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agm001580357
BiGa2SSe
data_[Ga2Bi1Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6926] _cell_length_b [5.6926] _cell_length_c [5.3473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga2BiSeS] _chemical_formula_sum '[Ga2 Bi1 Se1 S1]' _cell_volume [173.2824] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
agm002622241
PbTl3V
data_[Tl3V1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3944] _cell_length_b [5.3944] _cell_length_c [5.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tl3VPb] _chemical_formula_sum '[Tl3 V1 Pb1]' _cell_volume [156.9752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm002358672
Fe7Ti
data_[Ti4Fe28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1340] _cell_length_b [7.1340] _cell_length_c [7.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiFe7] _chemical_formula_sum '[Ti4 Fe28]' _cell_volume [363.0780] _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 [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Fe Fe1 24 0.0000 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
agm001666398
AsLiPd2Rb
data_[Rb1Li1As1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8741] _cell_length_b [4.8741] _cell_length_c [5.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLiAsPd2] _chemical_formula_sum '[Rb1 Li1 As1 Pd2]' _cell_volume [118.8615] _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 Li Li1 1 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
agm002685377
CHTl2
data_[Tl8H4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4109] _cell_length_b [6.4109] _cell_length_c [6.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2HC] _chemical_formula_sum '[Tl8 H4 C4]' _cell_volume [263.4905] _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 8 0.2500 0.2500 0.2500 1 H H1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
agm001595491
AuMnNV2
data_[Mn1V2Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8018] _cell_length_b [4.8018] _cell_length_c [4.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnV2AuN] _chemical_formula_sum '[Mn1 V2 Au1 N1]' _cell_volume [112.7058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm001651638
BCo2TcZr
data_[Zr1Co2Tc1B1] 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 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9098] _cell_length_b [3.9098] _cell_length_c [4.1698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCo2TcB] _chemical_formula_sum '[Zr1 Co2 Tc1 B1]' _cell_volume [63.7409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
agm001179631
DyMgSi4
data_[Dy4Mg4Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4343] _cell_length_b [7.4343] _cell_length_c [7.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyMgSi4] _chemical_formula_sum '[Dy4 Mg4 Si16]' _cell_volume [410.8870] _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 [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Si Si2 16 0.1268 0.1268 0.3732 1 ]
agm003608859
IrRhTm
data_[Tm4Ir4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.3060] _cell_length_b [5.3109] _cell_length_c [7.5380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TmIrRh] _chemical_formula_sum '[Tm4 Ir4 Rh4]' _cell_volume [212.4195] _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 0.2500 0.8738 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 ]
agm003355123
Cl8Cu3Tl2
data_[Tl4Cu6Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8544] _cell_length_b [8.3647] _cell_length_c [6.2561] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2Cu3Cl8] _chemical_formula_sum '[Tl4 Cu6 Cl16]' _cell_volume [710.9174] _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 0.2340 0.5000 0.8286 1 Cu Cu1 4 0.0000 0.3153 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.0852 0.2159 0.8049 1 Cl Cl4 4 0.1124 0.5000 0.2426 1 Cl Cl5 4 0.1304 0.0000 0.4116 1 ]
agm003813882
IrMoRe2
data_[Re6Mo3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7565] _cell_length_b [2.7565] _cell_length_c [27.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Re2MoIr] _chemical_formula_sum '[Re6 Mo3 Ir3]' _cell_volume [181.5484] _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 [ Re Re0 6 0.0000 0.0000 0.2478 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
agm006016199
Fe8Re3Ti
data_[Ti1Fe8Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6443] _cell_length_b [4.6443] _cell_length_c [7.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TiFe8Re3] _chemical_formula_sum '[Ti1 Fe8 Re3]' _cell_volume [143.7650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5680 1 Fe Fe1 3 0.1626 0.3252 0.2515 1 Fe Fe2 3 0.5036 0.0073 0.7502 1 Fe Fe3 1 0.3333 0.6667 0.0012 1 Fe Fe4 1 0.3333 0.6667 0.5007 1 Re Re5 1 0.0000 0.0000 0.9380 1 Re Re6 1 0.6667 0.3333 0.0646 1 Re Re7 1 0.6667 0.3333 0.4225 1 ]
agm001972092
Dy2NdTc
data_[Nd3Dy6Tc3] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4430] _cell_length_b [3.4430] _cell_length_c [33.1439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdDy2Tc] _chemical_formula_sum '[Nd3 Dy6 Tc3]' _cell_volume [340.2619] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.1060 1 Tc Tc2 3 -0.0000 -0.0000 0.5000 1 ]
agm005892325
In8LiPb2
data_[Li1In8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0170] _cell_length_b [5.0170] _cell_length_c [12.0550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li(In4Pb)2] _chemical_formula_sum '[Li1 In8 Pb2]' _cell_volume [303.4284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.1294 1 In In2 2 0.0000 0.5000 0.5000 1 In In3 2 0.5000 0.5000 0.3135 1 Pb Pb4 2 0.0000 0.0000 0.3117 1 ]
agm002006619
HfNaSr2
