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oqmd-4205607
CeHgTi
data_[Ce4Ti4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1246] _cell_length_b [7.1246] _cell_length_c [7.1246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTiHg] _chemical_formula_sum '[Ce4 Ti4 Hg4]' _cell_volume [361.6393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 ]
agm2000062910
IPZr
data_[Zr2P2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5866] _cell_length_b [21.5396] _cell_length_c [6.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [ZrPI] _chemical_formula_sum '[Zr2 P2 I2]' _cell_volume [496.8280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.5000 0.4563 0.5183 1 P P1 2 0.0000 0.4879 0.7939 1 I I2 2 0.0000 0.3482 0.4670 1 ]
agm004269333
AgPbW2
data_[Ag1Pb1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9037] _cell_length_b [4.8779] _cell_length_c [5.3498] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AgPbW2] _chemical_formula_sum '[Ag1 Pb1 W2]' _cell_volume [75.3633] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.0000 1 Pb Pb1 1 0.0000 0.5000 0.5000 1 W W2 2 0.1959 0.0000 0.2249 1 ]
agm003985907
ClLaTe
data_[La2Te2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0543] _cell_length_b [4.0543] _cell_length_c [10.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaTeCl] _chemical_formula_sum '[La2 Te2 Cl2]' _cell_volume [169.9117] _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 0.0000 0.3400 1 Te Te1 2 0.0000 0.0000 0.6761 1 Cl Cl2 2 0.0000 0.0000 0.9838 1 ]
agm005459974
PtSeZn4
data_[Zn16Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2600] _cell_length_b [7.2600] _cell_length_c [7.2600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zn4PtSe] _chemical_formula_sum '[Zn16 Pt4 Se4]' _cell_volume [382.6550] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 16 0.1248 0.1248 0.3752 1 Pt Pt1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9412484
NdScSn
data_[Nd2Sc2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5142] _cell_length_b [4.5142] _cell_length_c [8.2990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdScSn] _chemical_formula_sum '[Nd2 Sc2 Sn2]' _cell_volume [169.1170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.1506 1 Sc Sc1 2 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.7476 1 ]
agm002824906
Al2CsF
data_[Cs4Al8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.1705] _cell_length_b [5.1705] _cell_length_c [18.1618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CsAl2F] _chemical_formula_sum '[Cs4 Al8 F4]' _cell_volume [485.5438] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm005542169
MgNa2
data_[Na2Mg1] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.0853] _cell_length_b [4.2827] _cell_length_c [5.5069] _cell_angle_alpha [72.3282] _cell_angle_beta [85.7862] _cell_angle_gamma [85.0646] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na2Mg] _chemical_formula_sum '[Na2 Mg1]' _cell_volume [68.9883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1058 0.6609 0.6697 1 Mg Mg1 1 0.5000 0.0000 0.0000 1 ]
agm001818698
Ca12F5Ir3
data_[Ca96Ir24F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.6495] _cell_length_b [15.6495] _cell_length_c [15.6495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ca12Ir3F5] _chemical_formula_sum '[Ca96 Ir24 F40]' _cell_volume [3832.6898] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 96 0.0268 0.0600 0.6559 1 Ir Ir1 24 0.0000 0.2500 0.1250 1 F F2 24 0.0000 0.2500 0.3750 1 F F3 16 0.0000 0.0000 0.0000 1 ]
agm006023172
IO6Zn3
data_[Zn18I6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7803] _cell_length_b [8.7803] _cell_length_c [11.0745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zn3IO6] _chemical_formula_sum '[Zn18 I6 O36]' _cell_volume [739.3869] _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 [ Zn Zn0 18 0.0269 0.7816 0.7226 1 I I1 3 -0.0000 0.0000 0.5000 1 I I2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0168 0.8271 0.3744 1 O O4 18 0.0605 0.8599 0.9014 1 ]
agm001057428
MnNNb
data_[Mn6Nb6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [5.2472] _cell_length_b [5.2472] _cell_length_c [9.0283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [MnNbN] _chemical_formula_sum '[Mn6 Nb6 N6]' _cell_volume [215.2698] _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 [ Mn Mn0 6 0.0206 0.6583 0.2500 1 Nb Nb1 6 0.0000 0.3231 0.0000 1 N N2 4 0.3333 0.6667 0.1218 1 N N3 2 0.0000 0.0000 0.2500 1 ]
agm005947822
Al9Pm2Sr
data_[Sr3Pm6Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7327] _cell_length_b [5.7327] _cell_length_c [26.5246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrPm2Al9] _chemical_formula_sum '[Sr3 Pm6 Al27]' _cell_volume [754.9062] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Pm Pm1 6 0.0000 0.0000 0.1417 1 Al Al2 18 0.0084 0.5042 0.9162 1 Al Al3 6 0.0000 0.0000 0.3357 1 Al Al4 3 -0.0000 -0.0000 0.5000 1 ]
agm003971356
AuCr2Pt
data_[Cr2Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7185] _cell_length_b [2.7185] _cell_length_c [7.8236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2PtAu] _chemical_formula_sum '[Cr2 Pt1 Au1]' _cell_volume [57.8201] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.2401 1 Pt Pt1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm004638902
Cs3La2Se6Th
