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oqmd-9625871
Te5Tl2
data_[Tl4Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.2128] _cell_length_b [8.2128] _cell_length_c [7.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Tl2Te5] _chemical_formula_sum '[Tl4 Te10]' _cell_volume [508.8010] _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 Te Te1 8 0.1889 0.7002 0.5000 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
agm003912544
Ba2LaMo
data_[Ba2La1Mo1] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9582] _cell_length_b [4.9582] _cell_length_c [5.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LaMo] _chemical_formula_sum '[Ba2 La1 Mo1]' _cell_volume [142.6806] _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 0.0000 1 La La1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
agm004860793
AcCaDy2S4
data_[Ca1Ac1Dy2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0076] _cell_length_b [4.0086] _cell_length_c [7.0379] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaAc(DyS2)2] _chemical_formula_sum '[Ca1 Ac1 Dy2 S4]' _cell_volume [186.9699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.0000 0.5000 1 Ac Ac1 1 0.0000 0.5000 0.5000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Dy Dy3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2546 0.5000 0.2358 1 S S5 2 0.2678 0.0000 0.7709 1 ]
agm001470726
FeInN2P
data_[In1Fe1P1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9802] _cell_length_b [3.9802] _cell_length_c [5.4785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InFePN2] _chemical_formula_sum '[In1 Fe1 P1 N2]' _cell_volume [86.7922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm002274127
CsFePu
data_[Cs3Pu3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.4728] _cell_length_b [9.4728] _cell_length_c [3.3473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CsPuFe] _chemical_formula_sum '[Cs3 Pu3 Fe3]' _cell_volume [260.1256] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.7225 0.0000 1 Pu Pu1 3 0.0000 0.4047 0.5000 1 Fe Fe2 2 0.3333 0.6667 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
agm004356492
BrKLi
data_[K1Li1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1647] _cell_length_b [4.1647] _cell_length_c [7.1444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [KLiBr] _chemical_formula_sum '[K1 Li1 Br1]' _cell_volume [107.3137] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.3333 0.6667 0.2873 1 Li Li1 1 0.6667 0.3333 0.7745 1 Br Br2 1 0.0000 0.0000 0.9382 1 ]
agm004888628
Au2O8PaSm
data_[Sm2Pa2Au4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.1728] _cell_length_b [7.1728] _cell_length_c [7.2045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmPa(AuO4)2] _chemical_formula_sum '[Sm2 Pa2 Au4 O16]' _cell_volume [370.6634] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.7500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1690 0.7193 1 O O5 8 0.0000 0.3092 0.0296 1 ]
agm002570152
Cl3PY
data_[Y1P1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3383] _cell_length_b [5.3383] _cell_length_c [5.3383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YPCl3] _chemical_formula_sum '[Y1 P1 Cl3]' _cell_volume [152.1312] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
agm003542002
Nd3Pd3Pm
data_[Pm4Nd12Pd12] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5664] _cell_length_b [10.7457] _cell_length_c [7.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3690] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm(NdPd)3] _chemical_formula_sum '[Pm4 Nd12 Pd12]' _cell_volume [747.3917] _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 0.2413 0.5000 0.8762 1 Nd Nd1 4 0.0000 0.1771 0.5000 1 Nd Nd2 4 0.0000 0.2512 0.0000 1 Nd Nd3 4 0.1555 0.5000 0.3723 1 Pd Pd4 8 0.2411 0.2549 0.7212 1 Pd Pd5 4 0.0629 0.0000 0.8101 1 ]
agm004927292
Cs2F6MnSn
data_[Cs2Mn1Sn1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6314] _cell_length_b [4.6314] _cell_length_c [9.1719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2MnSnF6] _chemical_formula_sum '[Cs2 Mn1 Sn1 F6]' _cell_volume [196.7381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.2667 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 F F4 2 0.0000 0.5000 0.5000 1 F F5 2 0.5000 0.5000 0.2729 1 ]
agm005617515
Cs2Hg3Rb8