data_[Na3Sr6Hf3] 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 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5551] _cell_length_b [3.5551] _cell_length_c [40.0330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaSr2Hf] _chemical_formula_sum '[Na3 Sr6 Hf3]' _cell_volume [438.1911] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Sr Sr1 6 0.0000 0.0000 0.0822 1 Hf Hf2 3 0.0000 0.0000 0.0000 1 ]
agm002442994
BiCaTl3
data_[Ca1Tl3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9985] _cell_length_b [5.9985] _cell_length_c [5.9985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTl3Bi] _chemical_formula_sum '[Ca1 Tl3 Bi1]' _cell_volume [215.8390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]
mp-1229041
AgTe3
data_[Ag1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1358] _cell_length_b [3.1358] _cell_length_c [12.6819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgTe3] _chemical_formula_sum '[Ag1 Te3]' _cell_volume [124.7074] _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 [ Ag Ag0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.0000 0.2136 1 Te Te2 1 0.0000 0.0000 0.5000 1 ]
agm005624208
Br8Ni3Rb2
data_[Rb4Ni6Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3616] _cell_length_b [7.6925] _cell_length_c [6.6894] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Ni3Br8] _chemical_formula_sum '[Rb4 Ni6 Br16]' _cell_volume [807.1077] _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 0.2393 0.5000 0.6751 1 Ni Ni1 4 0.0000 0.2530 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Br Br3 8 0.0863 0.2331 0.3827 1 Br Br4 4 0.0885 0.0000 0.8904 1 Br Br5 4 0.0954 0.5000 0.9479 1 ]
agm001943403
ClPu2Se
data_[Pu6Se3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1378] _cell_length_b [4.1378] _cell_length_c [19.4844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2SeCl] _chemical_formula_sum '[Pu6 Se3 Cl3]' _cell_volume [288.9091] _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 [ Pu Pu0 6 0.0000 0.0000 0.2477 1 Se Se1 3 0.0000 0.0000 0.0000 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
agm005845277
Br2Dy2Ni
data_[Dy6Ni3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8866] _cell_length_b [3.8866] _cell_length_c [32.9423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2NiBr2] _chemical_formula_sum '[Dy6 Ni3 Br6]' _cell_volume [430.9363] _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 [ Dy Dy0 6 0.0000 0.0000 0.3814 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.7737 1 ]
mp-1176962
FeLi6O24P6Ti3
data_[Li6Ti3Fe1P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 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 [P1] _cell_length_a [8.5508] _cell_length_b [8.6119] _cell_length_c [8.6130] _cell_angle_alpha [62.3354] _cell_angle_beta [62.4450] _cell_angle_gamma [62.5489] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li6Ti3Fe(PO4)6] _chemical_formula_sum '[Li6 Ti3 Fe1 P6 O24]' _cell_volume [472.9061] _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 0.1627 0.7746 0.3379 1 Li Li1 1 0.2455 0.6547 0.8524 1 Li Li2 1 0.3382 0.1623 0.7753 1 Li Li3 1 0.5222 0.5020 0.4913 1 Li Li4 1 0.7738 0.3403 0.1605 1 Li Li5 1 0.9803 0.0111 0.0042 1 Ti Ti6 1 0.3525 0.3513 0.3508 1 Ti Ti7 1 0.6464 0.6449 0.6381 1 Ti Ti8 1 0.8543 0.8641 0.8552 1 Fe Fe9 1 0.1489 0.1506 0.1507 1 P P10 1 0.0445 0.4623 0.7474 1 P P11 1 0.2492 0.9461 0.5481 1 P P12 1 0.4568 0.7470 0.0391 1 P P13 1 0.5520 0.2498 0.9431 1 P P14 1 0.7465 0.0428 0.4590 1 P P15 1 0.9454 0.5526 0.2466 1 O O16 1 0.0242 0.6216 0.7997 1 O O17 1 0.0537 0.2756 0.9062 1 O O18 1 0.0949 0.9283 0.7414 1 O O19 1 0.1130 0.5073 0.3038 1 O O20 1 0.1927 0.9631 0.3956 1 O O21 1 0.2338 0.4342 0.5879 1 O O22 1 0.2712 0.9060 0.0582 1 O O23 1 0.3066 0.1105 0.5071 1 O O24 1 0.3951 0.1950 0.9625 1 O O25 1 0.4041 0.7551 0.5803 1 O O26 1 0.4388 0.5882 0.2299 1 O O27 1 0.4854 0.6860 0.8826 1 O O28 1 0.5105 0.3047 0.1102 1 O O29 1 0.5653 0.4170 0.7613 1 O O30 1 0.5899 0.2340 0.4369 1 O O31 1 0.6261 0.7982 0.9962 1 O O32 1 0.6780 0.8849 0.5061 1 O O33 1 0.7407 0.0926 0.9298 1 O O34 1 0.7583 0.5826 0.4047 1 O O35 1 0.8065 0.0057 0.6191 1 O O36 1 0.8788 0.5142 0.6875 1 O O37 1 0.9037 0.0559 0.2704 1 O O38 1 0.9499 0.7344 0.0793 1 O O39 1 0.9598 0.3972 0.1948 1 ]
agm001368224
BiHgNaZn
data_[Na4Zn4Hg4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4113] _cell_length_b [7.4113] _cell_length_c [7.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaZnHgBi] _chemical_formula_sum '[Na4 Zn4 Hg4 Bi4]' _cell_volume [407.0861] _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 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
agm006073461
Dy4ThY6
data_[Dy16Y24Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7124] _cell_length_b [9.7170] _cell_length_c [25.7053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy4Y6Th] _chemical_formula_sum '[Dy16 Y24 Th4]' _cell_volume [1426.8388] _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 8 0.0000 0.1506 0.1824 1 Dy Dy1 8 0.0000 0.1612 0.0413 1 Y Y2 8 0.0000 0.1812 0.6021 1 Dy Dy3 8 0.0000 0.4811 0.1216 1 Y Y4 4 0.0000 0.4851 0.2500 1 Y Y5 4 0.0000 0.5000 0.0000 1 Th Th6 4 0.0000 0.1806 0.7500 1 ]
agm2000121429
Bi11Pb9
data_[Bi11Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [12.0680] _cell_length_b [12.0680] _cell_length_c [19.9482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Bi11Pb9] _chemical_formula_sum '[Bi11 Pb9]' _cell_volume [2515.9765] _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 [ Bi Bi0 6 0.1598 0.3218 0.4325 1 Bi Bi1 3 0.0000 0.7443 0.5586 1 Bi Bi2 2 0.3333 0.6667 0.6441 1 Pb Pb3 6 0.1478 0.5584 0.5255 1 Pb Pb4 2 0.3333 0.6667 0.3961 1 Pb Pb5 1 0.0000 0.0000 0.4959 1 ]
oqmd-7834220
Li2O8PdSe2
