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agm001963936
ErSm2Tl
data_[Sm6Er3Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5652] _cell_length_b [3.5652] _cell_length_c [36.5942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2ErTl] _chemical_formula_sum '[Sm6 Er3 Tl3]' _cell_volume [402.8134] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.0892 1 Er Er1 3 -0.0000 -0.0000 0.5000 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 ]
oqmd-9797424
Ag2CdInMg2Sc2
data_[Mg2Sc2Cd1In1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.8812] _cell_length_b [4.8812] _cell_length_c [6.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Mg2Sc2CdInAg2] _chemical_formula_sum '[Mg2 Sc2 Cd1 In1 Ag2]' _cell_volume [163.2427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.7563 1 Sc Sc1 2 0.0000 0.5000 0.2480 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 Ag Ag4 1 0.0000 0.0000 0.5000 1 Ag Ag5 1 0.5000 0.5000 0.0000 1 ]
agm005477847
CoWY4
data_[Y16Co4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4369] _cell_length_b [8.4369] _cell_length_c [8.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4CoW] _chemical_formula_sum '[Y16 Co4 W4]' _cell_volume [600.5591] _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 16 0.1256 0.1256 0.6256 1 Co Co1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm004849387
Bi4DyHoLa2
data_[La2Dy1Ho1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9257] _cell_length_b [4.5987] _cell_length_c [7.9589] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2DyHoBi4] _chemical_formula_sum '[La2 Dy1 Ho1 Bi4]' _cell_volume [273.3477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 La La1 1 0.5000 0.5000 0.0000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Ho Ho3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2365 0.0000 0.7450 1 Bi Bi5 2 0.2367 0.5000 0.2461 1 ]
oqmd-3960332
ErIrTe
data_[Er4Te4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5170] _cell_length_b [6.5170] _cell_length_c [6.5170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErTeIr] _chemical_formula_sum '[Er4 Te4 Ir4]' _cell_volume [276.7835] _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 [ Er Er0 4 0.2500 0.2500 0.7500 1 Te Te1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm004588757
Br7CsPb2Rb2
data_[Cs2Rb4Pb4Br14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4821] _cell_length_b [8.4686] _cell_length_c [15.2336] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsRb2Pb2Br7] _chemical_formula_sum '[Cs2 Rb4 Pb4 Br14]' _cell_volume [1052.8697] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Rb Rb1 4 0.1392 0.0000 0.3600 1 Pb Pb2 4 0.0970 0.5000 0.2094 1 Br Br3 8 0.1635 0.2569 0.7969 1 Br Br4 4 0.2273 0.5000 0.4092 1 Br Br5 2 0.0000 0.5000 0.0000 1 ]
agm004894227
B2Cl8LiTl
data_[Li3Tl3B6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.0551] _cell_length_b [6.0551] _cell_length_c [27.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LiTl(BCl4)2] _chemical_formula_sum '[Li3 Tl3 B6 Cl24]' _cell_volume [871.2689] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Tl Tl1 3 -0.0000 0.0000 0.5000 1 B B2 6 0.0000 0.0000 0.2532 1 Cl Cl3 18 0.0001 0.7076 0.7255 1 Cl Cl4 6 0.0000 0.0000 0.1852 1 ]
agm005458846
Mg4PbTc
data_[Mg16Tc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8869] _cell_length_b [7.8869] _cell_length_c [7.8869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg4TcPb] _chemical_formula_sum '[Mg16 Tc4 Pb4]' _cell_volume [490.5913] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1261 0.3739 0.8739 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
oqmd-9230384
AuNi3P5
data_[Ni3P5Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.7349] _cell_length_b [4.7349] _cell_length_c [6.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ni3P5Au] _chemical_formula_sum '[Ni3 P5 Au1]' _cell_volume [132.5943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 3 0.0000 0.5000 0.5000 1 P P1 4 0.3333 0.6667 0.2176 1 P P2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
agm005097947
CsHfPSe6
data_[Cs1Hf1P1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.3519] _cell_length_b [6.3519] _cell_length_c [8.8180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsHfPSe6] _chemical_formula_sum '[Cs1 Hf1 P1 Se6]' _cell_volume [308.1158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6667 0.3333 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 P P2 1 0.3333 0.6667 0.5000 1 Se Se3 6 0.0357 0.3554 0.6713 1 ]
agm002161807
GaGeMn2
data_[Mn8Ga4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9032] _cell_length_b [5.9032] _cell_length_c [5.9032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2GaGe] _chemical_formula_sum '[Mn8 Ga4 Ge4]' _cell_volume [205.7118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
oqmd-6496092
GdLaZn4
data_[La2Gd2Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.5795] _cell_length_b [7.2996] _cell_length_c [7.6614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LaGdZn4] _chemical_formula_sum '[La2 Gd2 Zn8]' _cell_volume [256.1071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.4666 1 Gd Gd1 2 0.0000 0.0000 0.5249 1 Zn Zn2 4 0.0000 0.2048 0.1681 1 Zn Zn3 4 0.0000 0.2986 0.8361 1 ]
agm005595591
Be4Ge2Ti3
data_[Ti6Be8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9368] _cell_length_b [3.8188] _cell_length_c [7.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti3(Be2Ge)2] _chemical_formula_sum '[Ti6 Be8 Ge4]' _cell_volume [226.1350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1665 0.5000 0.6686 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Be Be2 4 0.0383 0.0000 0.3811 1 Be Be3 4 0.2365 0.5000 0.0587 1 Ge Ge4 4 0.1122 0.5000 0.2766 1 ]
