hg Hg6 2 0.0000 0.0000 0.0000 1 ]
agm002958077
AsMo2Ta2
data_[Ta4Mo4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4646] _cell_length_b [7.4646] _cell_length_c [3.2829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2Mo2As] _chemical_formula_sum '[Ta4 Mo4 As2]' _cell_volume [182.9220] _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 [ Ta Ta0 4 0.1476 0.3524 0.0000 1 Mo Mo1 4 0.1458 0.6458 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 ]
agm005071871
DyF6HgRb
data_[Rb2Dy2Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.2188] _cell_length_b [6.2188] _cell_length_c [11.2697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbDyHgF6] _chemical_formula_sum '[Rb2 Dy2 Hg2 F12]' _cell_volume [377.4470] _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 [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.3333 0.6667 0.7500 1 Hg Hg2 2 0.3333 0.6667 0.2500 1 F F3 12 0.0182 0.3862 0.6457 1 ]
agm004860272
LiNpPb2S4
data_[Li1Np1Pb2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9153] _cell_length_b [4.0867] _cell_length_c [7.1841] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiNp(PbS2)2] _chemical_formula_sum '[Li1 Np1 Pb2 S4]' _cell_volume [192.2725] _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 0.5000 0.5000 0.0000 1 Np Np1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2395 0.5000 0.2189 1 S S5 2 0.2550 0.0000 0.7749 1 ]
agm002572340
PSSc3
data_[Sc3P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7279] _cell_length_b [4.7279] _cell_length_c [4.7279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3PS] _chemical_formula_sum '[Sc3 P1 S1]' _cell_volume [105.6796] _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 3 0.0000 0.0000 0.5000 1 P P1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
agm006118385
Ac5Hg6Tb
data_[Ac10Tb2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6393] _cell_length_b [7.9910] _cell_length_c [16.9716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac5TbHg6] _chemical_formula_sum '[Ac10 Tb2 Hg12]' _cell_volume [764.8058] _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 [ Ac Ac0 4 0.0000 0.0000 0.3363 1 Ac Ac1 4 0.0000 0.5000 0.3281 1 Tb Tb2 2 0.0000 0.0000 0.0000 1 Ac Ac3 2 0.0000 0.5000 0.0000 1 Hg Hg4 8 0.0000 0.2361 0.1585 1 Hg Hg5 4 0.0000 0.2760 0.5000 1 ]
oqmd-9028356
CrHoLiSe3
data_[Li4Ho4Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9679] _cell_length_b [13.1652] _cell_length_c [10.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiHoCrSe3] _chemical_formula_sum '[Li4 Ho4 Cr4 Se12]' _cell_volume [566.6288] _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 [ Li Li0 4 0.0000 0.2840 0.2500 1 Ho Ho1 4 0.0000 0.5000 0.0000 1 Cr Cr2 4 0.0000 0.0145 0.7500 1 Se Se3 8 0.0000 0.1398 0.5805 1 Se Se4 4 0.0000 0.4012 0.7500 1 ]
agm003652684
Pm4PuSe5
data_[Pm12Pu3Se15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1954] _cell_length_b [4.1954] _cell_length_c [50.9987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4PuSe5] _chemical_formula_sum '[Pm12 Pu3 Se15]' _cell_volume [777.3676] _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 [ Pm Pm0 6 0.0000 0.0000 0.1009 1 Pm Pm1 6 0.0000 0.0000 0.3002 1 Pu Pu2 3 -0.0000 -0.0000 0.5000 1 Se Se3 6 0.0000 0.0000 0.1989 1 Se Se4 6 0.0000 0.0000 0.4004 1 Se Se5 3 0.0000 0.0000 0.0000 1 ]
agm003701635
Ge7OsPm12
data_[Pm36Ge21Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.8504] _cell_length_b [14.8504] _cell_length_c [9.0417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12Ge7Os] _chemical_formula_sum '[Pm36 Ge21 Os3]' _cell_volume [1726.8630] _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 [ Pm Pm0 18 0.0319 0.4426 0.3092 1 Pm Pm1 18 0.0449 0.1706 0.2665 1 Ge Ge2 18 0.0502 0.1900 0.9237 1 Ge Ge3 3 0.0000 0.0000 0.5000 1 Os Os4 3 0.0000 0.0000 0.0000 1 ]
agm002304177
EuO7Si2Sm
data_[Sm2Eu2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.0910] _cell_length_b [9.3150] _cell_length_c [4.8118] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [SmEuSi2O7] _chemical_formula_sum '[Sm2 Eu2 Si4 O14]' _cell_volume [311.4067] _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 [ Sm Sm0 2 0.0000 0.3028 0.5000 1 Eu Eu1 2 0.0000 0.6908 0.5000 1 Si Si2 4 0.2140 0.9967 0.9129 1 O O3 4 0.1262 0.4971 0.7889 1 O O4 4 0.2299 0.1421 0.7252 1 O O5 4 0.2375 0.8512 0.7278 1 O O6 2 0.0000 0.9928 0.0000 1 ]