data_[Li2Pd1Se2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9547] _cell_length_b [5.5397] _cell_length_c [6.6656] _cell_angle_alpha [71.4761] _cell_angle_beta [86.3374] _cell_angle_gamma [67.6909] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Pd(SeO4)2] _chemical_formula_sum '[Li2 Pd1 Se2 O8]' _cell_volume [160.1564] _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 0.2104 0.7607 0.1845 1 Pd Pd1 1 0.5000 0.0000 0.5000 1 Se Se2 2 0.1408 0.6459 0.7328 1 O O3 2 0.0967 0.8525 0.8748 1 O O4 2 0.1845 0.3652 0.3277 1 O O5 2 0.2623 0.7769 0.4907 1 O O6 2 0.3598 0.3278 0.8514 1 ]
agm003445210
HoSc4Tl2
data_[Ho2Sc8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0493] _cell_length_b [4.0493] _cell_length_c [22.3903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(Sc2Tl)2] _chemical_formula_sum '[Ho2 Sc8 Tl4]' _cell_volume [367.1212] _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 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.1385 1 Sc Sc2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.4163 1 ]
agm002833206
Ge2ITe
data_[Ge8Te4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9785] _cell_length_b [7.9785] _cell_length_c [7.7918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ge2TeI] _chemical_formula_sum '[Ge8 Te4 I4]' _cell_volume [495.9963] _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 [ Ge Ge0 8 0.2271 0.2500 0.6250 1 Te Te1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm002607759
La3SrW
data_[Sr1La3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7770] _cell_length_b [5.7770] _cell_length_c [5.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrLa3W] _chemical_formula_sum '[Sr1 La3 W1]' _cell_volume [192.7958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 La La1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
agm002600354
P3SiTc
data_[Si1Tc1P3] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6078] _cell_length_b [4.6078] _cell_length_c [4.6078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiTcP3] _chemical_formula_sum '[Si1 Tc1 P3]' _cell_volume [97.8318] _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 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 P P2 3 0.0000 0.0000 0.5000 1 ]
agm005930045
Au3CdNd4
data_[Nd4Cd1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7538] _cell_length_b [5.2915] _cell_length_c [10.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Nd4CdAu3] _chemical_formula_sum '[Nd4 Cd1 Au3]' _cell_volume [210.7521] _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 [ Nd Nd0 2 0.0000 0.5000 0.2603 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 Au Au4 2 0.5000 0.0000 0.2402 1 Au Au5 1 0.5000 0.5000 0.5000 1 ]
agm003370636
Ga2Hg5In12
data_[In24Ga4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5546] _cell_length_b [6.8950] _cell_length_c [9.6108] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9829] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In12Ga2Hg5] _chemical_formula_sum '[In24 Ga4 Hg10]' _cell_volume [1065.0068] _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 [ In In0 8 0.1559 0.2277 0.0010 1 In In1 8 0.1693 0.2364 0.5303 1 In In2 4 0.0008 0.5000 0.3223 1 In In3 4 0.0303 0.0000 0.2196 1 Ga Ga4 4 0.0000 0.3134 0.0000 1 Hg Hg5 4 0.1686 0.5000 0.2627 1 Hg Hg6 4 0.1846 0.5000 0.7884 1 Hg Hg7 2 0.0000 0.0000 0.5000 1 ]
agm002282794
CoKSe3Y
data_[K4Y4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0748] _cell_length_b [14.9176] _cell_length_c [10.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KYCoSe3] _chemical_formula_sum '[K4 Y4 Co4 Se12]' _cell_volume [660.6039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2450 0.2500 1 Y Y1 4 0.0000 0.5000 0.0000 1 Co Co2 4 0.0000 0.0321 0.7500 1 Se Se3 8 0.0000 0.1247 0.5702 1 Se Se4 4 0.0000 0.4369 0.7500 1 ]
agm005675818
Ac5Ca2Pt4
data_[Ca4Ac10Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2003] _cell_length_b [4.2570] _cell_length_c [10.5760] _cell_angle_alpha [90.0000] _cell_angle_beta [121.3382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Ac5Pt4] _chemical_formula_sum '[Ca4 Ac10 Pt8]' _cell_volume [699.8723] _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 [ Ca Ca0 4 0.0474 0.5000 0.6975 1 Ac Ac1 4 0.1457 0.0000 0.3682 1 Ac Ac2 4 0.2495 0.5000 0.1628 1 Ac Ac3 2 0.0000 0.5000 0.0000 1 Pt Pt4 4 0.1087 0.0000 0.9381 1 Pt Pt5 4 0.1680 0.5000 0.5844 1 ]
agm004218704
MgMnPb2
data_[Mg2Mn2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.8351] _cell_length_b [3.5241] _cell_length_c [11.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgMnPb2] _chemical_formula_sum '[Mg2 Mn2 Pb4]' _cell_volume [193.3796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.2957 1 Mn Mn1 2 0.5000 0.0000 0.4547 1 Pb Pb2 2 0.0000 0.0000 0.0216 1 Pb Pb3 2 0.5000 0.0000 0.7235 1 ]
agm002811310
CaCoNi2
data_[Ca4Co4Ni8] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4998] _cell_length_b [4.4998] _cell_length_c [15.4169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaCoNi2] _chemical_formula_sum '[Ca4 Co4 Ni8]' _cell_volume [312.1679] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.0532 0.2500 0.1250 1 ]
agm004678922
Cl9K3LiNi2
data_[K3Li1Ni2Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.8578] _cell_length_b [6.8578] _cell_length_c [8.4779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3LiNi2Cl9] _chemical_formula_sum '[K3 Li1 Ni2 Cl9]' _cell_volume [345.2972] _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 2 0.3333 0.6667 0.6630 1 K K1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.0000 0.0000 0.5000 1 Ni Ni3 2 0.3333 0.6667 0.1685 1 Cl Cl4 6 0.1728 0.3457 0.3208 1 Cl Cl5 3 0.0000 0.5000 0.0000 1 ]
agm005721680
HfIr3Mg2
data_[Hf4Mg8Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5077] _cell_length_b [13.4952] _cell_length_c [6.2804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HfMg2Ir3] _chemical_formula_sum '[Hf4 Mg8 Ir12]' _cell_volume [382.0488] _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 [ Hf Hf0 4 0.0000 0.3379 0.0000 1 Mg Mg1 4 0.0000 0.3325 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 Ir Ir4 8 0.0000 0.1675 0.2515 1 Ir Ir5 4 0.0000 0.5000 0.2559 1 ]