oqmd-6753095
Br4H2NdPr
data_[Pr1Nd1H2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0187] _cell_length_b [4.0187] _cell_length_c [14.8596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrNd(HBr2)2] _chemical_formula_sum '[Pr1 Nd1 H2 Br4]' _cell_volume [207.8348] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 H H2 1 0.3333 0.6667 0.5000 1 H H3 1 0.6667 0.3333 0.0000 1 Br Br4 2 0.3333 0.6667 0.1310 1 Br Br5 2 0.6667 0.3333 0.3678 1 ]
agm2000068657
Cu3STe2
data_[Cu3Te2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9333] _cell_length_b [5.8809] _cell_length_c [18.9513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [97.2917] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cu3Te2S] _chemical_formula_sum '[Cu3 Te2 S1]' _cell_volume [434.8167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.1635 0.5149 0.5204 1 Cu Cu1 1 0.6203 0.2552 0.4918 1 Cu Cu2 1 0.7390 0.8251 0.5162 1 Te Te3 1 0.1275 0.2894 0.4000 1 Te Te4 1 0.6589 0.5053 0.6085 1 S S5 1 0.2519 0.9161 0.4632 1 ]
agm005804698
P2TeTh3
data_[Th6Te2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1428] _cell_length_b [4.1428] _cell_length_c [22.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Th3TeP2] _chemical_formula_sum '[Th6 Te2 P4]' _cell_volume [327.1104] _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 0.3333 0.6667 0.1491 1 Th Th1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.0000 0.2500 1 P P3 4 0.3333 0.6667 0.9232 1 ]
agm002645407
Be2PtSe
data_[Be8Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9480] _cell_length_b [5.9480] _cell_length_c [5.9480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2PtSe] _chemical_formula_sum '[Be8 Pt4 Se4]' _cell_volume [210.4327] _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 [ Be Be0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm005806819
AgCoHo4
data_[Ho64Co16Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.2261] _cell_length_b [13.2261] _cell_length_c [13.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ho4CoAg] _chemical_formula_sum '[Ho64 Co16 Ag16]' _cell_volume [2313.6249] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 24 0.0000 0.0000 0.1876 1 Ho Ho1 24 0.0618 0.2500 0.7500 1 Ho Ho2 16 0.0981 0.4019 0.0981 1 Co Co3 16 0.1085 0.3915 0.8915 1 Ag Ag4 16 0.1685 0.1685 0.1685 1 ]
agm004073926
BaBe2Br
data_[Ba1Be2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1574] _cell_length_b [4.2903] _cell_length_c [6.2590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaBe2Br] _chemical_formula_sum '[Ba1 Be2 Br1]' _cell_volume [111.6398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.2394 1 Be Be1 1 0.0000 0.0000 0.8930 1 Be Be2 1 0.0000 0.5000 0.8799 1 Br Br3 1 0.0000 0.0000 0.4877 1 ]
mp-772444
C2Li5Mn2NaO14P2
data_[Na2Li10Mn4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.6442] _cell_length_b [6.6720] _cell_length_c [9.9953] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3554] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [NaLi5Mn2P2(CO7)2] _chemical_formula_sum '[Na2 Li10 Mn4 P4 C4 O28]' _cell_volume [575.9831] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2471 0.2490 0.8722 1 Li Li1 2 0.0851 0.4930 0.1276 1 Li Li2 2 0.2707 0.2773 0.3842 1 Li Li3 2 0.7341 0.2231 0.1146 1 Li Li4 2 0.7362 0.2245 0.6163 1 Li Li5 2 0.9114 0.0116 0.3716 1 Mn Mn6 2 0.3548 0.0026 0.6134 1 Mn Mn7 2 0.6500 0.4978 0.8894 1 P P8 2 0.4099 0.4946 0.1478 1 P P9 2 0.5951 0.0064 0.3578 1 C C10 2 0.0385 0.0016 0.1347 1 C C11 2 0.9581 0.4905 0.3604 1 O O12 2 0.0789 0.0039 0.0111 1 O O13 2 0.1009 0.4651 0.3277 1 O O14 2 0.1439 0.0006 0.7313 1 O O15 2 0.3102 0.3203 0.6024 1 O O16 2 0.3150 0.3114 0.0956 1 O O17 2 0.4232 0.4861 0.3040 1 O O18 2 0.4269 0.0215 0.4062 1 O O19 2 0.5773 0.4976 0.5966 1 O O20 2 0.5845 0.0011 0.2008 1 O O21 2 0.6834 0.1812 0.9121 1 O O22 2 0.6984 0.1847 0.4073 1 O O23 2 0.8517 0.4940 0.7648 1 O O24 2 0.8935 0.0014 0.1653 1 O O25 2 0.9213 0.4989 0.9847 1 ]
oqmd-9674653
Mo2Zr
data_[Zr4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4270] _cell_length_b [5.4270] _cell_length_c [8.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrMo2] _chemical_formula_sum '[Zr4 Mo8]' _cell_volume [221.0615] _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 0.3333 0.6667 0.0603 1 Mo Mo1 6 0.1694 0.3387 0.7500 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
agm005443736
C2P
data_[P4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7017] _cell_length_b [9.9832] _cell_length_c [2.5799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PC2] _chemical_formula_sum '[P4 C8]' _cell_volume [172.6060] _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 [ P P0 4 0.0000 0.3735 0.0000 1 C C1 4 0.0000 0.0801 0.5000 1 C C2 2 0.0000 0.0000 0.0000 1 C C3 2 0.0000 0.5000 0.5000 1 ]
agm003861923
Be2SbZn
data_[Be2Zn1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8366] _cell_length_b [3.9576] _cell_length_c [5.8907] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Be2ZnSb] _chemical_formula_sum '[Be2 Zn1 Sb1]' _cell_volume [64.4600] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.1958 0.0000 0.8433 1 Zn Zn1 1 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 ]
agm005974188
Ac2Pt2Th
data_[Ac8Th4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.0045] _cell_length_b [11.6274] _cell_length_c [6.9874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ac2ThPt2] _chemical_formula_sum '[Ac8 Th4 Pt8]' _cell_volume [650.3259] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1325 0.1539 0.0000 1 Th Th1 4 0.0000 0.5000 0.2500 1 Pt Pt2 8 0.2473 0.1003 0.5000 1 ]