agm001598002
BC2NbTa
data_[Ta1Nb1B1C2] 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 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7658] _cell_length_b [3.7658] _cell_length_c [4.0675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNbBC2] _chemical_formula_sum '[Ta1 Nb1 B1 C2]' _cell_volume [57.6804] _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 0.5000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
agm005445469
Cr2Sb
data_[Cr4Sb2] 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 [3.9512] _cell_length_b [3.9512] _cell_length_c [6.9433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Cr2Sb] _chemical_formula_sum '[Cr4 Sb2]' _cell_volume [93.8785] _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 4 0.3333 0.6667 0.9609 1 Sb Sb1 2 0.0000 0.0000 0.2500 1 ]
agm002729221
RuS2Te
data_[Te4Ru4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4698] _cell_length_b [6.4698] _cell_length_c [6.4698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TeRuS2] _chemical_formula_sum '[Te4 Ru4 S8]' _cell_volume [270.8195] _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 [ Te Te0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm003934787
OsSrZn
data_[Sr2Zn2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4691] _cell_length_b [3.4691] _cell_length_c [10.6543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrZnOs] _chemical_formula_sum '[Sr2 Zn2 Os2]' _cell_volume [128.2204] _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 [ Sr Sr0 2 0.0000 0.0000 0.6609 1 Zn Zn1 2 0.0000 0.0000 0.3858 1 Os Os2 2 0.0000 0.0000 0.9533 1 ]
agm005903562
CoHZr4
data_[Zr16Co4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.0327] _cell_length_b [8.0327] _cell_length_c [7.0489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Zr4CoH] _chemical_formula_sum '[Zr16 Co4 H4]' _cell_volume [454.8234] _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 [ Zr Zr0 16 0.0000 0.2076 0.8377 1 Co Co1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm005111385
Er2SeTl
data_[Er6Tl3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8480] _cell_length_b [3.8480] _cell_length_c [24.6157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Er2TlSe] _chemical_formula_sum '[Er6 Tl3 Se3]' _cell_volume [315.6567] _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 [ Er Er0 3 0.0000 0.0000 0.0707 1 Er Er1 3 0.0000 0.0000 0.2622 1 Tl Tl2 3 0.0000 0.0000 0.4996 1 Se Se3 3 0.0000 0.0000 0.6674 1 ]
agm001971782
CoErGd2
data_[Gd6Er3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6942] _cell_length_b [3.6942] _cell_length_c [27.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2ErCo] _chemical_formula_sum '[Gd6 Er3 Co3]' _cell_volume [328.8674] _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 [ Gd Gd0 6 0.0000 0.0000 0.2752 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]
agm003333890
Ba2Ga3Ge4
data_[Ba8Ga12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.2674] _cell_length_b [16.2715] _cell_length_c [8.3987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba2Ga3Ge4] _chemical_formula_sum '[Ba8 Ga12 Ge16]' _cell_volume [856.5003] _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 8 0.0000 0.1118 0.4107 1 Ga Ga1 8 0.2500 0.2190 0.7500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Ge Ge3 8 0.0000 0.1888 0.0394 1 Ge Ge4 8 0.2500 0.0595 0.7500 1 ]
agm001196925
AlEr2Pa
data_[Er2Pa1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7067] _cell_length_b [4.7067] _cell_length_c [4.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er2PaAl] _chemical_formula_sum '[Er2 Pa1 Al1]' _cell_volume [100.0588] _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 [ Er Er0 2 0.0000 0.5000 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.5000 1 ]
agm003974408
AsFeSc2
data_[Sc8Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3371] _cell_length_b [6.3371] _cell_length_c [6.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2FeAs] _chemical_formula_sum '[Sc8 Fe4 As4]' _cell_volume [254.4922] _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 [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.5000 1 ]
agm002407266
AuBC3