data_[Cs4Rb16Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.8140] _cell_length_b [25.3249] _cell_length_c [6.2648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cs2Rb8Hg3] _chemical_formula_sum '[Cs4 Rb16 Hg6]' _cell_volume [2032.9952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2483 0.5000 1 Rb Rb1 8 0.2480 0.0884 0.5000 1 Rb Rb2 4 0.0000 0.0863 0.0000 1 Rb Rb3 4 0.0000 0.4142 0.0000 1 Hg Hg4 4 0.2492 0.0000 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
agm004503087
Ac2Al12Co3Li
data_[Li3Ac6Al36Co9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6715] _cell_length_b [8.6715] _cell_length_c [18.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAc2(Al4Co)3] _chemical_formula_sum '[Li3 Ac6 Al36 Co9]' _cell_volume [1233.4037] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Ac Ac1 6 0.0000 0.0000 0.4013 1 Al Al2 18 0.0054 0.5027 0.6200 1 Al Al3 18 0.1054 0.5527 0.8305 1 Co Co4 9 0.0000 0.5000 0.5000 1 ]
agm004565430
Br2Cl4Cs2Mo
data_[Cs4Mo2Br4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6679] _cell_length_b [7.6679] _cell_length_c [10.5919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Mo(BrCl2)2] _chemical_formula_sum '[Cs4 Mo2 Br4 Cl8]' _cell_volume [622.7630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.2429 1 Cl Cl3 8 0.2215 0.2215 0.0000 1 ]
agm001914229
AcGdInY
data_[Ac4Gd4Y4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0187] _cell_length_b [8.0187] _cell_length_c [8.0187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcGdYIn] _chemical_formula_sum '[Ac4 Gd4 Y4 In4]' _cell_volume [515.5991] _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 Gd Gd1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
agm001463017
BeKRh2Sn
data_[K1Be1Sn1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7631] _cell_length_b [4.7631] _cell_length_c [5.4968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBeSnRh2] _chemical_formula_sum '[K1 Be1 Sn1 Rh2]' _cell_volume [124.7046] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm004330966
AlBe2Sc
data_[Sc2Be4Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7680] _cell_length_b [3.1369] _cell_length_c [9.5181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScBe2Al] _chemical_formula_sum '[Sc2 Be4 Al2]' _cell_volume [112.5013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.9104 1 Be Be1 2 0.0000 0.0000 0.1859 1 Be Be2 2 0.5000 0.0000 0.3026 1 Al Al3 2 0.5000 0.0000 0.6038 1 ]
agm005639072
Ba2Pb3Tl4
data_[Ba4Tl8Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5773] _cell_length_b [5.3683] _cell_length_c [11.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Tl4Pb3] _chemical_formula_sum '[Ba4 Tl8 Pb6]' _cell_volume [614.2313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1682 0.5000 0.2248 1 Tl Tl1 4 0.0130 0.0000 0.3527 1 Tl Tl2 4 0.1677 0.5000 0.8955 1 Pb Pb3 4 0.1565 0.5000 0.5612 1 Pb Pb4 2 0.0000 0.0000 0.0000 1 ]
agm003939972
LaMg2Zn
data_[La2Mg4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4822] _cell_length_b [9.7808] _cell_length_c [3.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaMg2Zn] _chemical_formula_sum '[La2 Mg4 Zn2]' _cell_volume [211.5956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.0000 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 ]
agm005810268
Ag7CaF12
data_[Ca2Ag14F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.5403] _cell_length_b [8.5403] _cell_length_c [8.5403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CaAg7F12] _chemical_formula_sum '[Ca2 Ag14 F24]' _cell_volume [622.9034] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Ag Ag2 6 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.1644 0.2763 1 ]
agm006018617
Ce4Rh12Tl
data_[Ce8Tl2Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.4824] _cell_length_b [8.4824] _cell_length_c [8.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ce4TlRh12] _chemical_formula_sum '[Ce8 Tl2 Rh24]' _cell_volume [610.3180] _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 8 0.2500 0.2500 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Rh Rh2 12 0.0000 0.0000 0.3085 1 Rh Rh3 12 0.0000 0.2500 0.5000 1 ]
oqmd-8724002
CuErEuS3
data_[Eu4Er4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1721] _cell_length_b [3.8633] _cell_length_c [7.8496] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [EuErCuS3] _chemical_formula_sum '[Eu4 Er4 Cu4 S12]' _cell_volume [506.4991] _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 [ Eu Eu0 4 0.1280 0.0000 0.0691 1 Er Er1 4 0.1633 0.0000 0.5850 1 Cu Cu2 4 0.0350 0.5000 0.7165 1 S S3 4 0.1738 0.5000 0.3520 1 S S4 4 0.1747 0.5000 0.8270 1 S S5 2 0.0000 0.0000 0.5000 1 S S6 2 0.0000 0.5000 0.0000 1 ]