agm004323167
BeCuHg2
data_[Be1Cu1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.3033] _cell_length_b [4.1713] _cell_length_c [5.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeCuHg2] _chemical_formula_sum '[Be1 Cu1 Hg2]' _cell_volume [72.5256] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5132 0.0000 0.4618 1 Cu Cu1 1 0.4356 0.5000 0.2267 1 Hg Hg2 1 0.6313 0.5000 0.7204 1 Hg Hg3 1 0.9199 0.0000 0.0911 1 ]
agm004899602
BaO8RuZr2
data_[Ba2Zr4Ru2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0773] _cell_length_b [6.6152] _cell_length_c [7.2552] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaZr2RuO8] _chemical_formula_sum '[Ba2 Zr4 Ru2 O16]' _cell_volume [381.2568] _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 Zr Zr1 4 0.0485 0.5000 0.7300 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0054 0.2137 0.8107 1 O O4 4 0.1613 0.5000 0.5049 1 O O5 4 0.2340 0.0000 0.0588 1 ]
agm005171945
Be2Pd5PmZn
data_[Pm1Be2Zn1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4333] _cell_length_b [4.4333] _cell_length_c [7.0536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmBe2ZnPd5] _chemical_formula_sum '[Pm1 Be2 Zn1 Pd5]' _cell_volume [138.6316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.1617 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.2093 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
agm004523399
Ag3Al4HgY2
data_[Y2Al4Ag3Hg1] 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 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3051] _cell_length_b [4.3051] _cell_length_c [11.0866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Al4Ag3Hg] _chemical_formula_sum '[Y2 Al4 Ag3 Hg1]' _cell_volume [205.4817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.7530 1 Al Al1 2 0.0000 0.5000 0.3571 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Ag Ag4 2 0.0000 0.5000 0.1336 1 Ag Ag5 1 0.0000 0.0000 0.5000 1 Hg Hg6 1 0.5000 0.5000 0.5000 1 ]
agm005169608
AcP2PdPt5
data_[Ac1P2Pd1Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2555] _cell_length_b [4.2555] _cell_length_c [9.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcP2PdPt5] _chemical_formula_sum '[Ac1 P2 Pd1 Pt5]' _cell_volume [178.9356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 P P1 2 0.5000 0.5000 0.2671 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1725 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm2000089802
Au2Mg2Se3
data_[Mg4Au4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.0396] _cell_length_b [11.6272] _cell_length_c [18.7483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Mg2Au2Se3] _chemical_formula_sum '[Mg4 Au4 Se6]' _cell_volume [880.5908] _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 4 0.0000 0.3564 0.4787 1 Au Au1 4 0.0000 0.1716 0.5833 1 Se Se2 4 0.0000 0.1128 0.3921 1 Se Se3 2 0.0000 0.5000 0.5920 1 ]
agm001627212
CdHPdPt2
data_[Cd1H1Pd1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9293] _cell_length_b [3.9293] _cell_length_c [4.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdHPdPt2] _chemical_formula_sum '[Cd1 H1 Pd1 Pt2]' _cell_volume [69.4513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
agm002233059
FePYb
data_[Yb4Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8861] _cell_length_b [4.0443] _cell_length_c [6.4713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbFeP] _chemical_formula_sum '[Yb4 Fe4 P4]' _cell_volume [180.2250] _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 0.0111 0.7500 0.8286 1 Fe Fe1 4 0.1345 0.2500 0.5669 1 P P2 4 0.1912 0.7500 0.3882 1 ]
agm002457513
Cr3PtZr
data_[Zr1Cr3Pt1] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7517] _cell_length_b [4.7517] _cell_length_c [4.7517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrCr3Pt] _chemical_formula_sum '[Zr1 Cr3 Pt1]' _cell_volume [107.2893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
agm003616396
As2LaTb
data_[La3Tb3As6] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2604] _cell_length_b [4.2604] _cell_length_c [20.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTbAs2] _chemical_formula_sum '[La3 Tb3 As6]' _cell_volume [327.5370] _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 3 -0.0000 -0.0000 0.5000 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 As As2 6 0.0000 0.0000 0.2541 1 ]
agm001428909
BrCLa2Ta
data_[La2Ta1C1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6874] _cell_length_b [5.6874] _cell_length_c [4.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TaCBr] _chemical_formula_sum '[La2 Ta1 C1 Br1]' _cell_volume [132.5161] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
agm003301090
Ho2Ru2Zn15
data_[Ho6Zn45Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9581] _cell_length_b [8.9581] _cell_length_c [12.9705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2Zn15Ru2] _chemical_formula_sum '[Ho6 Zn45 Ru6]' _cell_volume [901.4030] _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 [ Ho Ho0 6 0.0000 0.0000 0.3306 1 Zn Zn1 18 0.0000 0.2868 0.0000 1 Zn Zn2 18 0.0012 0.5006 0.1490 1 Zn Zn3 9 0.0000 0.5000 0.5000 1 Ru Ru4 6 0.0000 0.0000 0.1014 1 ]
agm005180851
HPPdSm
data_[Sm1P1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2355] _cell_length_b [4.2355] _cell_length_c [3.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SmPHPd] _chemical_formula_sum '[Sm1 P1 H1 Pd1]' _cell_volume [60.6302] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.3333 0.6667 0.0000 1 P P1 1 0.6667 0.3333 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