data_[B1Au1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1138] _cell_length_b [4.1138] _cell_length_c [4.1138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BAuC3] _chemical_formula_sum '[B1 Au1 C3]' _cell_volume [69.6206] _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 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 C C2 3 0.0000 0.0000 0.5000 1 ]
agm001142970
BiIrSc2
data_[Sc2Bi1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2949] _cell_length_b [3.2949] _cell_length_c [8.0393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2BiIr] _chemical_formula_sum '[Sc2 Bi1 Ir1]' _cell_volume [87.2759] _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 2 0.0000 0.0000 0.1936 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 ]
agm001333989
GaMgNaSn
data_[Na4Mg4Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1756] _cell_length_b [7.1756] _cell_length_c [7.1756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaMgGaSn] _chemical_formula_sum '[Na4 Mg4 Ga4 Sn4]' _cell_volume [369.4591] _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 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
agm001753275
FeO2PRb
data_[Rb1Fe1P1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1856] _cell_length_b [4.1856] _cell_length_c [4.6956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbFePO2] _chemical_formula_sum '[Rb1 Fe1 P1 O2]' _cell_volume [82.2625] _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 Fe Fe1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm001091345
AcCe2Ge
data_[Ac4Ce8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6768] _cell_length_b [7.6768] _cell_length_c [7.6768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcCe2Ge] _chemical_formula_sum '[Ac4 Ce8 Ge4]' _cell_volume [452.4247] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
agm004450935
RuZr
data_[Zr6Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2245] _cell_length_b [7.2245] _cell_length_c [7.2245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [ZrRu] _chemical_formula_sum '[Zr6 Ru6]' _cell_volume [377.0728] _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 [ Zr Zr0 6 0.0000 0.5000 0.2500 1 Ru Ru1 6 0.0000 0.2500 0.5000 1 ]
agm004580053
GeK2O6Pm2
data_[K4Pm4Ge2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9257] _cell_length_b [10.1277] _cell_length_c [6.6104] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3629] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Pm2GeO6] _chemical_formula_sum '[K4 Pm4 Ge2 O12]' _cell_volume [384.3107] _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 0.1564 0.0000 1 Pm Pm1 4 0.0000 0.3348 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1901 0.1471 0.6683 1 O O4 4 0.2270 0.0000 0.3309 1 ]
agm004747862
CeGa2NiPt2
data_[Ce1Ga2Ni1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5221] _cell_length_b [4.5221] _cell_length_c [5.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeGa2NiPt2] _chemical_formula_sum '[Ce1 Ga2 Ni1 Pt2]' _cell_volume [111.5805] _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 [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.5000 0.5000 0.2605 1 ]
agm004519367
Al4La2Pt3Sc
data_[La2Sc1Al4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2824] _cell_length_b [4.2824] _cell_length_c [11.3027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ScAl4Pt3] _chemical_formula_sum '[La2 Sc1 Al4 Pt3]' _cell_volume [207.2826] _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 2 0.0000 0.5000 0.7639 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Al Al2 2 0.0000 0.5000 0.3460 1 Al Al3 1 0.0000 0.0000 0.0000 1 Al Al4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1241 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm002294203
NaRuSi4
data_[Na4Si16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.9728] _cell_length_b [5.9728] _cell_length_c [12.5207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [NaSi4Ru] _chemical_formula_sum '[Na4 Si16 Ru4]' _cell_volume [446.6737] _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 0.0000 1 Si Si1 16 0.1434 0.3566 0.1718 1 Ru Ru2 4 0.0000 0.0000 0.2500 1 ]
agm002518034
BiMgS3
data_[Mg1Bi1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1676] _cell_length_b [5.1676] _cell_length_c [5.1676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgBiS3] _chemical_formula_sum '[Mg1 Bi1 S3]' _cell_volume [137.9951] _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 Bi Bi1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