data_[Cs6La4Th2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6851] _cell_length_b [13.3090] _cell_length_c [8.7933] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3La2ThSe6] _chemical_formula_sum '[Cs6 La4 Th2 Se12]' _cell_volume [860.3611] _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 4 0.0000 0.1688 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 La La2 4 0.0000 0.3335 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2257 0.1618 0.1918 1 Se Se5 4 0.2409 0.5000 0.1926 1 ]
oqmd-2541355
AgAuCoPb
data_[Co4Ag4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6198] _cell_length_b [6.6198] _cell_length_c [6.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoAgPbAu] _chemical_formula_sum '[Co4 Ag4 Pb4 Au4]' _cell_volume [290.0970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm004618530
Cl3IrOs2Pr6
data_[Pr12Ir2Os4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1640] _cell_length_b [12.4164] _cell_length_c [7.9827] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4004] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6IrOs2Cl3] _chemical_formula_sum '[Pr12 Ir2 Os4 Cl6]' _cell_volume [677.5724] _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 8 0.2372 0.8311 0.2058 1 Pr Pr1 4 0.2307 0.5000 0.2059 1 Os Os2 4 0.0000 0.3336 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Cl Cl4 4 0.0000 0.1698 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
agm004096719
CrHgRu
data_[Cr4Hg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0135] _cell_length_b [6.0135] _cell_length_c [6.0135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrHgRu] _chemical_formula_sum '[Cr4 Hg4 Ru4]' _cell_volume [217.4618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm005889165
Dy3ErTh3
data_[Dy6Er2Th6] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4893] _cell_length_b [9.4893] _cell_length_c [5.7839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Dy3ErTh3] _chemical_formula_sum '[Dy6 Er2 Th6]' _cell_volume [451.0370] _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 6 0.0440 0.2392 0.7500 1 Er Er1 2 0.3333 0.6667 0.7500 1 Th Th2 6 0.1037 0.4862 0.2500 1 ]
agm001538566
MnNbOsTc2
data_[Mn1Nb1Tc2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3672] _cell_length_b [4.3672] _cell_length_c [4.4257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNbTc2Os] _chemical_formula_sum '[Mn1 Nb1 Tc2 Os1]' _cell_volume [84.4101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.5000 0.5000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
agm2000083557
Al2AsCl3
data_[Al4As2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [19.0590] _cell_length_b [3.7949] _cell_length_c [18.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Al2AsCl3] _chemical_formula_sum '[Al4 As2 Cl6]' _cell_volume [1371.6834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0993 0.5000 0.5163 1 Al Al1 2 0.4627 0.5000 0.4530 1 As As2 2 0.0284 0.5000 0.4115 1 Cl Cl3 2 0.0613 0.5000 0.6205 1 Cl Cl4 2 0.1725 0.0000 0.5095 1 Cl Cl5 2 0.3584 0.5000 0.4892 1 ]
agm002693594
LiMoTl2
data_[Li4Tl8Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9089] _cell_length_b [6.9089] _cell_length_c [6.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTl2Mo] _chemical_formula_sum '[Li4 Tl8 Mo4]' _cell_volume [329.7834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
agm004520746
AlCu4Si3Sr2
data_[Sr2Al1Cu4Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1731] _cell_length_b [4.1731] _cell_length_c [10.2614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2AlCu4Si3] _chemical_formula_sum '[Sr2 Al1 Cu4 Si3]' _cell_volume [178.7009] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7577 1 Al Al1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1218 1 Cu Cu3 2 0.0000 0.5000 0.3653 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Si Si5 1 0.0000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 ]
agm005981269
MnOs3Ti4
data_[Ti4Mn1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0653] _cell_length_b [3.0653] _cell_length_c [12.2732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti4MnOs3] _chemical_formula_sum '[Ti4 Mn1 Os3]' _cell_volume [115.3211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.1181 1 Ti Ti1 2 0.0000 0.0000 0.3725 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 Os Os3 2 0.5000 0.5000 0.2466 1 Os Os4 1 0.5000 0.5000 0.5000 1 ]
agm004460020
OPb
data_[Pb16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.3954] _cell_length_b [8.7775] _cell_length_c [9.9957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [PbO] _chemical_formula_sum '[Pb16 O16]' _cell_volume [648.8537] _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 [ Pb Pb0 16 0.0135 0.2500 0.7500 1 O O1 16 0.0000 0.1697 0.5000 1 ]
agm002682609
GeHRu2
data_[Ge4H4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8188] _cell_length_b [5.8188] _cell_length_c [5.8188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeHRu2] _chemical_formula_sum '[Ge4 H4 Ru8]' _cell_volume [197.0203] _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 Ru Ru1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm001908216
CrMnRuTi
data_[Ti4Mn4Cr4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0452] _cell_length_b [6.0452] _cell_length_c [6.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnCrRu] _chemical_formula_sum '[Ti4 Mn4 Cr4 Ru4]' _cell_volume [220.9158] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