agm003717811
DyPbSe3
data_[Dy4Pb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4137] _cell_length_b [5.6220] _cell_length_c [7.7394] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyPbSe3] _chemical_formula_sum '[Dy4 Pb4 Se12]' _cell_volume [649.8132] _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 0.1513 0.0000 0.8963 1 Pb Pb1 4 0.1434 0.5000 0.3372 1 Se Se2 4 0.0428 0.0000 0.1603 1 Se Se3 4 0.1624 0.5000 0.9542 1 Se Se4 4 0.1636 0.0000 0.5482 1 ]
oqmd-6163586
CoDyEr2Ni8
data_[Dy3Er6Co3Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9124] _cell_length_b [4.9124] _cell_length_c [24.2191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyEr2CoNi8] _chemical_formula_sum '[Dy3 Er6 Co3 Ni24]' _cell_volume [506.1400] _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 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1398 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 Ni Ni3 18 0.0008 0.5004 0.9175 1 Ni Ni4 6 0.0000 0.0000 0.3333 1 ]
agm004997442
DyHoLaTm2
data_[La4Dy4Ho4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.3780] _cell_length_b [11.4750] _cell_length_c [7.1969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaDyHoTm2] _chemical_formula_sum '[La4 Dy4 Ho4 Tm8]' _cell_volume [691.8895] _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 [ La La0 4 0.0000 0.2672 0.7500 1 Dy Dy1 4 0.0000 0.2823 0.2500 1 Ho Ho2 4 0.0000 0.0033 0.2500 1 Tm Tm3 8 0.1894 0.5000 0.0000 1 ]
agm001067147
AcCeHo
data_[Ac4Ce4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1158] _cell_length_b [15.6950] _cell_length_c [5.1499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcCeHo] _chemical_formula_sum '[Ac4 Ce4 Ho4]' _cell_volume [413.4951] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.4087 0.7500 1 Ce Ce1 4 0.0000 0.2508 0.2500 1 Ho Ho2 4 0.0000 0.0915 0.7500 1 ]
agm004550624
Ag2LaSm2Zn2
data_[La3Sm6Zn6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7056] _cell_length_b [4.7056] _cell_length_c [27.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaSm2(ZnAg)2] _chemical_formula_sum '[La3 Sm6 Zn6 Ag6]' _cell_volume [527.3935] _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 3 0.0000 0.0000 0.0000 1 Sm Sm1 6 0.0000 0.0000 0.1260 1 Zn Zn2 6 0.0000 0.0000 0.2571 1 Ag Ag3 6 0.0000 0.0000 0.4041 1 ]
agm005632666
Sc2Tb3Tm8
data_[Tb6Tm16Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5048] _cell_length_b [8.9849] _cell_length_c [6.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(Tm4Sc)2] _chemical_formula_sum '[Tb6 Tm16 Sc4]' _cell_volume [816.5761] _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 0.1723 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Tm Tm2 8 0.1198 0.3192 0.6900 1 Tm Tm3 4 0.0890 0.5000 0.2244 1 Tm Tm4 4 0.1915 0.0000 0.3968 1 Sc Sc5 4 0.2066 0.0000 0.9235 1 ]
agm004815080
I2Nd4SbSi
data_[Nd4Si1Sb1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7802] _cell_length_b [4.4080] _cell_length_c [8.0760] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2766] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4SiSbI2] _chemical_formula_sum '[Nd4 Si1 Sb1 I2]' _cell_volume [262.9919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2131 0.5000 0.1993 1 Nd Nd1 2 0.2417 0.0000 0.7949 1 Si Si2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
agm004019017
AgMnSi2
data_[Mn1Si2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7898] _cell_length_b [4.6278] _cell_length_c [4.3931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnSi2Ag] _chemical_formula_sum '[Mn1 Si2 Ag1]' _cell_volume [56.7183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.2387 1 Si Si1 1 0.0000 0.5000 0.7718 1 Si Si2 1 0.5000 0.0000 0.9993 1 Ag Ag3 1 0.0000 0.0000 0.4902 1 ]
agm001270970
HgMgNa
data_[Na1Mg1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.0348] _cell_length_b [5.0348] _cell_length_c [3.4544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaMgHg] _chemical_formula_sum '[Na1 Mg1 Hg1]' _cell_volume [75.8339] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.6667 0.3333 0.5000 1 Hg Hg2 1 0.3333 0.6667 0.5000 1 ]
agm002592747
HfNi3Sc
data_[Hf1Sc1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5652] _cell_length_b [4.5652] _cell_length_c [4.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfScNi3] _chemical_formula_sum '[Hf1 Sc1 Ni3]' _cell_volume [95.1442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 ]
agm005460726
MgRh4Si
data_[Mg4Si4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2545] _cell_length_b [7.2545] _cell_length_c [7.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgSiRh4] _chemical_formula_sum '[Mg4 Si4 Rh16]' _cell_volume [381.7855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Rh Rh2 16 0.1246 0.1246 0.6246 1 ]
agm006080240
CdHo12Ni5
data_[Ho24Cd2Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.3205] _cell_length_b [9.4711] _cell_length_c [9.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho12CdNi5] _chemical_formula_sum '[Ho24 Cd2 Ni10]' _cell_volume [867.8756] _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 8 0.0000 0.1899 0.2164 1 Ho Ho1 8 0.1948 0.5000 0.1771 1 Ho Ho2 8 0.2088 0.3183 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 Ni Ni4 4 0.0000 0.3623 0.0000 1 Ni Ni5 4 0.0000 0.5000 0.3769 1 Ni Ni6 2 0.0000 0.0000 0.0000 1 ]
agm004274712
K2LiSc
data_[K4Li2Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9882] _cell_length_b [3.4450] _cell_length_c [9.9457] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1404] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K2LiSc] _chemical_formula_sum '[K4 Li2 Sc2]' _cell_volume [341.7130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2594 0.5000 0.3119 1 K K1 2 0.4938 0.5000 0.9483 1 Li Li2 2 0.0086 0.5000 0.5573 1 Sc Sc3 2 0.2382 0.0000 0.6824 1 ]
