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agm004300729
Ba2CaP
data_[Ba4Ca2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0215] _cell_length_b [5.7191] _cell_length_c [14.1464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2CaP] _chemical_formula_sum '[Ba4 Ca2 P2]' _cell_volume [325.3578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9174 1 Ba Ba1 2 0.0000 0.5000 0.7513 1 Ca Ca2 2 0.0000 0.0000 0.5920 1 P P3 2 0.0000 0.5000 0.2393 1 ]
agm001818025
Br12Cu5Te3
data_[Cu40Te24Br96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.6141] _cell_length_b [16.6141] _cell_length_c [16.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cu5(TeBr4)3] _chemical_formula_sum '[Cu40 Te24 Br96]' _cell_volume [4585.9348] _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 [ Cu Cu0 24 0.0000 0.2500 0.3750 1 Cu Cu1 16 0.0000 0.0000 0.0000 1 Te Te2 24 0.0000 0.2500 0.1250 1 Br Br3 96 0.0191 0.4619 0.1544 1 ]
agm002651902
AgCPd2
data_[Ag4Pd8C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1143] _cell_length_b [6.1143] _cell_length_c [6.1143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPd2C] _chemical_formula_sum '[Ag4 Pd8 C4]' _cell_volume [228.5861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
agm005404745
Br6Cs
data_[Cs2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.5752] _cell_length_b [8.5752] _cell_length_c [8.5752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [CsBr6] _chemical_formula_sum '[Cs2 Br12]' _cell_volume [630.5600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Br Br1 12 0.0000 0.2500 0.5000 1 ]
agm005929678
BaLa2Pd9
data_[Ba3La6Pd27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5410] _cell_length_b [5.5410] _cell_length_c [27.2231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaLa2Pd9] _chemical_formula_sum '[Ba3 La6 Pd27]' _cell_volume [723.8370] _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 [ Ba Ba0 3 0.0000 0.0000 0.0000 1 La La1 6 0.0000 0.0000 0.1377 1 Pd Pd2 18 0.0033 0.5016 0.9144 1 Pd Pd3 6 0.0000 0.0000 0.3329 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
agm005131400
AlGa2Pt5Y2
data_[Y4Al2Ga4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0054] _cell_length_b [10.0054] _cell_length_c [3.5645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2AlGa2Pt5] _chemical_formula_sum '[Y4 Al2 Ga4 Pt10]' _cell_volume [356.8326] _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 4 0.1754 0.3246 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1266 0.6266 0.0000 1 Pt Pt3 8 0.0490 0.8005 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
oqmd-2631693
FeMoNiSn
data_[Fe4Ni4Sn4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1286] _cell_length_b [6.1286] _cell_length_c [6.1286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeNiSnMo] _chemical_formula_sum '[Fe4 Ni4 Sn4 Mo4]' _cell_volume [230.1841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
agm005645955
AgClF
data_[Ag4Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3688] _cell_length_b [5.1677] _cell_length_c [7.9229] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AgClF] _chemical_formula_sum '[Ag4 Cl4 F4]' _cell_volume [245.4623] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2668 0.5417 0.7545 1 Cl Cl1 4 0.1042 0.2201 0.8968 1 F F2 4 0.4253 0.6678 0.1455 1 ]
agm2000018681
IrSe2
data_[Ir1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7146] _cell_length_b [3.7146] _cell_length_c [17.6190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [IrSe2] _chemical_formula_sum '[Ir1 Se2]' _cell_volume [210.5422] _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 [ Ir Ir0 1 0.0000 0.0000 0.5000 1 Se Se1 2 0.3333 0.6667 0.5743 1 ]
agm004137442
BeCa2Pb
data_[Ca4Be2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.8261] _cell_length_b [5.3193] _cell_length_c [8.7970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Ca2BePb] _chemical_formula_sum '[Ca4 Be2 Pb2]' _cell_volume [225.8339] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0677 1 Ca Ca1 2 0.0000 0.5000 0.7079 1 Be Be2 2 0.0000 0.5000 0.2837 1 Pb Pb3 2 0.0000 0.0000 0.4407 1 ]
agm001230599
AgPmY2
data_[Pm1Y2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5281] _cell_length_b [5.5281] _cell_length_c [3.6857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmY2Ag] _chemical_formula_sum '[Pm1 Y2 Ag1]' _cell_volume [112.6352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 ]
oqmd-9155553
CuNdTe3Tm
data_[Nd4Tm4Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1799] _cell_length_b [14.3513] _cell_length_c [11.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdTmCuTe3] _chemical_formula_sum '[Nd4 Tm4 Cu4 Te12]' _cell_volume [664.7121] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2659 0.7500 1 Tm Tm1 4 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.0000 0.0321 0.2500 1 Te Te3 8 0.0000 0.1465 0.0631 1 Te Te4 4 0.0000 0.4124 0.2500 1 ]
agm003954935
CdCu2Ta
data_[Ta1Cd1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8709] _cell_length_b [2.8709] _cell_length_c [7.5913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaCdCu2] _chemical_formula_sum '[Ta1 Cd1 Cu2]' _cell_volume [62.5695] _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 [ Ta Ta0 1 0.0000 0.0000 0.4663 1 Cd Cd1 1 0.5000 0.5000 0.7740 1 Cu Cu2 1 0.0000 0.0000 0.0321 1 Cu Cu3 1 0.5000 0.5000 0.2276 1 ]
agm001446525
CaMgReTl2