oqmd-5269886
CaH2I2S7
data_[Ca4H8S28I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6651] _cell_length_b [9.6204] _cell_length_c [10.2674] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7453] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaH2S7I2] _chemical_formula_sum '[Ca4 H8 S28 I8]' _cell_volume [1399.8529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0455 0.7500 1 H H1 8 0.0027 0.4435 0.8505 1 S S2 8 0.0055 0.1060 0.4846 1 S S3 8 0.2036 0.0048 0.9284 1 S S4 8 0.2464 0.3335 0.9347 1 S S5 4 0.0000 0.3490 0.7500 1 I I6 8 0.1248 0.3057 0.2009 1 ]
agm002606855
AuReSr3
data_[Sr3Re1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6847] _cell_length_b [5.6847] _cell_length_c [5.6847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3ReAu] _chemical_formula_sum '[Sr3 Re1 Au1]' _cell_volume [183.7033] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm004098016
CrCuRh2
data_[Cr2Cu2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6929] _cell_length_b [3.6929] _cell_length_c [7.8273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CrCuRh2] _chemical_formula_sum '[Cr2 Cu2 Rh4]' _cell_volume [106.7418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.7500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
agm002695941
LiTaZr2
data_[Li4Zr8Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7853] _cell_length_b [6.7853] _cell_length_c [6.7853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiZr2Ta] _chemical_formula_sum '[Li4 Zr8 Ta4]' _cell_volume [312.3920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Zr Zr1 8 0.2500 0.2500 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.5000 1 ]
agm001929479
BiEu2O
data_[Eu6Bi3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7822] _cell_length_b [3.7822] _cell_length_c [23.6570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Eu2BiO] _chemical_formula_sum '[Eu6 Bi3 O3]' _cell_volume [293.0732] _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 [ Eu Eu0 6 0.0000 0.0000 0.2754 1 Bi Bi1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
agm004840777
N4Na2PuZr
data_[Na2Pu1Zr1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7389] _cell_length_b [3.4000] _cell_length_c [5.9892] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na2PuZrN4] _chemical_formula_sum '[Na2 Pu1 Zr1 N4]' _cell_volume [111.1315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pu Pu2 1 0.0000 0.0000 0.0000 1 Zr Zr3 1 0.5000 0.5000 0.0000 1 N N4 2 0.2243 0.5000 0.1909 1 N N5 2 0.2561 0.0000 0.8133 1 ]
oqmd-3320312
LiOTeTm
data_[Li4Tm4Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7724] _cell_length_b [7.3384] _cell_length_c [6.4197] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiTmTeO] _chemical_formula_sum '[Li4 Tm4 Te4 O4]' _cell_volume [313.9065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3690 0.2151 0.0452 1 Tm Tm1 4 0.0407 0.6211 0.7239 1 Te Te2 4 0.3256 0.5734 0.1707 1 O O3 4 0.0983 0.1553 0.1043 1 ]
oqmd-5583894
CeF6KRb2
data_[K1Rb2Ce1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4977] _cell_length_b [6.5019] _cell_length_c [6.5345] _cell_angle_alpha [61.3658] _cell_angle_beta [60.5934] _cell_angle_gamma [60.1091] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KRb2CeF6] _chemical_formula_sum '[K1 Rb2 Ce1 F6]' _cell_volume [198.1966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2454 0.2681 0.2323 1 K K1 1 0.5000 0.5000 0.5000 1 Ce Ce2 1 0.0000 0.0000 0.0000 1 F F3 2 0.1783 0.3015 0.8244 1 F F4 2 0.2227 0.8794 0.6485 1 F F5 2 0.3145 0.6975 0.1631 1 ]
agm005654567
Ga9Nd2Ru6
data_[Nd2Ga9Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5174] _cell_length_b [5.5174] _cell_length_c [12.0636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Nd2(Ga3Ru2)3] _chemical_formula_sum '[Nd2 Ga9 Ru6]' _cell_volume [318.0408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.3327 1 Ga Ga1 6 0.0000 0.5000 0.1625 1 Ga Ga2 3 0.0000 0.5000 0.5000 1 Ru Ru3 4 0.3333 0.6667 0.6713 1 Ru Ru4 2 0.3333 0.6667 0.0000 1 ]
agm006010919
Ag8Pd6Pt
data_[Ag8Pd6Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.5847] _cell_length_b [7.5847] _cell_length_c [5.5441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ag8Pd6Pt] _chemical_formula_sum '[Ag8 Pd6 Pt1]' _cell_volume [276.2108] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0123 0.3340 0.1143 1 Ag Ag1 2 0.3333 0.6667 0.7128 1 Pd Pd2 6 0.0346 0.6760 0.3887 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
agm002674353
Fe2HfLa
data_[La4Hf4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5919] _cell_length_b [6.5919] _cell_length_c [6.5919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaHfFe2] _chemical_formula_sum '[La4 Hf4 Fe8]' _cell_volume [286.4411] _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 0.0000 0.0000 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Fe Fe2 8 0.2500 0.2500 0.2500 1 ]
agm006115026
GaPb5Sn4
data_[Ga1Sn4Pb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1075] _cell_length_b [4.1075] _cell_length_c [17.3254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSn4Pb5] _chemical_formula_sum '[Ga1 Sn4 Pb5]' _cell_volume [292.3136] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.1952 1 Sn Sn2 2 0.0000 0.0000 0.3987 1 Pb Pb3 2 0.5000 0.5000 0.0965 1 Pb Pb4 2 0.5000 0.5000 0.2978 1 Pb Pb5 1 0.5000 0.5000 0.5000 1 ]