agm002795823
BBiMg2
data_[Mg8Bi4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9680] _cell_length_b [7.9680] _cell_length_c [5.3995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2BiB] _chemical_formula_sum '[Mg8 Bi4 B4]' _cell_volume [342.8087] _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 0.1384 0.2500 0.6250 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
agm001259361
CeGeHo
data_[Ce1Ho1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7567] _cell_length_b [4.7567] _cell_length_c [4.1295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeHoGe] _chemical_formula_sum '[Ce1 Ho1 Ge1]' _cell_volume [80.9180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.9724 1 Ho Ho1 1 0.6667 0.3333 0.4422 1 Ge Ge2 1 0.3333 0.6667 0.5855 1 ]
agm005534485
Ag4Te3
data_[Ag24Te18] 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 [R-3] _cell_length_a [14.3622] _cell_length_b [14.3622] _cell_length_c [5.8703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ag4Te3] _chemical_formula_sum '[Ag24 Te18]' _cell_volume [1048.6662] _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 [ Ag Ag0 18 0.0014 0.4345 0.8031 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 Te Te3 18 0.0278 0.1958 0.7607 1 ]
agm002684930
HLa2Se
data_[La8H4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1474] _cell_length_b [7.1474] _cell_length_c [7.1474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2HSe] _chemical_formula_sum '[La8 H4 Se4]' _cell_volume [365.1220] _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 [ La La0 8 0.2500 0.2500 0.2500 1 H H1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
agm005118556
Mg2SmZn
data_[Sm4Mg8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1176] _cell_length_b [7.1176] _cell_length_c [7.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmMg2Zn] _chemical_formula_sum '[Sm4 Mg8 Zn4]' _cell_volume [360.5766] _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 [ Sm Sm0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
agm005888884
Ba2Bi3Mg
data_[Ba8Mg4Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5031] _cell_length_b [5.1415] _cell_length_c [20.7656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2MgBi3] _chemical_formula_sum '[Ba8 Mg4 Bi12]' _cell_volume [907.8444] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1400 0.2500 0.0811 1 Ba Ba1 4 0.1408 0.2500 0.2913 1 Mg Mg2 4 0.0558 0.7500 0.4394 1 Bi Bi3 4 0.0739 0.2500 0.8229 1 Bi Bi4 4 0.1567 0.2500 0.6798 1 Bi Bi5 4 0.2258 0.2500 0.4698 1 ]
agm004572834
F6H2PdTl2
data_[Tl6H6Pd3F18] 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 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4559] _cell_length_b [5.4559] _cell_length_c [18.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl2H2PdF6] _chemical_formula_sum '[Tl6 H6 Pd3 F18]' _cell_volume [475.0100] _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 [ Tl Tl0 6 0.0000 0.0000 0.2193 1 H H1 6 0.0000 0.0000 0.4025 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0420 0.5210 0.2609 1 ]
agm2000024110
BrLi
data_[Li6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.9843] _cell_length_b [13.3485] _cell_length_c [17.2278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiBr] _chemical_formula_sum '[Li6 Br6]' _cell_volume [1146.2055] _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 [ Li Li0 4 0.0000 0.1562 0.4858 1 Li Li1 2 0.0000 0.5000 0.5414 1 Br Br2 4 0.0000 0.3506 0.4526 1 Br Br3 2 0.0000 0.0000 0.5819 1 ]
agm001126065
CdCoTb2
data_[Tb2Cd1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4483] _cell_length_b [3.4483] _cell_length_c [7.6529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2CdCo] _chemical_formula_sum '[Tb2 Cd1 Co1]' _cell_volume [90.9962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2127 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.5000 0.5000 0.0000 1 ]
agm002892365
Mo2PbSi
data_[Si4Mo8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1301] _cell_length_b [4.1301] _cell_length_c [18.6942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiMo2Pb] _chemical_formula_sum '[Si4 Mo8 Pb4]' _cell_volume [318.8805] _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 [ Si Si0 4 0.0000 0.0000 0.5000 1 Mo Mo1 8 0.1697 0.2500 0.6250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm003519224
Ag8In2Sb
data_[In4Ag16Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3458] _cell_length_b [13.3463] _cell_length_c [5.1343] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1192] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2Ag8Sb] _chemical_formula_sum '[In4 Ag16 Sb2]' _cell_volume [455.7541] _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 4 0.0000 0.3050 0.0000 1 Ag Ag1 8 0.2116 0.1128 0.1794 1 Ag Ag2 4 0.0000 0.2172 0.5000 1 Ag Ag3 4 0.0781 0.5000 0.2928 1 Sb Sb4 2 0.0000 0.0000 0.5000 1 ]
agm002194444
Pt2TlZr
data_[Zr4Tl4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7208] _cell_length_b [6.7208] _cell_length_c [6.7208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrTlPt2] _chemical_formula_sum '[Zr4 Tl4 Pt8]' _cell_volume [303.5669] _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 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
agm001296236
PmPtYZn