data_[Ca1Mg1Tl2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3799] _cell_length_b [5.3799] _cell_length_c [5.3991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaMgTl2Re] _chemical_formula_sum '[Ca1 Mg1 Tl2 Re1]' _cell_volume [156.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Re Re3 1 0.0000 0.0000 0.0000 1 ]
agm003813045
AuCr2Tl
data_[Tl2Cr4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5925] _cell_length_b [2.9585] _cell_length_c [5.5712] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlCr2Au] _chemical_formula_sum '[Tl2 Cr4 Au2]' _cell_volume [147.8501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Cr Cr1 4 0.2469 0.0000 0.3562 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
agm001193021
B5U
data_[U2B10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.0891] _cell_length_b [9.3725] _cell_length_c [4.2585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [UB5] _chemical_formula_sum '[U2 B10]' _cell_volume [123.2923] _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 [ U U0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.2234 0.5000 1 B B2 4 0.0000 0.2792 0.0000 1 B B3 2 0.0000 0.5000 0.5000 1 ]
agm001069404
AuLa2Te4
data_[La4Te8Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2998] _cell_length_b [5.2998] _cell_length_c [17.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2Te4Au] _chemical_formula_sum '[La4 Te8 Au2]' _cell_volume [478.5744] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3684 1 Te Te1 4 0.0000 0.0000 0.1849 1 Te Te2 4 0.0000 0.5000 0.0000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
agm003720385
Br3KTe
data_[K2Te2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1774] _cell_length_b [9.2985] _cell_length_c [9.3529] _cell_angle_alpha [103.9026] _cell_angle_beta [104.2512] _cell_angle_gamma [104.5235] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KTeBr3] _chemical_formula_sum '[K2 Te2 Br6]' _cell_volume [399.9835] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.4959 0.2805 0.7116 1 Te Te1 2 0.0779 0.8286 0.8285 1 Br Br2 2 0.0022 0.1363 0.8685 1 Br Br3 2 0.1493 0.5537 0.8275 1 Br Br4 2 0.1586 0.8348 0.5572 1 ]
agm003501227
Pr6SbSn2
data_[Pr6Sn2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.7025] _cell_length_b [8.7025] _cell_length_c [4.4613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pr6Sn2Sb] _chemical_formula_sum '[Pr6 Sn2 Sb1]' _cell_volume [292.6032] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.2671 0.0000 1 Pr Pr1 3 0.0000 0.5945 0.5000 1 Sn Sn2 2 0.3333 0.6667 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
oqmd-2012746
C2CoTm
data_[Tm2Co2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.4769] _cell_length_b [4.4907] _cell_length_c [5.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TmCoC2] _chemical_formula_sum '[Tm2 Co2 C4]' _cell_volume [92.8290] _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 [ Tm Tm0 2 0.5000 0.0000 0.0073 1 Co Co1 2 0.0000 0.0000 0.3896 1 C C2 4 0.0000 0.1534 0.7016 1 ]
agm004116276
Ag2LaY
data_[La4Y4Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2324] _cell_length_b [7.2324] _cell_length_c [7.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaYAg2] _chemical_formula_sum '[La4 Y4 Ag8]' _cell_volume [378.3151] _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 Y Y1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm002436341
C3PPb
data_[P1Pb1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8472] _cell_length_b [3.8472] _cell_length_c [3.8472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PPbC3] _chemical_formula_sum '[P1 Pb1 C3]' _cell_volume [56.9441] _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 [ P P0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 C C2 3 0.0000 0.0000 0.5000 1 ]
agm001183193
AcPt4Pu
data_[Ac4Pu4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8711] _cell_length_b [7.8711] _cell_length_c [7.8711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPuPt4] _chemical_formula_sum '[Ac4 Pu4 Pt16]' _cell_volume [487.6397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Pt Pt2 16 0.1257 0.1257 0.6257 1 ]
agm001832236
CdGdRh
data_[Gd2Cd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4911] _cell_length_b [3.4911] _cell_length_c [10.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdCdRh] _chemical_formula_sum '[Gd2 Cd2 Rh2]' _cell_volume [128.7645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.9293 1 Cd Cd1 2 0.0000 0.0000 0.6359 1 Rh Rh2 2 0.0000 0.0000 0.2848 1 ]
agm002007704
PmTaTm2
data_[Pm3Tm6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2616] _cell_length_b [3.2616] _cell_length_c [35.1523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmTm2Ta] _chemical_formula_sum '[Pm3 Tm6 Ta3]' _cell_volume [323.8439] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.5000 1 Tm Tm1 6 0.0000 0.0000 0.0829 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
agm001652380
AuLa2OTi
data_[La2Ti1Au1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2594] _cell_length_b [5.2594] _cell_length_c [4.0065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TiAuO] _chemical_formula_sum '[La2 Ti1 Au1 O1]' _cell_volume [110.8235] _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 Ti Ti1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm001497241
CoLa2VZn