agm002409187
BIr3Ta
data_[Ta1B1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7966] _cell_length_b [4.7966] _cell_length_c [4.7966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaBIr3] _chemical_formula_sum '[Ta1 B1 Ir3]' _cell_volume [110.3580] _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 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
agm004009890
InSi2Te
data_[In1Si2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7572] _cell_length_b [4.4526] _cell_length_c [5.3927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [InSi2Te] _chemical_formula_sum '[In1 Si2 Te1]' _cell_volume [90.2174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.0000 0.5000 1 Te Te3 1 0.5000 0.5000 0.0000 1 ]
agm005983972
Br8PtSr2
data_[Sr4Pt2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0213] _cell_length_b [6.7389] _cell_length_c [7.3132] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2PtBr8] _chemical_formula_sum '[Sr4 Pt2 Br16]' _cell_volume [789.3999] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1375 0.0000 0.5380 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0161 0.2477 0.2521 1 Br Br3 4 0.1560 0.0000 0.9640 1 Br Br4 4 0.1826 0.5000 0.5463 1 ]
agm003285825
Ag2Al13
data_[Al13Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9563] _cell_length_b [6.3669] _cell_length_c [8.6091] _cell_angle_alpha [101.5839] _cell_angle_beta [106.7076] _cell_angle_gamma [95.8177] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al13Ag2] _chemical_formula_sum '[Al13 Ag2]' _cell_volume [251.2070] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0049 0.0008 0.3340 1 Al Al1 2 0.1998 0.3975 0.2649 1 Al Al2 2 0.2005 0.3997 0.6007 1 Al Al3 2 0.2014 0.3993 0.9326 1 Al Al4 2 0.3975 0.8001 0.8668 1 Al Al5 2 0.4025 0.7981 0.2014 1 Al Al6 1 0.0000 0.0000 0.0000 1 Ag Ag7 2 0.3924 0.7959 0.5342 1 ]
agm004488416
Au4Ca3Ga2In2
data_[Ca3In2Ga2Au4] 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 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6651] _cell_length_b [4.6651] _cell_length_c [13.6972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3In2(GaAu2)2] _chemical_formula_sum '[Ca3 In2 Ga2 Au4]' _cell_volume [258.1523] _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 0.0000 0.2627 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 In In2 2 0.3333 0.6667 0.5702 1 Ga Ga3 2 0.3333 0.6667 0.1425 1 Au Au4 2 0.3333 0.6667 0.3623 1 Au Au5 2 0.3333 0.6667 0.8707 1 ]
oqmd-8143708
In2PdRh
data_[In8Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4408] _cell_length_b [10.5328] _cell_length_c [7.6259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [In2PdRh] _chemical_formula_sum '[In8 Pd4 Rh4]' _cell_volume [276.3739] _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 [ In In0 8 0.0000 0.3758 0.5456 1 Pd Pd1 4 0.0000 0.2503 0.2500 1 Rh Rh2 4 0.0000 0.0305 0.7500 1 ]
oqmd-4956738
Au2CuV
data_[V4Cu4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3433] _cell_length_b [6.3433] _cell_length_c [6.3433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VCuAu2] _chemical_formula_sum '[V4 Cu4 Au8]' _cell_volume [255.2353] _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 [ V V0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm001661879
BaCaGa2Ru
data_[Ba1Ca1Ga2Ru1] 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 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9872] _cell_length_b [4.9872] _cell_length_c [5.3046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCaGa2Ru] _chemical_formula_sum '[Ba1 Ca1 Ga2 Ru1]' _cell_volume [131.9350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm004520551
CuSi3Sr2Zn4
data_[Sr2Zn4Cu1Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2218] _cell_length_b [4.2218] _cell_length_c [10.7513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Zn4CuSi3] _chemical_formula_sum '[Sr2 Zn4 Cu1 Si3]' _cell_volume [191.6309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7508 1 Zn Zn1 2 0.0000 0.5000 0.3693 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 Si Si4 2 0.0000 0.5000 0.1359 1 Si Si5 1 0.0000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.5000 1 ]