data_[Pm4Y4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1540] _cell_length_b [7.1540] _cell_length_c [7.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmYZnPt] _chemical_formula_sum '[Pm4 Y4 Zn4 Pt4]' _cell_volume [366.1459] _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 Y Y1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
agm001097332
DyHoSc2
data_[Dy4Ho4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6315] _cell_length_b [7.6315] _cell_length_c [7.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyHoSc2] _chemical_formula_sum '[Dy4 Ho4 Sc8]' _cell_volume [444.4593] _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 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.2500 0.2500 0.2500 1 ]
agm001541558
AlBCl2Ir
data_[Al1B1Ir1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8402] _cell_length_b [4.8402] _cell_length_c [4.8583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlBIrCl2] _chemical_formula_sum '[Al1 B1 Ir1 Cl2]' _cell_volume [113.8193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 B B1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm002813292
Ba2CdHf
data_[Ba8Hf4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3003] _cell_length_b [9.3003] _cell_length_c [6.7311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2HfCd] _chemical_formula_sum '[Ba8 Hf4 Cd4]' _cell_volume [582.2054] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2400 0.2500 0.6250 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
oqmd-5939275
AuDyGe
data_[Dy4Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1607] _cell_length_b [4.2903] _cell_length_c [8.0806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyGeAu] _chemical_formula_sum '[Dy4 Ge4 Au4]' _cell_volume [248.2461] _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 0.0220 0.2500 0.8103 1 Ge Ge1 4 0.2450 0.7500 0.6162 1 Au Au2 4 0.1588 0.2500 0.4354 1 ]
agm004545458
CFe2P2Tb2
data_[Tb4Fe4P4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5020] _cell_length_b [3.7852] _cell_length_c [6.5950] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Fe2P2C] _chemical_formula_sum '[Tb4 Fe4 P4 C2]' _cell_volume [210.9880] _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 0.0612 0.5000 0.3053 1 Fe Fe1 4 0.1951 0.0000 0.0785 1 P P2 4 0.1802 0.0000 0.7241 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm002057732
AgCrTa
data_[Ta2Cr2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.0526] _cell_length_b [2.9677] _cell_length_c [2.7752] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1186] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaCrAg] _chemical_formula_sum '[Ta2 Cr2 Ag2]' _cell_volume [98.0114] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.1602 0.0000 0.0161 1 Cr Cr1 2 0.0134 0.5000 0.2506 1 Ag Ag2 2 0.3486 0.5000 0.6477 1 ]
agm001186109
Co4OsTi
data_[Ti4Co16Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6379] _cell_length_b [6.6379] _cell_length_c [6.6379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiCo4Os] _chemical_formula_sum '[Ti4 Co16 Os4]' _cell_volume [292.4805] _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 0.2500 0.2500 0.2500 1 Co Co1 16 0.1249 0.3751 0.8751 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
agm005878624
MnPd9Tl2
data_[Mn1Tl2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0310] _cell_length_b [4.0310] _cell_length_c [12.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTl2Pd9] _chemical_formula_sum '[Mn1 Tl2 Pd9]' _cell_volume [196.2602] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 2 0.0000 0.0000 0.3295 1 Pd Pd2 4 0.0000 0.5000 0.1555 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3267 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
agm005111516
MgPrSe2
data_[Pr3Mg3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0007] _cell_length_b [4.0007] _cell_length_c [21.2392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrMgSe2] _chemical_formula_sum '[Pr3 Mg3 Se6]' _cell_volume [294.3985] _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 [ Pr Pr0 3 0.0000 0.0000 0.5002 1 Mg Mg1 3 0.0000 0.0000 0.3321 1 Se Se2 3 0.0000 0.0000 0.7397 1 Se Se3 3 0.0000 0.0000 0.9285 1 ]
agm005199514
HoIrPaS
data_[Ho3Pa3Ir3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8838] _cell_length_b [3.8838] _cell_length_c [21.3253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoPaIrS] _chemical_formula_sum '[Ho3 Pa3 Ir3 S3]' _cell_volume [278.5659] _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 [ Ho Ho0 3 0.0000 0.0000 0.5826 1 Pa Pa1 3 0.0000 0.0000 0.7608 1 Ir Ir2 3 0.0000 0.0000 0.1656 1 S S3 3 0.0000 0.0000 0.3378 1 ]
agm003357516
Ge3H2Pm8
data_[Pm24Ge9H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8210] _cell_length_b [6.8210] _cell_length_c [25.1623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8Ge3H2] _chemical_formula_sum '[Pm24 Ge9 H6]' _cell_volume [1013.8546] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0090 0.5045 0.7680 1 Pm Pm1 6 0.0000 0.0000 0.3134 1 Ge Ge2 6 0.0000 0.0000 0.1982 1 Ge Ge3 3 0.0000 0.0000 0.0000 1 H H4 6 0.0000 0.0000 0.4002 1 ]
agm002798185
BaPb2Re
data_[Ba4Re4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1442] _cell_length_b [6.1442] _cell_length_c [16.9326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaRePb2] _chemical_formula_sum '[Ba4 Re4 Pb8]' _cell_volume [639.2254] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.0441 0.2500 0.1250 1 ]
agm005485528
Au4Se3
data_[Au8Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7349] _cell_length_b [3.7349] _cell_length_c [22.7469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Au4Se3] _chemical_formula_sum '[Au8 Se6]' _cell_volume [317.3161] _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 [ Au Au0 4 0.0000 0.0000 0.1783 1 Au Au1 4 0.0000 0.0000 0.4416 1 Se Se2 4 0.0000 0.0000 0.3301 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