agm001313365
BeMnMoRu
data_[Mn4Be4Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8632] _cell_length_b [5.8632] _cell_length_c [5.8632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBeMoRu] _chemical_formula_sum '[Mn4 Be4 Mo4 Ru4]' _cell_volume [201.5588] _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 0.5000 1 Be Be1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
agm004320928
CoReY2
data_[Y4Co2Re2] 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 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0267] _cell_length_b [4.3686] _cell_length_c [10.1183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y2CoRe] _chemical_formula_sum '[Y4 Co2 Re2]' _cell_volume [177.9907] _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 [ Y Y0 2 0.0000 0.0000 0.9768 1 Y Y1 2 0.5000 0.0000 0.2724 1 Co Co2 2 0.0000 0.0000 0.6789 1 Re Re3 2 0.5000 0.0000 0.5743 1 ]
agm001280696
AgNd3
data_[Nd6Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7887] _cell_length_b [4.7887] _cell_length_c [10.3964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd3Ag] _chemical_formula_sum '[Nd6 Ag2]' _cell_volume [238.4052] _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 [ Nd Nd0 4 0.0000 0.5000 0.2500 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
agm005945721
H8Ho2Mg
data_[Ho4Mg2H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6737] _cell_length_b [4.7403] _cell_length_c [10.8354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho2MgH8] _chemical_formula_sum '[Ho4 Mg2 H16]' _cell_volume [188.6951] _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 [ Ho Ho0 4 0.0000 0.5000 0.1722 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 H H2 8 0.0000 0.2410 0.3582 1 H H3 4 0.0000 0.0000 0.1960 1 H H4 4 0.0000 0.2545 0.0000 1 ]
agm005964896
La2PrTh4
data_[La4Pr2Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.6010] _cell_length_b [37.1167] _cell_length_c [3.5998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2PrTh4] _chemical_formula_sum '[La4 Pr2 Th8]' _cell_volume [481.1347] _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 [ La La0 4 0.0000 0.2041 0.5000 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Th Th2 4 0.0000 0.0720 0.5000 1 Th Th3 4 0.0000 0.3631 0.0000 1 ]
agm002353772
PtS3ThTl
data_[Th4Tl4Pt4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1327] _cell_length_b [13.2786] _cell_length_c [10.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThTlPtS3] _chemical_formula_sum '[Th4 Tl4 Pt4 S12]' _cell_volume [594.8226] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2540 0.2500 1 Pt Pt2 4 0.0000 0.4218 0.7500 1 S S3 8 0.0000 0.3648 0.5403 1 S S4 4 0.0000 0.0422 0.7500 1 ]
agm001627148
Ca2CoHPd
data_[Ca2Co1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9524] _cell_length_b [4.9524] _cell_length_c [3.4461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2CoHPd] _chemical_formula_sum '[Ca2 Co1 H1 Pd1]' _cell_volume [84.5183] _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 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm004446915
CoMo
data_[Co6Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.6290] _cell_length_b [13.2746] _cell_length_c [4.5298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CoMo] _chemical_formula_sum '[Co6 Mo6]' _cell_volume [158.0859] _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 [ Co Co0 4 0.5000 0.1471 0.6351 1 Co Co1 2 0.0000 0.0000 0.4579 1 Mo Mo2 4 0.0000 0.1834 0.1545 1 Mo Mo3 2 0.5000 0.0000 0.9649 1 ]
agm002676151
FeIr2Tc
data_[Fe4Tc4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0690] _cell_length_b [6.0690] _cell_length_c [6.0690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeTcIr2] _chemical_formula_sum '[Fe4 Tc4 Ir8]' _cell_volume [223.5410] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Ir Ir2 8 0.2500 0.2500 0.2500 1 ]
oqmd-2631438
CuPbReZr
data_[Zr4Cu4Re4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6665] _cell_length_b [6.6665] _cell_length_c [6.6665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCuRePb] _chemical_formula_sum '[Zr4 Cu4 Re4 Pb4]' _cell_volume [296.2687] _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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm005154213