data_[La2V1Zn1Co1] 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 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4966] _cell_length_b [5.4966] _cell_length_c [4.1768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2VZnCo] _chemical_formula_sum '[La2 V1 Zn1 Co1]' _cell_volume [126.1923] _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 V V1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
agm003946873
ClTcZn2
data_[Zn4Tc2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3834] _cell_length_b [7.9749] _cell_length_c [2.8938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Zn2TcCl] _chemical_formula_sum '[Zn4 Tc2 Cl2]' _cell_volume [124.2370] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
agm001482292
HfIrRhS2
data_[Hf1Ir1Rh1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5639] _cell_length_b [4.5639] _cell_length_c [4.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfIrRhS2] _chemical_formula_sum '[Hf1 Ir1 Rh1 S2]' _cell_volume [98.7812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
agm001832128
CdGdSc
data_[Gd2Sc2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5070] _cell_length_b [3.5070] _cell_length_c [12.7150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdScCd] _chemical_formula_sum '[Gd2 Sc2 Cd2]' _cell_volume [156.3858] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.2868 1 Sc Sc1 2 0.0000 0.0000 0.6023 1 Cd Cd2 2 0.0000 0.0000 0.9609 1 ]
agm001937731
AgCdCs2
data_[Cs6Cd3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1283] _cell_length_b [5.1283] _cell_length_c [36.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2CdAg] _chemical_formula_sum '[Cs6 Cd3 Ag3]' _cell_volume [828.5306] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.0929 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 ]
agm003392863
Ac2InLa2
data_[Ac4La4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1546] _cell_length_b [6.0028] _cell_length_c [6.8926] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2La2In] _chemical_formula_sum '[Ac4 La4 In2]' _cell_volume [373.2618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1054 0.5000 0.8195 1 Ac Ac1 4 0.1884 0.0000 0.5665 1 In In2 2 0.0000 0.0000 0.0000 1 ]
agm004484642
CF6Rb2Si
data_[Rb4Si2C2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.1460] _cell_length_b [6.1460] _cell_length_c [9.2963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2SiCF6] _chemical_formula_sum '[Rb4 Si2 C2 F12]' _cell_volume [351.1525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.0000 0.5000 1 F F3 8 0.1981 0.1981 0.0000 1 F F4 4 0.0000 0.0000 0.1848 1 ]
agm001047271
IrNdPm
data_[Pm4Nd4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9235] _cell_length_b [6.7942] _cell_length_c [12.6023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PmNdIr] _chemical_formula_sum '[Pm4 Nd4 Ir4]' _cell_volume [335.9445] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2400 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.2187 1 Ir Ir2 4 0.0000 0.5000 0.1217 1 ]
agm2000087843
FeGdSe3
data_[Gd2Fe2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.6325] _cell_length_b [5.4087] _cell_length_c [18.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [GdFeSe3] _chemical_formula_sum '[Gd2 Fe2 Se6]' _cell_volume [762.5599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0364 0.0000 0.4224 1 Fe Fe1 2 0.2285 0.0000 0.5704 1 Se Se2 4 0.4774 0.2506 0.5624 1 Se Se3 2 0.1799 0.5000 0.3824 1 ]
agm001216504
Hg2NaPr
data_[Na1Pr1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4588] _cell_length_b [5.4588] _cell_length_c [3.6841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaPrHg2] _chemical_formula_sum '[Na1 Pr1 Hg2]' _cell_volume [109.7814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Pr Pr1 1 0.5000 0.5000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 ]
oqmd-5592609
AlGdU
data_[Gd4U4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0202] _cell_length_b [7.0202] _cell_length_c [7.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdUAl] _chemical_formula_sum '[Gd4 U4 Al4]' _cell_volume [345.9715] _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 [ Gd Gd0 4 0.2500 0.2500 0.7500 1 U U1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.0000 1 ]
agm005066064
BiMoNaO5
data_[Na4Bi4Mo4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.5210] _cell_length_b [9.8830] _cell_length_c [8.2174] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4797] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaBiMoO5] _chemical_formula_sum '[Na4 Bi4 Mo4 O20]' _cell_volume [568.3831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3159 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.3273 0.2500 1 O O3 8 0.1222 0.2186 0.1485 1 O O4 8 0.1640 0.4354 0.4129 1 O O5 4 0.0000 0.0891 0.7500 1 ]
agm005027789
NdPm3TbTm
data_[Tb2Pm6Nd2Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0651] _cell_length_b [5.1234] _cell_length_c [10.2209] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5637] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbPm3NdTm] _chemical_formula_sum '[Tb2 Pm6 Nd2 Tm2]' _cell_volume [400.3657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.4999 0.7500 0.8745 1 Pm Pm1 2 0.1694 0.7500 0.0425 1 Pm Pm2 2 0.1697 0.2500 0.7916 1 Pm Pm3 2 0.1705 0.7500 0.5422 1 Nd Nd4 2 0.1698 0.2500 0.2929 1 Tm Tm5 2 0.4999 0.7500 0.3755 1 ]
agm003344524
Ga2In5K3