agm006106622
Dy12Sm6Y
data_[Sm18Dy36Y3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.2273] _cell_length_b [13.2273] _cell_length_c [12.6413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm6Dy12Y] _chemical_formula_sum '[Sm18 Dy36 Y3]' _cell_volume [1915.4186] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0399 0.5200 0.6169 1 Dy Dy1 18 0.0000 0.2581 0.5000 1 Dy Dy2 18 0.0909 0.1819 0.2649 1 Y Y3 3 0.0000 0.0000 0.0000 1 ]
agm003539240
Ni9Pm2Pu
data_[Pm6Pu3Ni27] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9994] _cell_length_b [4.9994] _cell_length_c [24.6628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2PuNi9] _chemical_formula_sum '[Pm6 Pu3 Ni27]' _cell_volume [533.8415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1381 1 Pu Pu1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0007 0.5003 0.0806 1 Ni Ni3 6 0.0000 0.0000 0.3327 1 Ni Ni4 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-8174322
Ti6W7
data_[Ti18W21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1633] _cell_length_b [5.1633] _cell_length_c [27.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti6W7] _chemical_formula_sum '[Ti18 W21]' _cell_volume [628.5076] _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 [ Ti Ti0 18 0.0055 0.5028 0.4100 1 W W1 6 0.0000 0.0000 0.1670 1 W W2 6 0.0000 0.0000 0.3530 1 W W3 6 0.0000 0.0000 0.4536 1 W W4 3 0.0000 0.0000 0.0000 1 ]
agm005698066
Cd4In7Sr3
data_[Sr6Cd8In14] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0317] _cell_length_b [4.9242] _cell_length_c [11.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [128.6756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3Cd4In7] _chemical_formula_sum '[Sr6 Cd8 In14]' _cell_volume [785.4494] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1959 0.5000 0.1934 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.1447 0.0000 0.9183 1 Cd Cd3 4 0.1546 0.5000 0.5288 1 In In4 4 0.0009 0.5000 0.1915 1 In In5 4 0.1482 0.0000 0.3755 1 In In6 4 0.1573 0.5000 0.7867 1 In In7 2 0.0000 0.0000 0.0000 1 ]
agm001923289
ErGdNdZr
data_[Nd4Gd4Er4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8148] _cell_length_b [7.8148] _cell_length_c [7.8148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdGdErZr] _chemical_formula_sum '[Nd4 Gd4 Er4 Zr4]' _cell_volume [477.2640] _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 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Er Er2 4 0.0000 0.0000 0.0000 1 Zr Zr3 4 0.0000 0.0000 0.5000 1 ]
agm002271140
CaF8Na2Yb
data_[Na4Ca2Yb2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.9167] _cell_length_b [5.7659] _cell_length_c [11.4545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Na2CaYbF8] _chemical_formula_sum '[Na4 Ca2 Yb2 F16]' _cell_volume [324.7260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.2459 1 Na Na1 2 0.0000 0.5000 0.5040 1 Ca Ca2 2 0.0000 0.5000 0.9973 1 Yb Yb3 2 0.0000 0.0000 0.7524 1 F F4 8 0.2435 0.2463 0.8735 1 F F5 8 0.2470 0.2348 0.6268 1 ]
oqmd-6760563
In4PrRh2Tb
data_[Tb2Pr2In8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.9753] _cell_length_b [4.4453] _cell_length_c [10.2322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbPr(In2Rh)2] _chemical_formula_sum '[Tb2 Pr2 In8 Rh4]' _cell_volume [362.7564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.0000 0.4331 1 Pr Pr1 2 0.0000 0.0000 0.5667 1 In In2 4 0.2032 0.0000 0.8549 1 In In3 4 0.3034 0.0000 0.1455 1 Rh Rh4 2 0.0000 0.0000 0.2857 1 Rh Rh5 2 0.5000 0.0000 0.7136 1 ]
oqmd-9988061
Dy5Er2Rh2Te2
data_[Dy10Er4Te4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9053] _cell_length_b [15.7414] _cell_length_c [9.4983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy5Er2(TeRh)2] _chemical_formula_sum '[Dy10 Er4 Te4 Rh4]' _cell_volume [583.9058] _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 [ Dy Dy0 4 0.0000 0.1313 0.1064 1 Dy Dy1 4 0.0000 0.3527 0.2579 1 Dy Dy2 2 0.0000 0.0000 0.5234 1 Er Er3 4 0.0000 0.3169 0.8987 1 Te Te4 2 0.0000 0.0000 0.8597 1 Te Te5 2 0.0000 0.5000 0.7594 1 Rh Rh6 4 0.0000 0.2377 0.5927 1 ]
agm005720334
N2PrSi
data_[Pr2Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [5.7158] _cell_length_b [5.7158] _cell_length_c [4.4619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [PrSiN2] _chemical_formula_sum '[Pr2 Si2 N4]' _cell_volume [145.7682] _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 [ Pr Pr0 2 0.0000 0.5000 0.0000 1 Si Si1 2 0.5000 0.5000 0.2500 1 N N2 4 0.2738 0.4366 0.5000 1 ]
agm006062946
Ac2Pm4Th
data_[Ac6Pm12Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7514] _cell_length_b [3.7514] _cell_length_c [63.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Pm4Th] _chemical_formula_sum '[Ac6 Pm12 Th3]' _cell_volume [773.8148] _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 [ Ac Ac0 6 0.0000 0.0000 0.4281 1 Pm Pm1 6 0.0000 0.0000 0.1435 1 Pm Pm2 6 0.0000 0.0000 0.2889 1 Th Th3 3 0.0000 0.0000 0.0000 1 ]
agm006115907
CeTb6Tm12
data_[Tb18Ce3Tm36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.0878] _cell_length_b [13.0878] _cell_length_c [12.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb6CeTm12] _chemical_formula_sum '[Tb18 Ce3 Tm36]' _cell_volume [1823.3010] _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 18 0.0376 0.5188 0.6221 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Tm Tm2 18 0.0000 0.2568 0.5000 1 Tm Tm3 18 0.0907 0.9093 0.2605 1 ]
agm004815640
ErNa2Se4Y