AcDy5PmY2
data_[Ac4Pm4Dy20Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5593] _cell_length_b [23.9235] _cell_length_c [9.3407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [AcPmDy5Y2] _chemical_formula_sum '[Ac4 Pm4 Dy20 Y8]' _cell_volume [1242.3070] _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 [ Ac Ac0 4 0.0000 0.3976 0.5689 1 Pm Pm1 4 0.0000 0.2407 0.9592 1 Dy Dy2 4 0.0000 0.0068 0.4811 1 Y Y3 4 0.0000 0.1125 0.7195 1 Y Y4 4 0.0000 0.1675 0.3212 1 Dy Dy5 4 0.0000 0.2572 0.6307 1 Dy Dy6 4 0.0000 0.3080 0.2700 1 Dy Dy7 4 0.0000 0.3984 0.9718 1 Dy Dy8 4 0.0000 0.4766 0.2534 1 ]
agm001155852
ErTc2V
data_[Er1V1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1474] _cell_length_b [3.1474] _cell_length_c [6.7679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErVTc2] _chemical_formula_sum '[Er1 V1 Tc2]' _cell_volume [67.0427] _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 [ Er Er0 1 0.5000 0.5000 0.5000 1 V V1 1 0.5000 0.5000 0.0000 1 Tc Tc2 2 0.0000 0.0000 0.2066 1 ]
agm003727191
KMnTe3
data_[K4Mn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.7370] _cell_length_b [7.9751] _cell_length_c [8.6841] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7445] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KMnTe3] _chemical_formula_sum '[K4 Mn4 Te12]' _cell_volume [664.0567] _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 2 0.2086 0.0000 0.7683 1 K K1 2 0.4249 0.0000 0.4696 1 Mn Mn2 2 0.0205 0.0000 0.1300 1 Mn Mn3 2 0.3224 0.5000 0.6330 1 Te Te4 4 0.1445 0.2551 0.3743 1 Te Te5 4 0.4882 0.2609 0.8798 1 Te Te6 2 0.2279 0.5000 0.8808 1 Te Te7 2 0.3952 0.5000 0.3698 1 ]
agm001383905
FeIrScZr
data_[Zr4Sc4Fe4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4339] _cell_length_b [6.4339] _cell_length_c [6.4339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScFeIr] _chemical_formula_sum '[Zr4 Sc4 Fe4 Ir4]' _cell_volume [266.3326] _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 [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm002691179
Li2NbPd
data_[Li8Nb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1017] _cell_length_b [6.1017] _cell_length_c [6.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2NbPd] _chemical_formula_sum '[Li8 Nb4 Pd4]' _cell_volume [227.1654] _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 [ Li Li0 8 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm005433786
AsMg4Tl
data_[Mg16Tl4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2307] _cell_length_b [8.2307] _cell_length_c [8.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4TlAs] _chemical_formula_sum '[Mg16 Tl4 As4]' _cell_volume [557.5777] _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 16 0.1255 0.1255 0.6255 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
agm001589142
CrCs2KMn
data_[Cs2K1Mn1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.2250] _cell_length_b [7.2250] _cell_length_c [6.7390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2KMnCr] _chemical_formula_sum '[Cs2 K1 Mn1 Cr1]' _cell_volume [351.7800] _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 2 0.0000 0.5000 0.0000 1 K K1 1 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 Cr Cr3 1 0.0000 0.0000 0.0000 1 ]
agm004679401
Ac3BiLi2Pd9
data_[Li2Ac3Bi1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2192] _cell_length_b [6.2192] _cell_length_c [9.6768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2Ac3BiPd9] _chemical_formula_sum '[Li2 Ac3 Bi1 Pd9]' _cell_volume [324.1416] _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 2 0.3333 0.6667 0.1454 1 Ac Ac1 2 0.3333 0.6667 0.6998 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 Pd Pd4 6 0.1598 0.3196 0.2801 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
agm002207705
Cu2In7Sm3
data_[Sm9In21Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0286] _cell_length_b [6.0286] _cell_length_c [27.1507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm3In7Cu2] _chemical_formula_sum '[Sm9 In21 Cu6]' _cell_volume [854.5727] _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 [ Sm Sm0 6 0.0000 0.0000 0.1416 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 In In2 18 0.0081 0.5040 0.9230 1 In In3 3 -0.0000 -0.0000 0.5000 1 Cu Cu4 6 0.0000 0.0000 0.3362 1 ]