agm001468236
Fe2PdSeSr
data_[Sr1Fe2Pd1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6932] _cell_length_b [4.6932] _cell_length_c [5.9392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrFe2PdSe] _chemical_formula_sum '[Sr1 Fe2 Pd1 Se1]' _cell_volume [130.8190] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
agm005689506
PaRuY
data_[Y4Pa4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0132] _cell_length_b [6.0530] _cell_length_c [7.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6588] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [YPaRu] _chemical_formula_sum '[Y4 Pa4 Ru4]' _cell_volume [290.4489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.3508 0.1404 0.1362 1 Pa Pa1 4 0.0897 0.6571 0.1965 1 Ru Ru2 4 0.3202 0.6271 0.9839 1 ]
agm001619610
HLiPd2Te
data_[Li1Te1H1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1058] _cell_length_b [4.1058] _cell_length_c [4.1172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTeHPd2] _chemical_formula_sum '[Li1 Te1 H1 Pd2]' _cell_volume [69.4071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Te Te1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm001157058
CrPa2Pb
data_[Pa2Cr1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1947] _cell_length_b [3.1947] _cell_length_c [8.9144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2CrPb] _chemical_formula_sum '[Pa2 Cr1 Pb1]' _cell_volume [90.9834] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.3013 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
agm002096639
LiSeZn
data_[Li2Zn2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.0859] _cell_length_b [4.0926] _cell_length_c [4.5957] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiZnSe] _chemical_formula_sum '[Li2 Zn2 Se2]' _cell_volume [121.2234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.1687 0.0000 0.5798 1 Zn Zn1 2 0.1649 0.5000 0.1652 1 Se Se2 2 0.4213 0.5000 0.8560 1 ]
agm006023770
HgHo2S4
data_[Ho16Hg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2915] _cell_length_b [11.2915] _cell_length_c [11.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ho2HgS4] _chemical_formula_sum '[Ho16 Hg8 S32]' _cell_volume [1439.6383] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 16 0.1250 0.1250 0.6250 1 Hg Hg1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1165 0.1165 0.3835 1 ]
agm2000088734
FTaTe2
data_[Ta2Te4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.1488] _cell_length_b [7.2705] _cell_length_c [17.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TaTe2F] _chemical_formula_sum '[Ta2 Te4 F2]' _cell_volume [927.2198] _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 0.0859 0.5000 0.4981 1 Te Te1 4 0.3930 0.2809 0.5537 1 F F2 2 0.0651 0.5000 0.3945 1 ]
agm004689075
Ce3Li3MnSe8
data_[Li9Ce9Mn3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2048] _cell_length_b [8.2048] _cell_length_c [19.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Ce3MnSe8] _chemical_formula_sum '[Li9 Ce9 Mn3 Se24]' _cell_volume [1121.2022] _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 9 0.0000 0.5000 0.5000 1 Ce Ce1 9 0.0000 0.5000 0.0000 1 Mn Mn2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0213 0.5106 0.7474 1 Se Se4 6 0.0000 0.0000 0.2455 1 ]
oqmd-9754480
Al2CoEr
data_[Er4Al8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1563] _cell_length_b [18.2047] _cell_length_c [3.7891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ErAl2Co] _chemical_formula_sum '[Er4 Al8 Co4]' _cell_volume [286.7035] _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 0.0000 0.3608 0.5000 1 Al Al1 4 0.0000 0.2085 0.0000 1 Al Al2 2 0.0000 0.0000 0.5000 1 Al Al3 2 0.0000 0.5000 0.0000 1 Co Co4 4 0.0000 0.0766 0.0000 1 ]
agm004595733
C2N3STi6
data_[Ti12C4S2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5184] _cell_length_b [3.1078] _cell_length_c [6.3265] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti6C2SN3] _chemical_formula_sum '[Ti12 C4 S2 N6]' _cell_volume [258.7577] _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 0.0011 0.0000 0.2894 1 Ti Ti1 4 0.1689 0.5000 0.5779 1 Ti Ti2 4 0.1817 0.5000 0.1078 1 C C3 4 0.1677 0.0000 0.3343 1 S S4 2 0.0000 0.5000 0.0000 1 N N5 4 0.1664 0.0000 0.8331 1 N N6 2 0.0000 0.5000 0.5000 1 ]
agm001554465
BeN2NbRu
data_[Be1Nb1Ru1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6001] _cell_length_b [3.6001] _cell_length_c [4.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeNbRuN2] _chemical_formula_sum '[Be1 Nb1 Ru1 N2]' _cell_volume [57.2187] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm004738197
ErIn2La2Y
data_[La4Y2Er2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.1369] _cell_length_b [10.2410] _cell_length_c [6.9100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [La2YErIn2] _chemical_formula_sum '[La4 Y2 Er2 In4]' _cell_volume [363.5128] _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 0.1796 0.8106 1 La La1 2 0.5000 0.0590 0.5870 1 Y Y2 2 0.0000 0.4593 0.4564 1 Er Er3 2 0.5000 0.3098 0.1741 1 In In4 2 0.0000 0.1512 0.2985 1 In In5 2 0.5000 0.3872 0.7190 1 ]
agm002709655
AsBrNa2
data_[Na8As4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5011] _cell_length_b [7.5011] _cell_length_c [7.5011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2AsBr] _chemical_formula_sum '[Na8 As4 Br4]' _cell_volume [422.0558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm004850586