data_[Na2Y1Er1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1528] _cell_length_b [4.1302] _cell_length_c [7.4050] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2YErSe4] _chemical_formula_sum '[Na2 Y1 Er1 Se4]' _cell_volume [207.1095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y2 1 0.0000 0.0000 0.0000 1 Er Er3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2452 0.5000 0.2292 1 Se Se5 2 0.2594 0.0000 0.7719 1 ]
agm004347541
CrRe2W
data_[Cr1Re2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7581] _cell_length_b [3.8520] _cell_length_c [5.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrRe2W] _chemical_formula_sum '[Cr1 Re2 W1]' _cell_volume [58.8369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Re Re1 2 0.0000 0.0000 0.2631 1 W W2 1 0.5000 0.5000 0.0000 1 ]
agm005723495
Hg6Li2Sc
data_[Li8Sc4Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.0383] _cell_length_b [10.8576] _cell_length_c [5.1766] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2ScHg6] _chemical_formula_sum '[Li8 Sc4 Hg24]' _cell_volume [779.0268] _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 0.1629 0.3747 0.0850 1 Sc Sc1 4 0.0000 0.1239 0.2500 1 Hg Hg2 8 0.0582 0.3762 0.5219 1 Hg Hg3 8 0.1133 0.1252 0.8045 1 Hg Hg4 8 0.2275 0.1254 0.3481 1 ]
oqmd-9934507
PdTe2Y6
data_[Y6Te2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4384] _cell_length_b [8.4384] _cell_length_c [3.9729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Y6Te2Pd] _chemical_formula_sum '[Y6 Te2 Pd1]' _cell_volume [244.9957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4020 0.0000 1 Y Y1 3 0.0000 0.7520 0.5000 1 Te Te2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
agm001027688
CuSbTm
data_[Tm4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8071] _cell_length_b [7.2770] _cell_length_c [7.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7747] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TmCuSb] _chemical_formula_sum '[Tm4 Cu4 Sb4]' _cell_volume [265.8191] _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 0.2070 0.7190 0.3634 1 Cu Cu1 4 0.2039 0.0792 0.5376 1 Sb Sb2 4 0.3331 0.0869 0.2048 1 ]
agm2000087751
AsFe3Te2
data_[Fe6Te4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.9525] _cell_length_b [6.0631] _cell_length_c [18.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Fe3Te2As] _chemical_formula_sum '[Fe6 Te4 As2]' _cell_volume [666.7508] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2852 0.2298 0.4840 1 Fe Fe1 2 0.0134 0.0000 0.4171 1 Te Te2 4 0.0381 0.2488 0.6009 1 As As3 2 0.0569 0.5000 0.4130 1 ]
oqmd-1998931
Fe3N
data_[Fe3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4849] _cell_length_b [3.4849] _cell_length_c [3.4849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3N] _chemical_formula_sum '[Fe3 N1]' _cell_volume [42.3210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.5000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 ]
agm001180886
In4NaRb
data_[Rb4Na4In16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0982] _cell_length_b [9.0982] _cell_length_c [9.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbNaIn4] _chemical_formula_sum '[Rb4 Na4 In16]' _cell_volume [753.1300] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.7500 1 Na Na1 4 0.0000 0.0000 0.0000 1 In In2 16 0.1253 0.1253 0.3747 1 ]
agm004497524
CeF12Rb2V3
data_[Rb6Ce3V9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.3715] _cell_length_b [12.3715] _cell_length_c [13.6124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2CeV3F12] _chemical_formula_sum '[Rb6 Ce3 V9 F36]' _cell_volume [1804.3002] _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 [ Rb Rb0 6 0.0000 0.0000 0.3089 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 V V2 9 0.0000 0.5000 0.5000 1 F F3 18 0.0810 0.5405 0.3739 1 F F4 18 0.0818 0.1636 0.8953 1 ]
agm004442099
MgReTe
data_[Mg2Re2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2422] _cell_length_b [3.2422] _cell_length_c [12.5622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [MgReTe] _chemical_formula_sum '[Mg2 Re2 Te2]' _cell_volume [132.0543] _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 0.0365 1 Re Re1 2 0.0000 0.0000 0.6738 1 Te Te2 2 0.0000 0.0000 0.2897 1 ]
agm002718827
GeIr2O
data_[Ge4Ir8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9078] _cell_length_b [5.9078] _cell_length_c [5.9078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeIr2O] _chemical_formula_sum '[Ge4 Ir8 O4]' _cell_volume [206.1995] _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 4 0.0000 0.0000 0.5000 1 Ir Ir1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm002913765
CCa2Pb2
data_[Ca4Pb4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4208] _cell_length_b [6.4208] _cell_length_c [8.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Pb2C] _chemical_formula_sum '[Ca4 Pb4 C2]' _cell_volume [330.2576] _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 0.0000 0.5000 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.2779 1 C C2 2 0.0000 0.0000 0.0000 1 ]
agm004811777
CNO2Pu4
data_[Pu4C1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0561] _cell_length_b [3.4951] _cell_length_c [6.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1753] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pu4CNO2] _chemical_formula_sum '[Pu4 C1 N1 O2]' _cell_volume [121.0945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2445 0.0000 0.7481 1 Pu Pu1 2 0.2514 0.5000 0.2520 1 C C2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.5000 0.5000 1 O O4 1 0.5000 0.0000 0.5000 1 O O5 1 0.5000 0.5000 0.0000 1 ]