data_[K12In20Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.6739] _cell_length_b [14.7937] _cell_length_c [7.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K3In5Ga2] _chemical_formula_sum '[K12 In20 Ga8]' _cell_volume [1290.8109] _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 8 0.2451 0.3719 0.0000 1 K K1 4 0.0000 0.0000 0.2500 1 In In2 8 0.0000 0.2576 0.2500 1 In In3 8 0.1456 0.3812 0.5000 1 In In4 4 0.0000 0.5000 0.2500 1 Ga Ga5 8 0.1284 0.1623 0.0000 1 ]
oqmd-5514266
ClDySe
data_[Dy4Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7597] _cell_length_b [6.8727] _cell_length_c [7.0579] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [DySeCl] _chemical_formula_sum '[Dy4 Se4 Cl4]' _cell_volume [321.9272] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1981 0.5529 0.7975 1 Se Se1 4 0.0728 0.2401 0.0117 1 Cl Cl2 4 0.4367 0.6648 0.1583 1 ]
agm004539364
Ba2DyMg3Pb4
data_[Ba2Dy1Mg3Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.1495] _cell_length_b [5.1495] _cell_length_c [12.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2DyMg3Pb4] _chemical_formula_sum '[Ba2 Dy1 Mg3 Pb4]' _cell_volume [326.8484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7677 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.1247 1 Mg Mg3 1 0.0000 0.0000 0.5000 1 Pb Pb4 2 0.0000 0.5000 0.3603 1 Pb Pb5 1 0.0000 0.0000 0.0000 1 Pb Pb6 1 0.5000 0.5000 0.0000 1 ]
agm001847757
AcCuPd
data_[Ac2Cu2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6864] _cell_length_b [3.6864] _cell_length_c [9.9782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcCuPd] _chemical_formula_sum '[Ac2 Cu2 Pd2]' _cell_volume [135.5990] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.6151 1 Cu Cu1 2 0.0000 0.0000 0.3118 1 Pd Pd2 2 0.0000 0.0000 0.9231 1 ]
agm002123268
GaMnPPt
data_[Mn1Ga1P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1769] _cell_length_b [3.1769] _cell_length_c [5.7275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnGaPPt] _chemical_formula_sum '[Mn1 Ga1 P1 Pt1]' _cell_volume [57.8042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.7250 1 Ga Ga1 1 0.5000 0.5000 0.1790 1 P P2 1 0.0000 0.0000 0.8537 1 Pt Pt3 1 0.0000 0.0000 0.4165 1 ]
agm001404404
CaCeInPm
data_[Ca4Ce4Pm4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8984] _cell_length_b [7.8984] _cell_length_c [7.8984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCePmIn] _chemical_formula_sum '[Ca4 Ce4 Pm4 In4]' _cell_volume [492.7433] _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 0.2500 0.2500 0.7500 1 Ce Ce1 4 0.2500 0.2500 0.2500 1 Pm Pm2 4 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm001592042
AuCaNb2Sb
data_[Ca1Nb2Sb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7923] _cell_length_b [4.7923] _cell_length_c [5.3391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaNb2SbAu] _chemical_formula_sum '[Ca1 Nb2 Sb1 Au1]' _cell_volume [122.6151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
agm004014194
RhTl2Zn
data_[Tl4Zn2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3691] _cell_length_b [4.3691] _cell_length_c [8.2689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl2ZnRh] _chemical_formula_sum '[Tl4 Zn2 Rh2]' _cell_volume [157.8419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
agm003598837
HgIPm
data_[Pm4Hg4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6634] _cell_length_b [4.4276] _cell_length_c [12.7508] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmHgI] _chemical_formula_sum '[Pm4 Hg4 I4]' _cell_volume [432.5475] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0066 0.0000 0.6914 1 Hg Hg1 4 0.1648 0.5000 0.4446 1 I I2 4 0.1786 0.5000 0.8465 1 ]
agm004373645
Cr2TaZn
data_[Ta3Zn3Cr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8557] _cell_length_b [2.8557] _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 [TaZnCr2] _chemical_formula_sum '[Ta3 Zn3 Cr6]' _cell_volume [182.1717] _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 [ Ta Ta0 3 -0.0000 -0.0000 0.5000 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Cr Cr2 6 0.0000 0.0000 0.2508 1 ]
agm003769971
GePt6Sm
data_[Sm3Ge3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4239] _cell_length_b [5.4239] _cell_length_c [19.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmGePt6] _chemical_formula_sum '[Sm3 Ge3 Pt18]' _cell_volume [506.5725] _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 3 -0.0000 -0.0000 0.5000 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Pt Pt2 18 0.0074 0.5037 0.4278 1 ]
agm004858426
CuLiSc2Se4
data_[Li1Sc2Cu1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6889] _cell_length_b [3.8596] _cell_length_c [6.6935] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiSc2CuSe4] _chemical_formula_sum '[Li1 Sc2 Cu1 Se4]' _cell_volume [161.9174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.0000 0.5000 1 Sc Sc2 1 0.5000 0.5000 0.0000 1 Cu Cu3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2463 0.0000 0.7423 1 Se Se5 2 0.2530 0.5000 0.2489 1 ]
agm002525883
CsLaMn3
data_[Cs1La1Mn3] 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 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2725] _cell_length_b [5.2725] _cell_length_c [5.2725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsLaMn3] _chemical_formula_sum '[Cs1 La1 Mn3]' _cell_volume [146.5675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 La La1 1 0.5000 0.5000 0.5000 1 Mn Mn2 3 0.0000 0.0000 0.5000 1 ]
agm005613180
Er7Pm3Tb2