agm003616770
La2NPb
data_[La6Pb3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7650] _cell_length_b [3.7650] _cell_length_c [25.3243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2PbN] _chemical_formula_sum '[La6 Pb3 N3]' _cell_volume [310.8838] _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 [ La La0 6 0.0000 0.0000 0.2768 1 Pb Pb1 3 -0.0000 -0.0000 0.5000 1 N N2 3 0.0000 0.0000 0.0000 1 ]
agm004468321
AsSn
data_[Sn8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [11.1794] _cell_length_b [11.1794] _cell_length_c [4.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [SnAs] _chemical_formula_sum '[Sn8 As8]' _cell_volume [519.8088] _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 [ Sn Sn0 4 0.0791 0.1988 0.0000 1 Sn Sn1 4 0.2139 0.5526 0.5000 1 As As2 4 0.0612 0.5904 0.0000 1 As As3 4 0.2075 0.2942 0.5000 1 ]
agm002846623
Li2TeV
data_[Li8V4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0363] _cell_length_b [8.0363] _cell_length_c [5.3862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2VTe] _chemical_formula_sum '[Li8 V4 Te4]' _cell_volume [347.8492] _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 0.2175 0.2500 0.1250 1 V V1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
oqmd-3109749
BaNOPr
data_[Ba2Pr2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4261] _cell_length_b [4.4261] _cell_length_c [8.5117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaPrNO] _chemical_formula_sum '[Ba2 Pr2 N2 O2]' _cell_volume [166.7500] _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 [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Pr Pr1 2 0.0000 0.5000 0.8929 1 N N2 2 0.0000 0.5000 0.3219 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003878780
Os2PbTe
data_[Te2Os4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2866] _cell_length_b [4.2866] _cell_length_c [8.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TeOs2Pb] _chemical_formula_sum '[Te2 Os4 Pb2]' _cell_volume [152.9067] _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 [ Te Te0 2 0.0000 0.5000 0.2500 1 Os Os1 2 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
agm001530258
MgPWZn2
data_[Mg1Zn2P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6065] _cell_length_b [4.6065] _cell_length_c [4.5411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZn2PW] _chemical_formula_sum '[Mg1 Zn2 P1 W1]' _cell_volume [96.3610] _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 Zn Zn1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6629818
B2Cr3W
data_[Cr12B8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [4.4118] _cell_length_b [7.4671] _cell_length_c [7.4468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Cr3B2W] _chemical_formula_sum '[Cr12 B8 W4]' _cell_volume [245.3216] _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 [ Cr Cr0 8 0.0000 0.1695 0.5006 1 Cr Cr1 4 0.0000 0.0000 0.8293 1 B B2 8 0.2500 0.2500 0.2541 1 W W3 4 0.0000 0.0000 0.1612 1 ]
agm002853210
AuMg2Tl
data_[Mg8Tl4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8061] _cell_length_b [7.8061] _cell_length_c [6.3179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2TlAu] _chemical_formula_sum '[Mg8 Tl4 Au4]' _cell_volume [384.9831] _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 8 0.2117 0.7500 0.6250 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
agm005042872
CuPmPt3Sn
data_[Pm4Cu4Sn4Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7113] _cell_length_b [11.7665] _cell_length_c [7.3579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmCuSnPt3] _chemical_formula_sum '[Pm4 Cu4 Sn4 Pt12]' _cell_volume [494.4571] _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 0.3285 0.7500 1 Cu Cu1 4 0.0000 0.0821 0.7500 1 Sn Sn2 4 0.0000 0.3715 0.2500 1 Pt Pt3 8 0.2498 0.5000 0.0000 1 Pt Pt4 4 0.0000 0.1496 0.2500 1 ]
agm005647582
Ce2Dy5N5
data_[Ce4Dy10N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6279] _cell_length_b [3.3752] _cell_length_c [12.3806] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Dy5N5] _chemical_formula_sum '[Ce4 Dy10 N10]' _cell_volume [464.4298] _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 [ Ce Ce0 4 0.0541 0.0000 0.7951 1 Dy Dy1 4 0.1495 0.5000 0.0598 1 Dy Dy2 4 0.2226 0.5000 0.3790 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 N N4 4 0.1229 0.0000 0.4411 1 N N5 4 0.1796 0.5000 0.8847 1 N N6 2 0.0000 0.0000 0.0000 1 ]
agm004174863
MgOsRu2
data_[Mg2Os2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.8577] _cell_length_b [4.6143] _cell_length_c [9.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MgOsRu2] _chemical_formula_sum '[Mg2 Os2 Ru4]' _cell_volume [119.5200] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.4976 1 Ru Ru1 2 0.0000 0.0000 0.0013 1 Ru Ru2 2 0.0000 0.5000 0.2461 1 Os Os3 2 0.0000 0.5000 0.7550 1 ]
agm004599024
Bi3Si2TeTh6
data_[Th12Si4Bi6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5986] _cell_length_b [4.4178] _cell_length_c [9.0270] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5389] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6Si2Bi3Te] _chemical_formula_sum '[Th12 Si4 Bi6 Te2]' _cell_volume [756.5582] _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 0.0148 0.0000 0.2550 1 Th Th1 4 0.1712 0.5000 0.1169 1 Th Th2 4 0.1754 0.5000 0.5647 1 Si Si3 4 0.1686 0.0000 0.3354 1 Bi Bi4 4 0.1596 0.0000 0.8341 1 Bi Bi5 2 0.0000 0.5000 0.5000 1 Te Te6 2 0.0000 0.5000 0.0000 1 ]
agm001754096
MnO2PTc