CeSe4SrY2
data_[Sr1Ce1Y2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2779] _cell_length_b [4.1682] _cell_length_c [7.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrCe(YSe2)2] _chemical_formula_sum '[Sr1 Ce1 Y2 Se4]' _cell_volume [208.9906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Y Y2 1 0.5000 0.0000 0.5000 1 Y Y3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.2630 0.0000 0.7523 1 Se Se5 2 0.2654 0.5000 0.2581 1 ]
agm001177318
KPd4Pr
data_[K4Pr4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8471] _cell_length_b [7.8471] _cell_length_c [7.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KPrPd4] _chemical_formula_sum '[K4 Pr4 Pd16]' _cell_volume [483.2096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Pd Pd2 16 0.1247 0.1247 0.6247 1 ]
agm003407367
CeIr2Ti2
data_[Ce2Ti4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2682] _cell_length_b [4.2682] _cell_length_c [10.8473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(TiIr)2] _chemical_formula_sum '[Ce2 Ti4 Ir4]' _cell_volume [197.6091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.5000 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.3777 1 ]
agm001646823
BeCuLaPt2
data_[La1Be1Cu1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5293] _cell_length_b [4.5293] _cell_length_c [4.2902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBeCuPt2] _chemical_formula_sum '[La1 Be1 Cu1 Pt2]' _cell_volume [88.0105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
agm005079358
GaNpO6Sm
data_[Sm2Np2Ga2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3278] _cell_length_b [5.3278] _cell_length_c [10.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SmNpGaO6] _chemical_formula_sum '[Sm2 Np2 Ga2 O12]' _cell_volume [251.2699] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Np Np1 2 0.3333 0.6667 0.7500 1 Ga Ga2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0075 0.3591 0.1400 1 ]
agm2000115694
Br5Ce3
data_[Ce3Br5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [6.8084] _cell_length_b [6.8084] _cell_length_c [19.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Ce3Br5] _chemical_formula_sum '[Ce3 Br5]' _cell_volume [784.7423] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.5015 1 Ce Ce1 1 0.0000 0.0000 0.4833 1 Br Br2 3 0.0000 0.3109 0.5958 1 Br Br3 2 0.3333 0.6667 0.3631 1 ]
oqmd-7124874
AsCaOYb
data_[Ca2Yb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5067] _cell_length_b [7.5609] _cell_length_c [6.8190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CaYbAsO] _chemical_formula_sum '[Ca2 Yb2 As2 O2]' _cell_volume [180.8011] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.3541 0.9094 1 Yb Yb1 2 0.5000 0.0156 0.6140 1 As As2 2 0.0000 0.2555 0.3554 1 O O3 2 0.5000 0.1888 0.8753 1 ]
agm004133035
In2KSr
data_[K1Sr1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9833] _cell_length_b [3.9833] _cell_length_c [9.8916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KSrIn2] _chemical_formula_sum '[K1 Sr1 In2]' _cell_volume [156.9438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.4424 1 Sr Sr1 1 0.5000 0.5000 0.8249 1 In In2 1 0.0000 0.0000 0.0350 1 In In3 1 0.5000 0.5000 0.1977 1 ]
agm005899432
Cs3NaRb12
data_[Cs3Rb12Na1] 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 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.2348] _cell_length_b [7.2348] _cell_length_c [27.8722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs3Rb12Na] _chemical_formula_sum '[Cs3 Rb12 Na1]' _cell_volume [1458.8941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2359 1 Cs Cs1 1 0.0000 0.0000 0.5000 1 Rb Rb2 4 0.0000 0.5000 0.1044 1 Rb Rb3 4 0.0000 0.5000 0.3681 1 Rb Rb4 2 0.5000 0.5000 0.2366 1 Rb Rb5 1 0.5000 0.5000 0.0000 1 Rb Rb6 1 0.5000 0.5000 0.5000 1 Na Na7 1 0.0000 0.0000 0.0000 1 ]
agm004507158
Ge4PdPt3Th2
data_[Th2Ge4Pd1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3928] _cell_length_b [4.3928] _cell_length_c [10.0273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2Ge4PdPt3] _chemical_formula_sum '[Th2 Ge4 Pd1 Pt3]' _cell_volume [193.4916] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.7457 1 Ge Ge1 2 0.0000 0.5000 0.3686 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ge Ge3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.1227 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm005469700
La2Re
data_[La4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7735] _cell_length_b [4.7735] _cell_length_c [8.0987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La2Re] _chemical_formula_sum '[La4 Re2]' _cell_volume [159.8160] _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 0.0000 0.0000 1 La La1 2 0.3333 0.6667 0.2500 1 Re Re2 2 0.3333 0.6667 0.7500 1 ]
agm001958162
AuEuGd2
data_[Eu3Gd6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Gd 1.2000 1.8000 1.0750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8729] _cell_length_b [3.8729] _cell_length_c [30.4039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuGd2Au] _chemical_formula_sum '[Eu3 Gd6 Au3]' _cell_volume [394.9337] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 6 0.0000 0.0000 0.2687 1 Eu Eu1 3 -0.0000 -0.0000 0.5000 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