data_[Tb2Pm3Er7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0603] _cell_length_b [5.6146] _cell_length_c [12.1739] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2Pm3Er7] _chemical_formula_sum '[Tb2 Pm3 Er7]' _cell_volume [412.6143] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3612 0.5000 0.7102 1 Pm Pm1 2 0.0274 0.0000 0.6773 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Er Er3 2 0.0929 0.5000 0.1600 1 Er Er4 2 0.2264 0.5000 0.4400 1 Er Er5 2 0.4537 0.0000 0.1733 1 Er Er6 1 0.0000 0.0000 0.0000 1 ]
agm004198341
ScSiY
data_[Y2Sc2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2620] _cell_length_b [3.2620] _cell_length_c [12.7919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [YScSi] _chemical_formula_sum '[Y2 Sc2 Si2]' _cell_volume [136.1143] _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 0.3101 1 Sc Sc1 2 0.0000 0.0000 0.0292 1 Si Si2 2 0.0000 0.0000 0.6607 1 ]
agm002830906
AsGa2I
data_[Ga8As4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2714] _cell_length_b [7.2714] _cell_length_c [8.9769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ga2AsI] _chemical_formula_sum '[Ga8 As4 I4]' _cell_volume [474.6383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.1930 0.2500 0.6250 1 As As1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm002097767
CuMgTe
data_[Mg4Cu4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.4485] _cell_length_b [6.8815] _cell_length_c [4.3850] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [MgCuTe] _chemical_formula_sum '[Mg4 Cu4 Te4]' _cell_volume [273.5189] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0734 0.5000 1 Mg Mg1 2 0.0000 0.6402 0.0000 1 Cu Cu2 4 0.1430 0.9718 0.1031 1 Te Te3 4 0.2057 0.3465 0.2994 1 ]
oqmd-5106239
AuPaPu
data_[Pu4Pa4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6633] _cell_length_b [6.6633] _cell_length_c [6.6633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuPaAu] _chemical_formula_sum '[Pu4 Pa4 Au4]' _cell_volume [295.8512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm005721042
CeH2Se
data_[Ce2H4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8407] _cell_length_b [5.8244] _cell_length_c [4.8801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CeH2Se] _chemical_formula_sum '[Ce2 H4 Se2]' _cell_volume [109.1685] _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 0.3411 1 H H1 4 0.0000 0.3033 0.6193 1 Se Se2 2 0.0000 0.5000 0.1369 1 ]
agm004844720
ErHfP4Pu2
data_[Er1Pu2Hf1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7410] _cell_length_b [3.9066] _cell_length_c [6.7704] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5560] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ErPu2HfP4] _chemical_formula_sum '[Er1 Pu2 Hf1 P4]' _cell_volume [168.0112] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.5000 0.5000 1 Pu Pu1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Hf Hf3 1 0.0000 0.0000 0.0000 1 P P4 2 0.2377 0.5000 0.2385 1 P P5 2 0.2432 0.0000 0.7585 1 ]
agm005699489
SnTb6Tc2
data_[Tb24Tc8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5028] _cell_length_b [9.5970] _cell_length_c [10.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb6Tc2Sn] _chemical_formula_sum '[Tb24 Tc8 Sn4]' _cell_volume [959.4500] _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 8 0.0000 0.2071 0.2437 1 Tb Tb1 8 0.1868 0.5000 0.1667 1 Tb Tb2 8 0.2197 0.6866 0.5000 1 Tc Tc3 4 0.0000 0.3260 0.0000 1 Tc Tc4 4 0.0000 0.5000 0.3858 1 Sn Sn5 2 0.0000 0.0000 0.0000 1 Sn Sn6 2 0.0000 0.0000 0.5000 1 ]
agm2000085824
CaMnSe2
data_[Ca1Mn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3596] _cell_length_b [5.3596] _cell_length_c [15.6780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaMnSe2] _chemical_formula_sum '[Ca1 Mn1 Se2]' _cell_volume [450.3567] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5308 1 Mn Mn1 1 0.5000 0.5000 0.4876 1 Se Se2 2 0.0000 0.5000 0.4908 1 ]
agm003839592
HgP2Te
data_[Hg2Te2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7368] _cell_length_b [7.9088] _cell_length_c [7.4230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HgTeP2] _chemical_formula_sum '[Hg2 Te2 P4]' _cell_volume [219.3756] _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 [ Hg Hg0 2 0.0000 0.5000 0.0000 1 Te Te1 2 0.0000 0.5000 0.5000 1 P P2 4 0.0000 0.0000 0.2497 1 ]
agm004936294
AlCrLa2O6
data_[La4Al2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5059] _cell_length_b [5.4786] _cell_length_c [9.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La2AlCrO6] _chemical_formula_sum '[La4 Al2 Cr2 O12]' _cell_volume [233.8208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2448 0.0180 0.2495 1 Al Al1 2 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1871 0.2335 0.9646 1 O O4 4 0.2298 0.7239 0.9652 1 O O5 4 0.3101 0.0076 0.7440 1 ]
agm004879810
BaMo2O8Pr
data_[Ba1Pr1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0688] _cell_length_b [6.0688] _cell_length_c [7.7354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaPr(MoO4)2] _chemical_formula_sum '[Ba1 Pr1 Mo2 O8]' _cell_volume [246.7267] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.3333 0.6667 0.7831 1 O O3 6 0.1670 0.3339 0.7084 1 O O4 2 0.3333 0.6667 0.0135 1 ]
oqmd-6402118
HfHgSr
data_[Sr2Hf2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5591] _cell_length_b [3.5591] _cell_length_c [13.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrHfHg] _chemical_formula_sum '[Sr2 Hf2 Hg2]' _cell_volume [167.9331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.3390 1 Hf Hf1 2 0.0000 0.0000 0.6383 1 Hg Hg2 2 0.0000 0.0000 0.0227 1 ]