agm001194108
CsSr5
data_[Cs2Sr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2098] _cell_length_b [21.5740] _cell_length_c [4.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CsSr5] _chemical_formula_sum '[Cs2 Sr10]' _cell_volume [711.8519] _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 Sr Sr1 4 0.0000 0.1756 0.5000 1 Sr Sr2 4 0.0000 0.3341 0.0000 1 Sr Sr3 2 0.0000 0.5000 0.5000 1 ]
agm003134338
InRbSn
data_[Rb2In2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9021] _cell_length_b [7.4951] _cell_length_c [7.5877] _cell_angle_alpha [108.2511] _cell_angle_beta [104.9537] _cell_angle_gamma [101.0167] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbInSn] _chemical_formula_sum '[Rb2 In2 Sn2]' _cell_volume [244.3006] _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 1 0.5272 0.3494 0.9776 1 Rb Rb1 1 0.9889 0.7049 0.6331 1 In In2 1 0.2484 0.2474 0.3793 1 In In3 1 0.7705 0.1283 0.5246 1 Sn Sn4 1 0.2650 0.7873 0.2347 1 Sn Sn5 1 0.7383 0.9207 0.0719 1 ]
agm003597374
K4S4Sb
data_[K8Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.5131] _cell_length_b [7.5131] _cell_length_c [13.0627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K4SbS4] _chemical_formula_sum '[K8 Sb2 S8]' _cell_volume [737.3408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.2941 1 K K1 4 0.0000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 S S3 8 0.1928 0.8072 0.8875 1 ]
mp-1199210
F4Li3MnO6P2
data_[Li6Mn2P4O12F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4439] _cell_length_b [7.5011] _cell_length_c [7.7551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3MnP2(O3F2)2] _chemical_formula_sum '[Li6 Mn2 P4 O12 F8]' _cell_volume [374.8011] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2409 0.7358 0.6761 1 Li Li1 2 0.0000 0.0000 0.5000 1 Mn Mn2 2 0.5000 0.0000 0.5000 1 P P3 4 0.2486 0.1605 0.8596 1 O O4 4 0.0516 0.2359 0.3788 1 O O5 4 0.2645 0.0411 0.7015 1 O O6 4 0.4494 0.2260 0.3822 1 F F7 4 0.2615 0.0265 0.0209 1 F F8 4 0.2666 0.6125 0.8905 1 ]
oqmd-5872792
Ni2Sn2Tb
data_[Tb2Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3560] _cell_length_b [4.3560] _cell_length_c [10.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Tb(NiSn)2] _chemical_formula_sum '[Tb2 Ni4 Sn4]' _cell_volume [194.2338] _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 0.0000 0.5000 0.2395 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.6325 1 Sn Sn3 2 0.0000 0.0000 0.5000 1 Sn Sn4 2 0.0000 0.5000 0.8736 1 ]
agm006053837
Dy5SmY5
data_[Sm1Dy5Y5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8978] _cell_length_b [6.9298] _cell_length_c [8.3828] _cell_angle_alpha [76.2914] _cell_angle_beta [76.2025] _cell_angle_gamma [71.9055] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sm(DyY)5] _chemical_formula_sum '[Sm1 Dy5 Y5]' _cell_volume [364.0878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.1532 0.1357 0.3590 1 Y Y2 2 0.2158 0.6404 0.3015 1 Y Y3 2 0.3216 0.2780 0.6488 1 Dy Dy4 2 0.3501 0.7544 0.7192 1 Dy Dy5 1 0.0000 0.5000 0.0000 1 Y Y6 1 0.5000 0.0000 0.0000 1 ]
agm003998030
ClCo2Ta
data_[Ta1Co2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9282] _cell_length_b [3.2869] _cell_length_c [7.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaCo2Cl] _chemical_formula_sum '[Ta1 Co2 Cl1]' _cell_volume [71.3550] _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 0.5000 0.4369 1 Co Co1 1 0.0000 0.5000 0.1083 1 Co Co2 1 0.5000 0.0000 0.2462 1 Cl Cl3 1 0.5000 0.5000 0.7086 1 ]
agm004543597
Ba2Bi2Ca2I
data_[Ba4Ca4Bi4I2] 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 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6833] _cell_length_b [5.6833] _cell_length_c [18.4338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Ca2Bi2I] _chemical_formula_sum '[Ba4 Ca4 Bi4 I2]' _cell_volume [595.4069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1865 1 Ca Ca1 4 0.0000 0.5000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.3801 1 I I3 2 0.0000 0.0000 0.0000 1 ]
agm003392780
Er2Sc2Tl
data_[Er8Sc8Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7498] _cell_length_b [9.7165] _cell_length_c [8.1815] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Sc2Tl] _chemical_formula_sum '[Er8 Sc8 Tl4]' _cell_volume [549.1920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1786 0.1836 0.7106 1 Sc Sc1 4 0.1012 0.5000 0.8787 1 Sc Sc2 4 0.2433 0.5000 0.5903 1 Tl Tl3 4 0.0000 0.1578 0.0000 1 ]