oqmd-9954787
Ba3O6Os
data_[Ba6Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.0839] _cell_length_b [6.0839] _cell_length_c [9.0063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ba3OsO6] _chemical_formula_sum '[Ba6 Os2 O12]' _cell_volume [333.3585] _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 4 0.0000 0.5000 0.2500 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1400 0.7165 0.5000 1 O O4 4 0.0000 0.0000 0.2804 1 ]
agm004651289
Ce3Dy2Sb6Tm
data_[Ce6Dy4Tm2Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6855] _cell_length_b [13.3102] _cell_length_c [7.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5030] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Dy2TmSb6] _chemical_formula_sum '[Ce6 Dy4 Tm2 Sb12]' _cell_volume [740.0544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1675 0.5000 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.0000 0.3337 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Sb Sb4 8 0.2463 0.1658 0.2420 1 Sb Sb5 4 0.2497 0.5000 0.2430 1 ]
agm002824892
F2YZn
data_[Y4Zn4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4135] _cell_length_b [4.4135] _cell_length_c [14.6019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YZnF2] _chemical_formula_sum '[Y4 Zn4 F8]' _cell_volume [284.4340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 F F2 8 0.1406 0.2500 0.1250 1 ]
agm005921393
AlLi2Y2
data_[Li4Y4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9568] _cell_length_b [5.0079] _cell_length_c [9.5931] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4388] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Y2Al] _chemical_formula_sum '[Li4 Y4 Al2]' _cell_volume [237.9164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2302 0.5000 1 Y Y1 4 0.0169 0.5000 0.1976 1 Al Al2 2 0.0000 0.0000 0.0000 1 ]
agm002266688
Cu2GaYb2
data_[Yb4Ga2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2287] _cell_length_b [7.2287] _cell_length_c [3.7861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Yb2GaCu2] _chemical_formula_sum '[Yb4 Ga2 Cu4]' _cell_volume [197.8358] _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 [ Yb Yb0 4 0.1802 0.6802 0.5000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1212 0.3788 0.0000 1 ]
agm004992563
NPa2SSe
data_[Pa8Se4S4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2629] _cell_length_b [3.8180] _cell_length_c [9.7485] _cell_angle_alpha [90.0000] _cell_angle_beta [130.7147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa2SeSN] _chemical_formula_sum '[Pa8 Se4 S4 N4]' _cell_volume [402.3746] _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 [ Pa Pa0 4 0.1246 0.0000 0.9519 1 Pa Pa1 4 0.1534 0.0000 0.5981 1 Se Se2 4 0.1487 0.0000 0.2762 1 S S3 4 0.0276 0.5000 0.6706 1 N N4 4 0.2390 0.5000 0.0988 1 ]
agm003382219
Al4Hf4Zr3
data_[Hf8Zr6Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.1083] _cell_length_b [8.1083] _cell_length_c [8.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Hf4Zr3Al4] _chemical_formula_sum '[Hf8 Zr6 Al8]' _cell_volume [533.0692] _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 [ Hf Hf0 8 0.1267 0.1267 0.1267 1 Zr Zr1 6 0.0000 0.0000 0.5000 1 Al Al2 8 0.1911 0.8089 0.1911 1 ]
agm002826713
FKTl2
data_[K4Tl8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6645] _cell_length_b [5.6645] _cell_length_c [18.3109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KTl2F] _chemical_formula_sum '[K4 Tl8 F4]' _cell_volume [587.5352] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.0965 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm005011312
AcInOSr2
data_[Sr2Ac1In1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2311] _cell_length_b [5.2311] _cell_length_c [5.3197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2AcInO] _chemical_formula_sum '[Sr2 Ac1 In1 O1]' _cell_volume [145.5695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm001563772
Nb2ScTaZr
data_[Zr1Sc1Ta1Nb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6763] _cell_length_b [4.6763] _cell_length_c [4.9573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrScTaNb2] _chemical_formula_sum '[Zr1 Sc1 Ta1 Nb2]' _cell_volume [108.4038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 Nb Nb3 2 0.0000 0.5000 0.0000 1 ]
agm2000034145
I2Pt
data_[Pt2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5388] _cell_length_b [5.5388] _cell_length_c [20.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PtI2] _chemical_formula_sum '[Pt2 I4]' _cell_volume [622.8523] _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 [ Pt Pt0 1 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.5000 1 I I3 2 0.5000 0.5000 0.3694 1 ]
agm2000072181
As2EuTl
data_[Eu1Tl1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9796] _cell_length_b [4.9796] _cell_length_c [17.9899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [EuTlAs2] _chemical_formula_sum '[Eu1 Tl1 As2]' _cell_volume [446.0947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.5829 1 ]
agm004907646
Ag2Br8KSe
data_[K1Ag2Se1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5432] _cell_length_b [8.6582] _cell_length_c [6.9619] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2479] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAg2SeBr8] _chemical_formula_sum '[K1 Ag2 Se1 Br8]' _cell_volume [389.2850] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Ag Ag1 2 0.5000 0.2544 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 Br Br3 4 0.2240 0.2062 0.8611 1 Br Br4 2 0.2376 0.5000 0.4689 1 Br Br5 2 0.2673 0.0000 0.3446 1 ]