data_[Mn1Tc1P1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 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 [3.6670] _cell_length_b [3.6670] _cell_length_c [5.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTcPO2] _chemical_formula_sum '[Mn1 Tc1 P1 O2]' _cell_volume [69.9118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm004809714
Hg4LaSm2Tb
data_[La3Tb3Sm6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3768] _cell_length_b [5.3768] _cell_length_c [26.5385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb(SmHg2)2] _chemical_formula_sum '[La3 Tb3 Sm6 Hg12]' _cell_volume [664.4335] _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 [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Sm Sm2 6 0.0000 0.0000 0.2494 1 Hg Hg3 6 0.0000 0.0000 0.1276 1 Hg Hg4 6 0.0000 0.0000 0.3787 1 ]
agm006038510
Ba4Bi4Ga
data_[Ba8Ga2Bi8] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [10.2290] _cell_length_b [10.2290] _cell_length_c [7.3522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Ba4GaBi4] _chemical_formula_sum '[Ba8 Ga2 Bi8]' _cell_volume [769.2815] _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 [ Ba Ba0 8 0.0000 0.2609 0.7039 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.0000 0.2349 0.2090 1 ]
agm003819151
Sc2SeTl
data_[Sc4Tl2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7918] _cell_length_b [5.7722] _cell_length_c [8.4195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc2TlSe] _chemical_formula_sum '[Sc4 Tl2 Se2]' _cell_volume [184.2756] _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 [ Sc Sc0 4 0.0000 0.0000 0.2212 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
oqmd-9153134
As2O7SrZr2
data_[Sr3Zr6As6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.4987] _cell_length_b [5.4987] _cell_length_c [23.8483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [SrZr2As2O7] _chemical_formula_sum '[Sr3 Zr6 As6 O21]' _cell_volume [624.4610] _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 [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Zr Zr1 6 0.0000 0.0000 0.0816 1 As As2 6 0.0000 0.0000 0.2763 1 O O3 18 0.0035 0.2878 0.7689 1 O O4 3 0.0000 0.0000 0.0000 1 ]
agm006123983
CeNp6S12
data_[Ce3Np18S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0842] _cell_length_b [12.0842] _cell_length_c [11.0578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(NpS2)6] _chemical_formula_sum '[Ce3 Np18 S36]' _cell_volume [1398.4083] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Np Np1 18 0.0462 0.2645 0.6454 1 S S2 18 0.0343 0.2173 0.3948 1 S S3 18 0.0485 0.2185 0.8875 1 ]
agm005740451
AgSb2Sc
data_[Sc8Ag8Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.1987] _cell_length_b [8.1729] _cell_length_c [11.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [ScAgSb2] _chemical_formula_sum '[Sc8 Ag8 Sb16]' _cell_volume [791.2476] _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 [ Sc Sc0 8 0.0000 0.2480 0.9559 1 Ag Ag1 8 0.2500 0.0060 0.7500 1 Sb Sb2 8 0.0000 0.2443 0.2105 1 Sb Sb3 8 0.2479 0.0000 0.5000 1 ]
agm2000050329
Se11Ta10
data_[Ta10Se11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.0469] _cell_length_b [8.8740] _cell_length_c [21.8161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [109.9868] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ta10Se11] _chemical_formula_sum '[Ta10 Se11]' _cell_volume [1464.0193] _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 0.0006 0.3614 0.4632 1 Ta Ta1 1 0.0173 0.0196 0.4784 1 Ta Ta2 1 0.2545 0.6103 0.5193 1 Ta Ta3 1 0.3165 0.9340 0.4441 1 Ta Ta4 1 0.3300 0.3016 0.4351 1 Ta Ta5 1 0.5242 0.9299 0.5710 1 Ta Ta6 1 0.5555 0.4990 0.5277 1 Ta Ta7 1 0.5905 0.7796 0.4495 1 Ta Ta8 1 0.7127 0.0951 0.4366 1 Ta Ta9 1 0.9593 0.6854 0.4604 1 Se Se10 1 0.1857 0.8762 0.5564 1 Se Se11 1 0.2227 0.6315 0.3960 1 Se Se12 1 0.2301 0.3116 0.5488 1 Se Se13 1 0.4324 0.6344 0.6210 1 Se Se14 1 0.4616 0.1256 0.3555 1 Se Se15 1 0.5138 0.0428 0.6680 1 Se Se16 1 0.5253 0.1972 0.5065 1 Se Se17 1 0.6517 0.5305 0.4052 1 Se Se18 1 0.7679 0.7925 0.5488 1 Se Se19 1 0.8490 0.1408 0.5529 1 Se Se20 1 0.8987 0.5010 0.5556 1 ]
agm005836391
La2O3Pr
data_[La32Pr16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.3045] _cell_length_b [10.2973] _cell_length_c [21.6397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [La2PrO3] _chemical_formula_sum '[La32 Pr16 O48]' _cell_volume [1627.6584] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.0000 0.0000 0.2500 1 La La1 16 0.0000 0.0000 0.4165 1 Pr Pr2 16 0.0000 0.0000 0.0834 1 O O3 32 0.0003 0.2498 0.0833 1 O O4 16 0.0002 0.2500 0.2500 1 ]
agm2000141331
Cl5CrMn
data_[Mn2Cr2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [15.4180] _cell_length_b [3.4479] _cell_length_c [19.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [MnCrCl5] _chemical_formula_sum '[Mn2 Cr2 Cl10]' _cell_volume [1038.4317] _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 0.2500 0.0000 0.5296 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Cl Cl2 4 0.0306 0.0000 0.5790 1 Cl Cl3 4 0.1469 0.5000 0.4624 1 Cl Cl4 2 0.2500 0.5000 0.6161 1 ]
agm004942665
CoCuIn2La6
data_[La6In2Co1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4319] _cell_length_b [7.5140] _cell_length_c [7.6141] _cell_angle_alpha [60.4710] _cell_angle_beta [65.1598] _cell_angle_gamma [64.4800] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La6In2CoCu] _chemical_formula_sum '[La6 In2 Co1 Cu1]' _cell_volume [321.9693] _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 0.1539 0.3214 0.7395 1 La La1 2 0.2402 0.8017 0.6982 1 La La2 2 0.3192 0.7953 0.1551 1 In In3 2 0.2592 0.2604 0.2389 1 Co Co4 1 0.0000 0.0000 0.0000 1 Cu Cu5 1 0.5000 0.5000 0.5000 1 ]
agm006103146
AgNd4Pt3