agm002536246
CoNSb3
data_[Co1Sb3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8242] _cell_length_b [4.8242] _cell_length_c [4.8242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoSb3N] _chemical_formula_sum '[Co1 Sb3 N1]' _cell_volume [112.2705] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
agm004455235
GaSi
data_[Ga8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.3197] _cell_length_b [11.3197] _cell_length_c [2.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [GaSi] _chemical_formula_sum '[Ga8 Si8]' _cell_volume [371.0938] _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 [ Ga Ga0 8 0.1051 0.2626 0.5000 1 Si Si1 8 0.1082 0.7404 0.5000 1 ]
agm003554667
Ba4Li3Mg
data_[Ba4Li3Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8937] _cell_length_b [5.4248] _cell_length_c [13.4864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba4Li3Mg] _chemical_formula_sum '[Ba4 Li3 Mg1]' _cell_volume [358.0308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.1441 1 Ba Ba1 1 0.0000 0.5000 0.8563 1 Ba Ba2 1 0.5000 0.0000 0.6440 1 Ba Ba3 1 0.5000 0.5000 0.3536 1 Li Li4 1 0.0000 0.0000 0.4379 1 Li Li5 1 0.0000 0.5000 0.5620 1 Li Li6 1 0.5000 0.0000 0.9390 1 Mg Mg7 1 0.5000 0.5000 0.0632 1 ]
agm006015989
Ir2OsTm4
data_[Tm12Ir6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7632] _cell_length_b [4.7632] _cell_length_c [23.1649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4Ir2Os] _chemical_formula_sum '[Tm12 Ir6 Os3]' _cell_volume [455.1626] _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 [ Tm Tm0 6 0.0000 0.0000 0.1250 1 Tm Tm1 6 0.0000 0.0000 0.3755 1 Ir Ir2 6 0.0000 0.0000 0.2500 1 Os Os3 3 0.0000 0.0000 0.0000 1 ]
agm003342235
Ge4Os3Th2
data_[Th8Ge16Os12] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.6158] _cell_length_b [9.8847] _cell_length_c [12.6361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Th2Ge4Os3] _chemical_formula_sum '[Th8 Ge16 Os12]' _cell_volume [701.4383] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.0000 0.3697 1 Ge Ge1 16 0.0000 0.1673 0.1557 1 Os Os2 8 0.2500 0.2500 0.0000 1 Os Os3 4 0.0000 0.0000 0.0000 1 ]
oqmd-9207889
AsC2PRu4
data_[As1P1Ru4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1782] _cell_length_b [3.1782] _cell_length_c [11.5721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AsP(Ru2C)2] _chemical_formula_sum '[As1 P1 Ru4 C2]' _cell_volume [101.2315] _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 [ As As0 1 0.0000 0.0000 0.0000 1 P P1 1 0.6667 0.3333 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.3545 1 Ru Ru3 2 0.6667 0.3333 0.1706 1 C C4 2 0.3333 0.6667 0.2483 1 ]
agm004304800
HgMo2W
data_[Hg3Mo6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8362] _cell_length_b [2.8362] _cell_length_c [29.7214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HgMo2W] _chemical_formula_sum '[Hg3 Mo6 W3]' _cell_volume [207.0550] _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 [ Hg Hg0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 6 0.0000 0.0000 0.2531 1 W W2 3 0.0000 0.0000 0.0000 1 ]
agm003303872
Hg3Pb2Tb2
data_[Tb8Hg12Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [9.2575] _cell_length_b [9.2575] _cell_length_c [9.2575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Tb2Hg3Pb2] _chemical_formula_sum '[Tb8 Hg12 Pb8]' _cell_volume [793.3744] _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 8 0.2289 0.2289 0.2289 1 Hg Hg1 12 0.0000 0.2500 0.9717 1 Pb Pb2 8 0.0714 0.4286 0.5714 1 ]
agm003653134
Bi5Pm4Sc
data_[Pm8Sc2Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5347] _cell_length_b [4.5347] _cell_length_c [31.8942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4ScBi5] _chemical_formula_sum '[Pm8 Sc2 Bi10]' _cell_volume [655.8648] _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 [ Pm Pm0 4 0.0000 0.0000 0.1980 1 Pm Pm1 4 0.0000 0.0000 0.4008 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.0956 1 Bi Bi4 4 0.0000 0.0000 0.2997 1 Bi Bi5 2 0.0000 0.0000 0.5000 1 ]
agm003793438
AgCr2K
data_[K4Cr8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3014] _cell_length_b [7.3014] _cell_length_c [7.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCr2Ag] _chemical_formula_sum '[K4 Cr8 Ag4]' _cell_volume [389.2485] _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 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
agm002347367
GeNaPt2
data_[Na2Ge2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1088] _cell_length_b [4.1088] _cell_length_c [7.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NaGePt2] _chemical_formula_sum '[Na2 Ge2 Pt4]' _cell_volume [126.9616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
agm003763149
Br6MnPb
data_[Mn3Pb3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.7845] _cell_length_b [6.7845] _cell_length_c [18.6853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MnPbBr6] _chemical_formula_sum '[Mn3 Pb3 Br18]' _cell_volume [744.8394] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Pb Pb1 3 -0.0000 0.0000 0.5000 1 Br Br2 18 0.0198 0.6337 0.5914 1 ]
agm004286570
Fe2HgOs