agm002395009
AlGe3Nb
data_[Nb1Al1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7505] _cell_length_b [4.7505] _cell_length_c [4.7505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbAlGe3] _chemical_formula_sum '[Nb1 Al1 Ge3]' _cell_volume [107.2033] _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 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]
agm001446592
NScTaTl2
data_[Sc1Ta1Tl2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6967] _cell_length_b [5.6967] _cell_length_c [3.7102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTaTl2N] _chemical_formula_sum '[Sc1 Ta1 Tl2 N1]' _cell_volume [120.4043] _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 Ta Ta1 1 0.5000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005038151
CeLiO3Ti
data_[Li2Ce2Ti2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7448] _cell_length_b [3.2753] _cell_length_c [7.9336] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiCeTiO3] _chemical_formula_sum '[Li2 Ce2 Ti2 O6]' _cell_volume [141.8096] _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 [ Li Li0 2 0.3777 0.2500 0.0753 1 Ce Ce1 2 0.0058 0.7500 0.7248 1 Ti Ti2 2 0.4780 0.2500 0.6264 1 O O3 2 0.2112 0.7500 0.1610 1 O O4 2 0.2361 0.7500 0.5065 1 O O5 2 0.3141 0.2500 0.8249 1 ]
agm003598952
AuSiSm
data_[Sm2Si2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.3582] _cell_length_b [4.1843] _cell_length_c [7.3342] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7331] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SmSiAu] _chemical_formula_sum '[Sm2 Si2 Au2]' _cell_volume [133.4651] _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 [ Sm Sm0 2 0.2407 0.2500 0.8288 1 Si Si1 2 0.1786 0.7500 0.5056 1 Au Au2 2 0.3040 0.2500 0.2614 1 ]
agm001733421
CdClN2Se
data_[Cd1Se1N2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2810] _cell_length_b [4.2810] _cell_length_c [6.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdSeN2Cl] _chemical_formula_sum '[Cd1 Se1 N2 Cl1]' _cell_volume [111.3387] _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 Se Se1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
agm003010795
Pt2RhTl2
data_[Tl4Pt4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0055] _cell_length_b [7.0055] _cell_length_c [4.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2Pt2Rh] _chemical_formula_sum '[Tl4 Pt4 Rh2]' _cell_volume [196.9756] _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 [ Tl Tl0 4 0.1753 0.6753 0.5000 1 Pt Pt1 4 0.1329 0.3671 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
agm004491762
Ce2F3K3O4
data_[K6Ce4O8F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3387] _cell_length_b [4.6727] _cell_length_c [23.2097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K3Ce2O4F3] _chemical_formula_sum '[K6 Ce4 O8 F6]' _cell_volume [470.5368] _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 0.0000 0.3036 1 K K1 2 0.0000 0.0000 0.5000 1 Ce Ce2 4 0.0000 0.0000 0.1046 1 O O3 4 0.0000 0.0000 0.1910 1 O O4 4 0.0000 0.5000 0.4050 1 F F5 4 0.0000 0.5000 0.0888 1 F F6 2 0.0000 0.0000 0.0000 1 ]
agm005422385
CuZn2
data_[Zn4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.6642] _cell_length_b [2.6642] _cell_length_c [14.0258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zn2Cu] _chemical_formula_sum '[Zn4 Cu2]' _cell_volume [86.2175] _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 4 0.0000 0.0000 0.0968 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 ]
agm002975410
Al2FV2
data_[Al4V4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7021] _cell_length_b [7.7021] _cell_length_c [3.0456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Al2V2F] _chemical_formula_sum '[Al4 V4 F2]' _cell_volume [180.6714] _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 [ Al Al0 4 0.1813 0.3187 0.0000 1 V V1 4 0.1144 0.6144 0.5000 1 F F2 2 0.0000 0.0000 0.0000 1 ]
agm004113413
AlSr2Y
data_[Sr4Y2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2111] _cell_length_b [10.1620] _cell_length_c [3.8574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr2YAl] _chemical_formula_sum '[Sr4 Y2 Al2]' _cell_volume [282.6688] _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 [ Sr Sr0 4 0.2500 0.2500 0.0000 1 Y Y1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.5000 1 ]