data_[Nd4Ag1Pt3] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9078] _cell_length_b [4.6749] _cell_length_c [10.9651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Nd4AgPt3] _chemical_formula_sum '[Nd4 Ag1 Pt3]' _cell_volume [200.3188] _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 [ Nd Nd0 1 0.0000 0.0000 0.1391 1 Nd Nd1 1 0.0000 0.5000 0.8540 1 Nd Nd2 1 0.5000 0.0000 0.6374 1 Nd Nd3 1 0.5000 0.5000 0.3725 1 Ag Ag4 1 0.5000 0.5000 0.0813 1 Pt Pt5 1 0.0000 0.0000 0.4110 1 Pt Pt6 1 0.0000 0.5000 0.5885 1 Pt Pt7 1 0.5000 0.0000 0.9163 1 ]
agm004810724
GeNa2TbTe4
data_[Na2Tb1Ge1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7166] _cell_length_b [4.1896] _cell_length_c [7.9913] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1391] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2TbGeTe4] _chemical_formula_sum '[Na2 Tb1 Ge1 Te4]' _cell_volume [246.8796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.5000 1 Na Na1 1 0.5000 0.0000 0.5000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2302 0.5000 0.2209 1 Te Te5 2 0.2488 0.0000 0.7704 1 ]
agm002297641
ClO2SbZr
data_[Zr2Sb2Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2468] _cell_length_b [4.0445] _cell_length_c [10.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrSbClO2] _chemical_formula_sum '[Zr2 Sb2 Cl2 O4]' _cell_volume [221.3198] _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 [ Zr Zr0 2 0.4750 0.2500 0.8685 1 Sb Sb1 2 0.1964 0.2500 0.4930 1 Cl Cl2 2 0.0551 0.7500 0.1477 1 O O3 2 0.3440 0.2500 0.6831 1 O O4 2 0.4773 0.7500 0.9182 1 ]
oqmd-6345115
Au2GeLi2Sn
data_[Li2Sn1Ge1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6349] _cell_length_b [4.6349] _cell_length_c [5.9412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Li2SnGeAu2] _chemical_formula_sum '[Li2 Sn1 Ge1 Au2]' _cell_volume [110.5328] _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 0.6667 0.3333 0.2451 1 Sn Sn1 1 0.3333 0.6667 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 Au Au4 1 0.3333 0.6667 0.0000 1 ]
oqmd-6910190
CuEr3HoTe2Tm2
data_[Ho2Er6Tm4Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8965] _cell_length_b [14.4526] _cell_length_c [8.3596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoEr3Tm2CuTe2] _chemical_formula_sum '[Ho2 Er6 Tm4 Cu2 Te4]' _cell_volume [470.7738] _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 2 0.0000 0.0000 0.5970 1 Er Er1 4 0.5000 0.1218 0.8788 1 Er Er2 2 0.5000 0.0000 0.2428 1 Tm Tm3 4 0.0000 0.2009 0.2009 1 Cu Cu4 2 0.0000 0.0000 0.0008 1 Te Te5 4 0.5000 0.1669 0.4999 1 ]
agm006043985
Ho4N4Y
data_[Y2Ho8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.7815] _cell_length_b [7.7815] _cell_length_c [4.8875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [YHo4N4] _chemical_formula_sum '[Y2 Ho8 N8]' _cell_volume [295.9515] _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 0.0000 1 Ho Ho1 8 0.1093 0.6877 0.5000 1 N N2 8 0.0990 0.7006 0.0000 1 ]
oqmd-4477597
HoSi2
data_[Ho8Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [13.2783] _cell_length_b [13.2783] _cell_length_c [13.2783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoSi2] _chemical_formula_sum '[Ho8 Si16]' _cell_volume [2341.1539] _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 [ Ho Ho0 8 0.0000 0.0000 0.5000 1 Si Si1 16 0.1250 0.1250 0.6250 1 ]
agm001920887
PuScTcU
data_[Pu4Sc4U4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8214] _cell_length_b [6.8214] _cell_length_c [6.8214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuScUTc] _chemical_formula_sum '[Pu4 Sc4 U4 Tc4]' _cell_volume [317.4115] _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 [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 U U2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.0000 0.0000 0.0000 1 ]
agm002397028
AlGa3Y
data_[Y1Al1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8559] _cell_length_b [4.8559] _cell_length_c [4.8559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YAlGa3] _chemical_formula_sum '[Y1 Al1 Ga3]' _cell_volume [114.5008] _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 Al Al1 1 0.0000 0.0000 0.0000 1 Ga Ga2 3 0.0000 0.0000 0.5000 1 ]
agm004102250
ClMnZr2
data_[Zr8Mn4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8671] _cell_length_b [6.8671] _cell_length_c [6.8671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2MnCl] _chemical_formula_sum '[Zr8 Mn4 Cl4]' _cell_volume [323.8334] _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 Zr Zr1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
agm001268894
NdTlZn
data_[Nd1Tl1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7966] _cell_length_b [4.7966] _cell_length_c [3.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NdTlZn] _chemical_formula_sum '[Nd1 Tl1 Zn1]' _cell_volume [75.3786] _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 [ Nd Nd0 1 0.6667 0.3333 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.3333 0.6667 0.5000 1 ]
agm003391715
Ga2IrNd2
data_[Nd8Ga8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1864] _cell_length_b [4.2146] _cell_length_c [10.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Ga2Ir] _chemical_formula_sum '[Nd8 Ga8 Ir4]' _cell_volume [464.4523] _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 [ Nd Nd0 4 0.0033 0.0000 0.3344 1 Nd Nd1 4 0.1900 0.0000 0.1211 1 Ga Ga2 4 0.0220 0.5000 0.8871 1 Ga Ga3 4 0.1645 0.5000 0.5535 1 Ir Ir4 4 0.2116 0.5000 0.3313 1 ]
agm2000041595
AsGd
data_[Gd5As5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [7.8594] _cell_length_b [7.8594] _cell_length_c [17.9983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [GdAs] _chemical_formula_sum '[Gd5 As5]' _cell_volume [962.8116] _cell_formula_units_Z [5] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.7017 0.4273 1 Gd Gd1 2 0.3333 0.6667 0.5784 1 As As2 3 0.0000 0.7103 0.5789 1 As As3 2 0.3333 0.6667 0.4123 1 ]
agm001702776
CdCsI2N