data_[Fe4Hg2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0978] _cell_length_b [2.7211] _cell_length_c [10.4494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Fe2HgOs] _chemical_formula_sum '[Fe4 Hg2 Os2]' _cell_volume [116.5179] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.8059 1 Fe Fe1 2 0.5000 0.0000 0.9261 1 Hg Hg2 2 0.0000 0.0000 0.5501 1 Os Os3 2 0.5000 0.0000 0.2174 1 ]
agm002507901
IrLi3Ti
data_[Li3Ti1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4511] _cell_length_b [4.4511] _cell_length_c [4.4511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3TiIr] _chemical_formula_sum '[Li3 Ti1 Ir1]' _cell_volume [88.1865] _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 3 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
agm004537469
Ac2As3PPd4
data_[Ac2As3P1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5263] _cell_length_b [4.5263] _cell_length_c [9.9622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2As3PPd4] _chemical_formula_sum '[Ac2 As3 P1 Pd4]' _cell_volume [204.0968] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.7471 1 As As1 2 0.0000 0.5000 0.1326 1 As As2 1 0.0000 0.0000 0.5000 1 P P3 1 0.5000 0.5000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.3903 1 Pd Pd5 1 0.0000 0.0000 0.0000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
agm2000138499
Br4LaPr
data_[La2Pr2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [14.1714] _cell_length_b [4.0872] _cell_length_c [19.1308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaPrBr4] _chemical_formula_sum '[La2 Pr2 Br8]' _cell_volume [1108.0791] _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 0.3511 0.2500 0.5043 1 Pr Pr1 2 0.1120 0.7500 0.5027 1 Br Br2 2 0.0418 0.2500 0.6056 1 Br Br3 2 0.1964 0.2500 0.4020 1 Br Br4 2 0.2804 0.7500 0.6080 1 Br Br5 2 0.4596 0.7500 0.4145 1 ]
agm001478309
FIn2PtZn
data_[Zn1In2Pt1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2558] _cell_length_b [5.2558] _cell_length_c [4.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnIn2PtF] _chemical_formula_sum '[Zn1 In2 Pt1 F1]' _cell_volume [123.6665] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm2000033595
Cu5Se3
data_[Cu20Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [4.4224] _cell_length_b [20.6411] _cell_length_c [17.0395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [Cu5Se3] _chemical_formula_sum '[Cu20 Se12]' _cell_volume [1555.4071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.1145 0.0914 0.3953 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.1196 0.7500 1 Cu Cu3 4 0.2500 0.0000 0.2870 1 Se Se4 8 0.1025 0.1366 0.6194 1 Se Se5 4 0.2500 0.0000 0.1339 1 ]
agm001268549
AcCFe
data_[Ac1Fe1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4860] _cell_length_b [3.4860] _cell_length_c [4.6672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcFeC] _chemical_formula_sum '[Ac1 Fe1 C1]' _cell_volume [49.1167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.6667 0.3333 0.0000 1 Fe Fe1 1 0.3333 0.6667 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 ]
agm003476349
Au2KZn5
data_[K2Zn10Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2907] _cell_length_b [7.2777] _cell_length_c [10.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KZn5Au2] _chemical_formula_sum '[K2 Zn10 Au4]' _cell_volume [327.9171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.0000 0.1842 0.3632 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2445 1 ]
agm004529503
CuP4Pd3Pr2
data_[Pr2Cu1P4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3015] _cell_length_b [4.3015] _cell_length_c [9.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2CuP4Pd3] _chemical_formula_sum '[Pr2 Cu1 P4 Pd3]' _cell_volume [177.1218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7530 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.3706 1 P P3 1 0.0000 0.0000 0.0000 1 P P4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.1161 1 Pd Pd6 1 0.0000 0.0000 0.5000 1 ]
agm003893496
Hg2MnPt
data_[Mn1Hg2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0337] _cell_length_b [4.0086] _cell_length_c [5.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnHg2Pt] _chemical_formula_sum '[Mn1 Hg2 Pt1]' _cell_volume [72.6077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.2482 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
agm003916506
AuCdP2
data_[Cd1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1703] _cell_length_b [3.1703] _cell_length_c [7.6724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdP2Au] _chemical_formula_sum '[Cd1 P2 Au1]' _cell_volume [77.1122] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.7377 1 P P1 1 0.0000 0.0000 0.1807 1 P P2 1 0.5000 0.5000 0.0818 1 Au Au3 1 0.0000 0.0000 0.4998 1 ]
agm002387441
CeO4Zn
data_[Ce2Zn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4920] _cell_length_b [4.1402] _cell_length_c [5.6344] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeZnO4] _chemical_formula_sum '[Ce2 Zn2 O8]' _cell_volume [146.2941] _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 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0955 0.5000 0.9463 1 O O3 4 0.1389 0.0000 0.3559 1 ]
agm004730076
Ho3Nd4S8Th
data_[Nd12Ho9Th3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9784] _cell_length_b [7.9784] _cell_length_c [19.7029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd4Ho3ThS8] _chemical_formula_sum '[Nd12 Ho9 Th3 S24]' _cell_volume [1086.1642] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 9 0.0000 0.5000 0.5000 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Ho Ho2 9 0.0000 0.5000 0.0000 1 Th Th3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0068 0.5034 0.2543 1 S S5 6 0.0000 0.0000 0.2560 1 ]