agm004831786
GaPTe2Tm4
data_[Tm4Ga1Te2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2289] _cell_length_b [4.0729] _cell_length_c [7.3905] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4GaTe2P] _chemical_formula_sum '[Tm4 Ga1 Te2 P1]' _cell_volume [206.5401] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.2362 0.5000 0.2124 1 Tm Tm1 2 0.2568 0.0000 0.7783 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Te Te3 1 0.0000 0.5000 0.5000 1 Te Te4 1 0.5000 0.0000 0.5000 1 P P5 1 0.0000 0.0000 0.0000 1 ]
agm004924622
Br6Cs2CuRh
data_[Cs4Cu2Rh2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3608] _cell_length_b [7.3608] _cell_length_c [10.9867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2CuRhBr6] _chemical_formula_sum '[Cs4 Cu2 Rh2 Br12]' _cell_volume [595.2775] _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 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Br Br3 8 0.2497 0.2497 0.5000 1 Br Br4 4 0.0000 0.0000 0.2674 1 ]
agm004789715
CdHg2PtSm4
data_[Sm12Cd3Hg6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2921] _cell_length_b [5.2921] _cell_length_c [25.7952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm4CdHg2Pt] _chemical_formula_sum '[Sm12 Cd3 Hg6 Pt3]' _cell_volume [625.6405] _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 0.1318 1 Sm Sm1 6 0.0000 0.0000 0.3851 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.2613 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
agm002290740
LuN2Na2
data_[Na2Lu1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Lu 1.2700 1.7500 1.0010 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4947] _cell_length_b [3.4947] _cell_length_c [8.6193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2LuN2] _chemical_formula_sum '[Na2 Lu1 N2]' _cell_volume [91.1657] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.7067 1 Lu Lu1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.1396 1 ]
agm004556538
Al2CDy2Tc2
data_[Dy4Al4Tc4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4275] _cell_length_b [3.4384] _cell_length_c [6.6352] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Al2Tc2C] _chemical_formula_sum '[Dy4 Al4 Tc4 C2]' _cell_volume [246.9997] _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 0.0056 0.5000 0.2605 1 Al Al1 4 0.1975 0.0000 0.6290 1 Tc Tc2 4 0.1810 0.0000 0.0852 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm002985149
AuK2Ni2
data_[K4Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5372] _cell_length_b [6.5372] _cell_length_c [5.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2Ni2Au] _chemical_formula_sum '[K4 Ni4 Au2]' _cell_volume [225.1834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1850 0.6850 0.5000 1 Ni Ni1 4 0.1238 0.3762 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm005201474
IPmPrRh
data_[Pm3Pr3Rh3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1709] _cell_length_b [4.1709] _cell_length_c [24.5958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmPrRhI] _chemical_formula_sum '[Pm3 Pr3 Rh3 I3]' _cell_volume [370.5547] _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 0.1698 1 Pm Pm1 3 0.0000 0.0000 0.9599 1 Rh Rh2 3 0.0000 0.0000 0.5663 1 I I3 3 0.0000 0.0000 0.3960 1 ]
agm003863148
InPbW2
data_[In2Pb2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3511] _cell_length_b [4.9324] _cell_length_c [9.4298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [InPbW2] _chemical_formula_sum '[In2 Pb2 W4]' _cell_volume [155.8662] _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 2 0.0000 0.5000 0.5000 1 Pb Pb1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2519 1 ]
oqmd-3770869
HoLaLi
data_[Li4La4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2274] _cell_length_b [7.2274] _cell_length_c [7.2274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaHo] _chemical_formula_sum '[Li4 La4 Ho4]' _cell_volume [377.5308] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.2500 1 Ho Ho2 4 0.2500 0.2500 0.7500 1 ]
agm001619648
CLa2MgTl
data_[La2Mg1Tl1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3174] _cell_length_b [5.3174] _cell_length_c [4.4936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2MgTlC] _chemical_formula_sum '[La2 Mg1 Tl1 C1]' _cell_volume [127.0524] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm001564585
BiCdMnPd2
data_[Mn1Cd1Bi1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9731] _cell_length_b [4.9731] _cell_length_c [4.9246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCdBiPd2] _chemical_formula_sum '[Mn1 Cd1 Bi1 Pd2]' _cell_volume [121.7926] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
agm001142944
Eu2HoLi
data_[Li1Eu2Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7981] _cell_length_b [3.7981] _cell_length_c [9.4268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiEu2Ho] _chemical_formula_sum '[Li1 Eu2 Ho1]' _cell_volume [135.9884] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Eu Eu1 2 0.0000 0.0000 0.2292 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 ]
agm002745214
BrPd2Ti