data_[Cs1Cd1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3820] _cell_length_b [6.3820] _cell_length_c [4.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdI2N] _chemical_formula_sum '[Cs1 Cd1 I2 N1]' _cell_volume [182.8640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm003780283
CdP2Sr
data_[Sr1Cd1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3949] _cell_length_b [4.8954] _cell_length_c [5.8966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrCdP2] _chemical_formula_sum '[Sr1 Cd1 P2]' _cell_volume [97.9963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 P P3 1 0.5000 0.5000 0.0000 1 ]
agm004114687
CrCu2Fe
data_[Cr2Fe2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9058] _cell_length_b [3.9451] _cell_length_c [8.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrFeCu2] _chemical_formula_sum '[Cr2 Fe2 Cu4]' _cell_volume [93.9498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.2563 1 Fe Fe1 2 0.0000 0.0000 0.4958 1 Cu Cu2 2 0.0000 0.0000 0.9998 1 Cu Cu3 2 0.0000 0.5000 0.7480 1 ]
agm003200584
Cu4NiYb
data_[Yb4Cu16Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0045] _cell_length_b [7.0045] _cell_length_c [7.0045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCu4Ni] _chemical_formula_sum '[Yb4 Cu16 Ni4]' _cell_volume [343.6690] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1239 0.1239 0.6239 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 ]
agm002629043
HgZnZr3
data_[Zr3Zn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9671] _cell_length_b [4.9671] _cell_length_c [4.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3ZnHg] _chemical_formula_sum '[Zr3 Zn1 Hg1]' _cell_volume [122.5503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
oqmd-6900467
CdGdMg3Tl2Tm2
data_[Gd2Tm4Mg6Tl4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6050] _cell_length_b [13.0986] _cell_length_c [7.4838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdTm2Mg3Tl2Cd] _chemical_formula_sum '[Gd2 Tm4 Mg6 Tl4 Cd2]' _cell_volume [451.4103] _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 [ Gd Gd0 2 0.0000 0.0000 0.4287 1 Tm Tm1 4 0.0000 0.2138 0.7874 1 Mg Mg2 4 0.5000 0.1197 0.1197 1 Mg Mg3 2 0.5000 0.0000 0.7594 1 Tl Tl4 4 0.5000 0.1685 0.5013 1 Cd Cd5 2 0.0000 0.0000 0.9950 1 ]
agm005068236
Cl5CsNaPr
data_[Cs4Na4Pr4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3741] _cell_length_b [13.1949] _cell_length_c [10.6364] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7262] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsNaPrCl5] _chemical_formula_sum '[Cs4 Na4 Pr4 Cl20]' _cell_volume [1222.1558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3372 0.7500 1 Na Na1 4 0.0000 0.3137 0.2500 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.0950 0.1946 0.0894 1 Cl Cl4 8 0.1969 0.4441 0.4276 1 Cl Cl5 4 0.0000 0.0667 0.7500 1 ]
agm005047972
ClO4PmPu
data_[Pm4Pu4Cl4O16] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2662] _cell_length_b [7.1329] _cell_length_c [6.6710] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmPuClO4] _chemical_formula_sum '[Pm4 Pu4 Cl4 O16]' _cell_volume [544.4896] _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 0.2080 0.0000 0.0741 1 Pu Pu1 4 0.1280 0.5000 0.2293 1 Cl Cl2 4 0.0288 0.0000 0.2559 1 O O3 8 0.2433 0.3082 0.1945 1 O O4 4 0.0775 0.5000 0.9139 1 O O5 4 0.1698 0.5000 0.5252 1 ]
oqmd-1925908
Fe3Li3O12Ta2
data_[Li24Ta16Fe24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.6576] _cell_length_b [11.6576] _cell_length_c [11.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Li3Ta2(FeO4)3] _chemical_formula_sum '[Li24 Ta16 Fe24 O96]' _cell_volume [1584.2449] _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 [ Li Li0 24 0.0000 0.2500 0.3750 1 Ta Ta1 16 0.0000 0.0000 0.0000 1 Fe Fe2 24 0.0000 0.2500 0.1250 1 O O3 96 0.0287 0.9287 0.8479 1 ]
agm004355134
Ag2AuK
data_[K1Ag2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9621] _cell_length_b [4.2744] _cell_length_c [7.4427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [KAg2Au] _chemical_formula_sum '[K1 Ag2 Au1]' _cell_volume [94.2350] _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 0.7415 1 Ag Ag1 1 0.0000 0.0000 0.0637 1 Ag Ag2 1 0.5000 0.5000 0.2490 1 Au Au3 1 0.0000 0.0000 0.4458 1 ]
agm004458723
PdSn
data_[Sn6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2455] _cell_length_b [15.5103] _cell_length_c [4.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [SnPd] _chemical_formula_sum '[Sn6 Pd6]' _cell_volume [233.4274] _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 [ Sn Sn0 4 0.0000 0.1661 0.3798 1 Sn Sn1 2 0.0000 0.5000 0.8741 1 Pd Pd2 4 0.0000 0.3339 0.1192 1 Pd Pd3 2 0.0000 0.0000 0.6241 1 ]
agm003942823
Al2ScY
data_[Y3Sc3Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4002] _cell_length_b [3.4002] _cell_length_c [27.8842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YScAl2] _chemical_formula_sum '[Y3 Sc3 Al6]' _cell_volume [279.1846] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Sc Sc1 3 -0.0000 -0.0000 0.5000 1 Al Al2 6 0.0000 0.0000 0.2464 1 ]
agm004083539
ClInW
data_[In1W1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0267] _cell_length_b [3.0267] _cell_length_c [8.0960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [InWCl] _chemical_formula_sum '[In1 W1 Cl1]' _cell_volume [64.2327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.6667 0.3333 0.3863 1 W W1 1 0.3333 0.6667 0.6981 1 Cl Cl2 1 0.0000 0.0000 0.9156 1 ]
oqmd-7491800
CsSbSe3Tb
data_[Cs4Tb4Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5351] _cell_length_b [16.5795] _cell_length_c [11.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsTbSbSe3] _chemical_formula_sum '[Cs4 Tb4 Sb4 Se12]' _cell_volume [891.6914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2866 0.7500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.4103 0.2500 1 Se Se3 8 0.0000 0.3884 0.0099 1 Se Se4 4 0.0000 0.0015 0.7500 1 ]