mp-758082
CoO24P6Sn2Ti3
data_[Ti9Co3Sn6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6580] _cell_length_b [8.6580] _cell_length_c [22.6372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti3CoSn2(PO4)6] _chemical_formula_sum '[Ti9 Co3 Sn6 P18 O72]' _cell_volume [1469.5538] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.3485 1 Ti Ti1 3 0.0000 0.0000 0.6479 1 Ti Ti2 3 0.0000 0.0000 0.8553 1 Co Co3 3 0.0000 0.0000 0.1500 1 Sn Sn4 3 0.0000 0.0000 0.0124 1 Sn Sn5 3 0.0000 0.0000 0.4974 1 P P6 9 0.0008 0.7110 0.2483 1 P P7 9 0.0492 0.3791 0.4168 1 O O8 9 0.0059 0.1876 0.6939 1 O O9 9 0.0249 0.8352 0.9108 1 O O10 9 0.0299 0.8168 0.1924 1 O O11 9 0.0314 0.1906 0.4124 1 O O12 9 0.1560 0.4702 0.4733 1 O O13 9 0.1573 0.6878 0.9719 1 O O14 9 0.1640 0.6837 0.2580 1 O O15 9 0.1652 0.4702 0.7516 1 ]
agm005731003
Br6NbTl
data_[Nb4Tl4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.6458] _cell_length_b [8.9529] _cell_length_c [11.2474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4563] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NbTlBr6] _chemical_formula_sum '[Nb4 Tl4 Br24]' _cell_volume [1172.6662] _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 [ Nb Nb0 4 0.2500 0.2500 0.5000 1 Tl Tl1 4 0.0000 0.0168 0.7500 1 Br Br2 8 0.0632 0.3363 0.5919 1 Br Br3 8 0.1658 0.2932 0.2932 1 Br Br4 8 0.1757 0.0207 0.9984 1 ]
agm004052489
Ca2InW
data_[Ca2In1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4490] _cell_length_b [4.4490] _cell_length_c [4.8133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2InW] _chemical_formula_sum '[Ca2 In1 W1]' _cell_volume [95.2744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 W W2 1 0.0000 0.0000 0.5000 1 ]
mp-771345
CLi3NiO7P
data_[Li6Ni2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.1006] _cell_length_b [6.4367] _cell_length_c [8.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6157] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Li3NiPCO7] _chemical_formula_sum '[Li6 Ni2 P2 C2 O14]' _cell_volume [271.4432] _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 0.0300 0.9865 0.5029 1 Li Li1 2 0.4224 0.2727 0.3250 1 Li Li2 2 0.4364 0.0981 0.9815 1 Ni Ni3 2 0.0579 0.7536 0.2284 1 P P4 2 0.0389 0.7544 0.8360 1 C C5 2 0.4745 0.2605 0.6410 1 O O6 2 0.0526 0.0643 0.2687 1 O O7 2 0.0838 0.4402 0.2646 1 O O8 2 0.0916 0.2376 0.9990 1 O O9 2 0.2288 0.2464 0.5943 1 O O10 2 0.3404 0.7773 0.8580 1 O O11 2 0.3481 0.7730 0.4670 1 O O12 2 0.4552 0.7600 0.2071 1 ]
oqmd-4967454
AgCsSe3Sm
data_[Cs4Sm4Ag4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2373] _cell_length_b [16.0454] _cell_length_c [11.1161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsSmAgSe3] _chemical_formula_sum '[Cs4 Sm4 Ag4 Se12]' _cell_volume [755.7811] _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 0.2454 0.2500 1 Sm Sm1 4 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0000 0.0399 0.7500 1 Se Se3 8 0.0000 0.1235 0.5472 1 Se Se4 4 0.0000 0.4388 0.7500 1 ]
agm001261167
AcHSi
data_[Ac1Si1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2124] _cell_length_b [4.2124] _cell_length_c [4.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcSiH] _chemical_formula_sum '[Ac1 Si1 H1]' _cell_volume [63.1572] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.3333 0.6667 0.2955 1 Si Si1 1 0.6667 0.3333 0.8241 1 H H2 1 0.0000 0.0000 0.8804 1 ]
agm005099948
Cl6HgPbSc
data_[Sc1Hg1Pb1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.0859] _cell_length_b [7.0859] _cell_length_c [6.3439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [ScHgPbCl6] _chemical_formula_sum '[Sc1 Hg1 Pb1 Cl6]' _cell_volume [275.8531] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.6667 0.3333 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.3797 0.0404 0.7296 1 ]
agm002325181
TlZnZr2
data_[Zr8Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9615] _cell_length_b [6.9615] _cell_length_c [6.9615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2TlZn] _chemical_formula_sum '[Zr8 Tl4 Zn4]' _cell_volume [337.3729] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
agm005869316
Nd4ScSm2
data_[Nd8Sm4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.2375] _cell_length_b [8.0728] _cell_length_c [9.5370] _cell_angle_alpha [89.6870] _cell_angle_beta [89.8282] _cell_angle_gamma [75.0313] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Nd4Sm2Sc] _chemical_formula_sum '[Nd8 Sm4 Sc2]' _cell_volume [463.9305] _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 1 0.1228 0.7375 0.0683 1 Nd Nd1 1 0.1242 0.2346 0.5737 1 Nd Nd2 1 0.4132 0.8685 0.3596 1 Nd Nd3 1 0.5517 0.9510 0.9983 1 Nd Nd4 1 0.7002 0.0238 0.6447 1 Nd Nd5 1 0.8351 0.5828 0.7847 1 Nd Nd6 1 0.8395 0.0938 0.2845 1 Nd Nd7 1 0.9836 0.6559 0.4298 1 Sm Sm8 1 0.2679 0.3043 0.2139 1 Sm Sm9 1 0.2682 0.8024 0.7143 1 Sm Sm10 1 0.4123 0.3729 0.8565 1 Sm Sm11 1 0.6958 0.5143 0.1429 1 Sc Sc12 1 0.5529 0.4454 0.4996 1 Sc Sc13 1 0.9825 0.1630 0.9293 1 ]
agm002642114
BCu2Na
data_[Na4Cu8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7569] _cell_length_b [5.7569] _cell_length_c [5.7569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaCu2B] _chemical_formula_sum '[Na4 Cu8 B4]' _cell_volume [190.7918] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]