data_[Ti4Pd8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5414] _cell_length_b [6.5414] _cell_length_c [6.5414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiPd2Br] _chemical_formula_sum '[Ti4 Pd8 Br4]' _cell_volume [279.9109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm001845567
GeYZn
data_[Y2Zn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0034] _cell_length_b [4.0034] _cell_length_c [8.3328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YZnGe] _chemical_formula_sum '[Y2 Zn2 Ge2]' _cell_volume [133.5520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2807 1 Zn Zn1 2 0.0000 0.0000 0.9385 1 Ge Ge2 2 0.0000 0.0000 0.6308 1 ]
oqmd-6980801
PrPuTb
data_[Tb4Pr4Pu4] 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 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5278] _cell_length_b [7.5278] _cell_length_c [7.5278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPrPu] _chemical_formula_sum '[Tb4 Pr4 Pu4]' _cell_volume [426.5846] _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 [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 ]
agm004545790
Au2Bi2PdSb2
data_[Bi4Sb4Pd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0545] _cell_length_b [4.2442] _cell_length_c [7.3543] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Bi2Sb2PdAu2] _chemical_formula_sum '[Bi4 Sb4 Pd2 Au4]' _cell_volume [354.5294] _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 [ Bi Bi0 4 0.0117 0.5000 0.2723 1 Sb Sb1 4 0.2393 0.0000 0.2865 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 Au Au3 4 0.1685 0.0000 0.8335 1 ]
agm003825164
LaRhSe2
data_[La4Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0167] _cell_length_b [7.0167] _cell_length_c [7.0167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaRhSe2] _chemical_formula_sum '[La4 Rh4 Se8]' _cell_volume [345.4538] _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 0.0000 0.5000 1 Rh Rh1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.2500 1 ]
mp-1200445
H14NiO12P2
data_[Ni2P4H28O24] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3019] _cell_length_b [5.9628] _cell_length_c [12.9564] _cell_angle_alpha [90.0000] _cell_angle_beta [130.7381] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NiP2(H7O6)2] _chemical_formula_sum '[Ni2 P4 H28 O24]' _cell_volume [544.5092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 P P1 4 0.4591 0.6448 0.0292 1 H H2 4 0.1103 0.6626 0.3692 1 H H3 4 0.1170 0.1929 0.2278 1 H H4 4 0.1883 0.7266 0.2098 1 H H5 4 0.2239 0.6490 0.1108 1 H H6 4 0.2959 0.2235 0.5855 1 H H7 4 0.3448 0.0552 0.8945 1 H H8 4 0.3786 0.0896 0.1961 1 O O9 4 0.0074 0.1041 0.1533 1 O O10 4 0.1260 0.7059 0.1132 1 O O11 4 0.2773 0.1193 0.0978 1 O O12 4 0.3142 0.7102 0.4031 1 O O13 4 0.3470 0.2160 0.8700 1 O O14 4 0.4051 0.5545 0.1098 1 ]
agm005539492
NTl
data_[Tl4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9022] _cell_length_b [3.4006] _cell_length_c [12.4544] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlN] _chemical_formula_sum '[Tl4 N4]' _cell_volume [248.3157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2006 0.5000 0.1233 1 N N1 4 0.0172 0.5000 0.4570 1 ]
agm005911761
DyHgPm4
data_[Pm4Dy1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6656] _cell_length_b [3.6656] _cell_length_c [14.1617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm4DyHg] _chemical_formula_sum '[Pm4 Dy1 Hg1]' _cell_volume [190.2847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.3559 1 Pm Pm1 2 0.5000 0.5000 0.1762 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
agm005157967
CeCuNp2S5
data_[Ce4Np8Cu4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8069] _cell_length_b [16.3861] _cell_length_c [11.8572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CeNp2CuS5] _chemical_formula_sum '[Ce4 Np8 Cu4 S20]' _cell_volume [739.6682] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1811 0.0293 1 Np Np1 4 0.0000 0.1148 0.3494 1 Np Np2 4 0.0000 0.1152 0.6929 1 Cu Cu3 4 0.0000 0.4523 0.4192 1 S S4 4 0.0000 0.0112 0.0134 1 S S5 4 0.0000 0.3010 0.6980 1 S S6 4 0.0000 0.3185 0.3554 1 S S7 4 0.0000 0.3472 0.0198 1 S S8 4 0.0000 0.4911 0.7465 1 ]
agm004692084
ErK3Np3Se8
data_[K9Er3Np9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4033] _cell_length_b [8.4033] _cell_length_c [23.3122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3ErNp3Se8] _chemical_formula_sum '[K9 Er3 Np9 Se24]' _cell_volume [1425.6656] _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 [ K K0 9 0.0000 0.5000 0.0000 1 Er Er1 3 0.0000 0.0000 0.5000 1 Np Np2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0017 0.5008 0.2333 1 Se Se4 6 0.0000 0.0000 0.2345 1 ]
agm002570727
LaPV3
data_[La1V3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5788] _cell_length_b [4.5788] _cell_length_c [4.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaV3P] _chemical_formula_sum '[La1 V3 P1]' _cell_volume [95.9958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 V V1 3 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
agm001142948
Eu2LiTb
data_[Li1Tb1Eu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8182] _cell_length_b [3.8182] _cell_length_c [9.4003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTbEu2] _chemical_formula_sum '[Li1 Tb1 Eu2]' _cell_volume [137.0436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Tb Tb1 1 0.5000 0.5000 0.5000 1 Eu Eu2 2 0.0000 0.0000 0.2280 1 ]