agm001983202
OsPU2
data_[U6P3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8579] _cell_length_b [3.8579] _cell_length_c [20.0379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [U2POs] _chemical_formula_sum '[U6 P3 Os3]' _cell_volume [258.2772] _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 [ U U0 6 0.0000 0.0000 0.2525 1 P P1 3 -0.0000 -0.0000 0.5000 1 Os Os2 3 0.0000 0.0000 0.0000 1 ]
agm001682324
AsBr2PbSc
data_[Sc1As1Pb1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2593] _cell_length_b [5.2593] _cell_length_c [5.6133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAsPbBr2] _chemical_formula_sum '[Sc1 As1 Pb1 Br2]' _cell_volume [155.2638] _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 As As1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm004135491
LaRuTc2
data_[La1Tc2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8534] _cell_length_b [3.7239] _cell_length_c [7.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaTc2Ru] _chemical_formula_sum '[La1 Tc2 Ru1]' _cell_volume [74.9432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.1791 1 Ru Ru2 1 0.5000 0.5000 0.0000 1 ]
agm003668237
CaPb7Tl4
data_[Ca2Tl8Pb14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3306] _cell_length_b [6.0926] _cell_length_c [12.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTl4Pb7] _chemical_formula_sum '[Ca2 Tl8 Pb14]' _cell_volume [806.5355] _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 [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0883 0.5000 0.3035 1 Tl Tl2 4 0.1768 0.0000 0.7720 1 Pb Pb3 4 0.1204 0.0000 0.4648 1 Pb Pb4 4 0.1500 0.5000 0.6133 1 Pb Pb5 4 0.2045 0.5000 0.9127 1 Pb Pb6 2 0.0000 0.5000 0.0000 1 ]
agm005451630
Ba4SiTa
data_[Ba16Ta4Si4] 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 [F-43m] _cell_length_a [9.8264] _cell_length_b [9.8264] _cell_length_c [9.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba4TaSi] _chemical_formula_sum '[Ba16 Ta4 Si4]' _cell_volume [948.8210] _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 16 0.1246 0.1246 0.6246 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
agm005066561
O5PbPmV
data_[Pm4V4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3813] _cell_length_b [10.1141] _cell_length_c [8.1339] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7432] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmVPbO5] _chemical_formula_sum '[Pm4 V4 Pb4 O20]' _cell_volume [555.8417] _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 V V1 4 0.0000 0.3145 0.7500 1 Pb Pb2 4 0.0000 0.3119 0.2500 1 O O3 8 0.1133 0.2127 0.6392 1 O O4 8 0.1725 0.4157 0.9056 1 O O5 4 0.0000 0.0985 0.2500 1 ]
agm002008523
BeGd2Ho
data_[Gd6Ho3Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4350] _cell_length_b [3.4350] _cell_length_c [34.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2HoBe] _chemical_formula_sum '[Gd6 Ho3 Be3]' _cell_volume [350.2496] _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 0.0839 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Be Be2 3 0.0000 0.0000 0.0000 1 ]
agm003138915
HgS2Sn
data_[Sn4Hg4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.2284] _cell_length_b [7.2284] _cell_length_c [6.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [SnHgS2] _chemical_formula_sum '[Sn4 Hg4 S8]' _cell_volume [360.9485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.2500 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 S S2 8 0.1938 0.3062 0.5000 1 ]
agm001051387
AsCrZr
data_[Zr4Cr4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5644] _cell_length_b [3.9718] _cell_length_c [9.8564] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrCrAs] _chemical_formula_sum '[Zr4 Cr4 As4]' _cell_volume [216.7416] _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 0.2255 0.0000 0.1202 1 Cr Cr1 4 0.2018 0.5000 0.5541 1 As As2 4 0.1418 0.5000 0.3034 1 ]
agm005570932
Mg2Nd7Tb2
data_[Tb4Nd14Mg4] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8130] _cell_length_b [11.3649] _cell_length_c [17.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb2Nd7Mg2] _chemical_formula_sum '[Tb4 Nd14 Mg4]' _cell_volume [746.9826] _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 0.0000 0.3047 0.5000 1 Nd Nd1 8 0.0000 0.2676 0.1628 1 Nd Nd2 4 0.0000 0.5000 0.3191 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Mg Mg4 4 0.0000 0.0000 0.3391 1 ]
agm003769182
Cl6InZr
data_[Zr3In3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6045] _cell_length_b [6.6045] _cell_length_c [17.9106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ZrInCl6] _chemical_formula_sum '[Zr3 In3 Cl18]' _cell_volume [676.5880] _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 [ Zr Zr0 3 0.0000 0.0000 0.0000 1 In In1 3 -0.0000 0.0000 0.5000 1 Cl Cl2 18 0.0009 0.3104 0.0802 1 ]
agm004902088
Ho2IrO8Tl
data_[Ho4Tl2Ir2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7972] _cell_length_b [7.1068] _cell_length_c [7.0375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2TlIrO8] _chemical_formula_sum '[Ho4 Tl2 Ir2 O16]' _cell_volume [339.9562] _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 0.2462 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.1860 0.1979 1 O O4 4 0.1964 0.5000 0.5000 1 O O5 4 0.2172 0.5000 0.0000 1 ]
agm004275223
AsAuRe
data_[Re4As4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1019] _cell_length_b [6.1019] _cell_length_c [6.1019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReAsAu] _chemical_formula_sum '[Re4 As4 Au4]' _cell_volume [227.1897] _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 [ Re Re0 4 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]