agm004144892
AuBa
data_[Ba2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6427] _cell_length_b [4.6427] _cell_length_c [9.2729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaAu] _chemical_formula_sum '[Ba2 Au2]' _cell_volume [173.1001] _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 0.3333 0.6667 0.7221 1 Au Au1 2 0.3333 0.6667 0.0815 1 ]
agm002234687
PdReTb2
data_[Tb8Re4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9512] _cell_length_b [6.9512] _cell_length_c [6.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb2RePd] _chemical_formula_sum '[Tb8 Re4 Pd4]' _cell_volume [335.8715] _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 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
agm003070317
BeBiH
data_[Be4Bi4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.3723] _cell_length_b [9.4607] _cell_length_c [4.8457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BeBiH] _chemical_formula_sum '[Be4 Bi4 H4]' _cell_volume [200.4435] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.2500 0.5515 1 ]
agm003605320
AlLaY
data_[La3Y3Al3] 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 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6049] _cell_length_b [3.6049] _cell_length_c [23.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaYAl] _chemical_formula_sum '[La3 Y3 Al3]' _cell_volume [267.4611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.8467 1 Y Y1 3 0.0000 0.0000 0.6421 1 Al Al2 3 0.0000 0.0000 0.0725 1 ]
oqmd-3266697
NiPtZnZr
data_[Zr4Zn4Ni4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3112] _cell_length_b [6.3112] _cell_length_c [6.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrZnNiPt] _chemical_formula_sum '[Zr4 Zn4 Ni4 Pt4]' _cell_volume [251.3861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm006124480
AlAu5Pb4
data_[Al2Pb8Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [9.6894] _cell_length_b [9.6894] _cell_length_c [5.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AlPb4Au5] _chemical_formula_sum '[Al2 Pb8 Au10]' _cell_volume [471.7396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.1553 1 Pb Pb1 8 0.0000 0.2975 0.4557 1 Au Au2 8 0.1821 0.1821 0.9658 1 Au Au3 2 0.0000 0.0000 0.6484 1 ]
oqmd-5281680
Ir2N3O
data_[Ir4N6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1206] _cell_length_b [6.3975] _cell_length_c [6.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ir2N3O] _chemical_formula_sum '[Ir4 N6 O2]' _cell_volume [129.2072] _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 [ Ir Ir0 2 0.0000 0.0000 0.9905 1 Ir Ir1 2 0.5000 0.0000 0.5102 1 N N2 4 0.5000 0.1956 0.9995 1 N N3 2 0.0000 0.0000 0.6934 1 O O4 2 0.0000 0.0000 0.3068 1 ]
agm001261462
OsSiU
data_[U1Si1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3335] _cell_length_b [4.3335] _cell_length_c [3.2219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [USiOs] _chemical_formula_sum '[U1 Si1 Os1]' _cell_volume [52.3969] _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 [ U U0 1 0.6667 0.3333 0.0000 1 Si Si1 1 0.3333 0.6667 0.5000 1 Os Os2 1 0.0000 0.0000 0.5000 1 ]
agm004759749
Cl3OScTl2
data_[Sc2Tl4Cl6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9724] _cell_length_b [5.2956] _cell_length_c [17.1123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScTl2Cl3O] _chemical_formula_sum '[Sc2 Tl4 Cl6 O2]' _cell_volume [359.9771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3522 1 Cl Cl2 4 0.0000 0.0000 0.1552 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 O O4 2 0.0000 0.5000 0.5000 1 ]
agm004872116
AgCd2GaO4
data_[Cd4Ga2Ag2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.2133] _cell_length_b [5.2133] _cell_length_c [9.1637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cd2GaAgO4] _chemical_formula_sum '[Cd4 Ga2 Ag2 O8]' _cell_volume [249.0551] _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 [ Cd Cd0 4 0.0000 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2083 0.2083 0.3827 1 ]
oqmd-9001184
CrKSe3Yb
data_[K4Yb4Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2787] _cell_length_b [14.5136] _cell_length_c [11.3694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KYbCrSe3] _chemical_formula_sum '[K4 Yb4 Cr4 Se12]' _cell_volume [706.0310] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2502 0.7500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0000 0.4695 0.2500 1 Se Se3 8 0.0000 0.3755 0.0793 1 Se Se4 4 0.0000 0.0550 0.2500 1 ]
oqmd-9129415
AlO3Yb
data_[Yb4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9097] _cell_length_b [9.5059] _cell_length_c [7.0990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YbAlO3] _chemical_formula_sum '[Yb4 Al4 O12]' _cell_volume [196.3503] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.2520 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3705 0.0513 1 O O3 4 0.0000 0.0568 0.2500 1 ]
oqmd-8924929
HoMgRbS3
data_[Rb2Ho2Mg2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9344] _cell_length_b [4.1055] _cell_length_c [9.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbHoMgS3] _chemical_formula_sum '[Rb2 Ho2 Mg2 S6]' _cell_volume [342.5042] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2842 0.7500 0.2670 1 Ho Ho1 2 0.1678 0.2500 0.6323 1 Mg Mg2 2 0.4143 0.7500 0.8886 1 S S3 2 0.0284 0.2500 0.3497 1 S S4 2 0.3043 0.2500 0.9512 1 S S5 2 0.3773 0.7500 0.6384 1 ]
agm005454535
CdCrTc4
data_[Cr4Cd4Tc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2862] _cell_length_b [7.2862] _cell_length_c [7.2862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrCdTc4] _chemical_formula_sum '[Cr4 Cd4 Tc16]' _cell_volume [386.8113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Tc Tc2 16 0.1248 0.1248 0.6248 1 ]
oqmd-6518749
CaCeOs2Si2
data_[Ca1Ce1Si2Os2] 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 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2635] _cell_length_b [4.2635] _cell_length_c [6.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaCe(SiOs)2] _chemical_formula_sum '[Ca1 Ce1 Si2 Os2]' _cell_volume [124.9882] _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 0.3223 1 Ce Ce1 1 0.5000 0.5000 0.6711 1 Si Si2 1 0.0000 0.0000 0.8301 1 Si Si3 1 0.5000 0.5000 0.1720 1 Os Os4 2 0.0000 0.5000 0.0022 1 ]
agm005689646
KOPd
data_[K4Pd4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3830] _cell_length_b [10.2202] _cell_length_c [5.2703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KPdO] _chemical_formula_sum '[K4 Pd4 O4]' _cell_volume [289.9447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3065 0.7500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.1455 0.2500 1 ]
agm002485994
BiGeY3
data_[Y3Ge1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4123] _cell_length_b [5.4123] _cell_length_c [5.4123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3GeBi] _chemical_formula_sum '[Y3 Ge1 Bi1]' _cell_volume [158.5404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
agm001931710
CaHfPt2
data_[Ca3Hf3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9223] _cell_length_b [3.9223] _cell_length_c [20.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaHfPt2] _chemical_formula_sum '[Ca3 Hf3 Pt6]' _cell_volume [273.0189] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2630 1 ]
agm002009999
AcPSr2
data_[Sr6Ac3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2355] _cell_length_b [4.2355] _cell_length_c [34.5016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2AcP] _chemical_formula_sum '[Sr6 Ac3 P3]' _cell_volume [536.0170] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.1191 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
agm004402308
Pt2ReTl
data_[Tl4Re4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4977] _cell_length_b [6.4977] _cell_length_c [6.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlRePt2] _chemical_formula_sum '[Tl4 Re4 Pt8]' _cell_volume [274.3345] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm001720615
AuFN2Tc
data_[Tc1Au1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9904] _cell_length_b [3.9904] _cell_length_c [4.6400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcAuN2F] _chemical_formula_sum '[Tc1 Au1 N2 F1]' _cell_volume [73.8841] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
oqmd-3765320
BiTiU
data_[U4Ti4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1702] _cell_length_b [7.1702] _cell_length_c [7.1702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UTiBi] _chemical_formula_sum '[U4 Ti4 Bi4]' _cell_volume [368.6262] _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 [ U U0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm001434195
Ni2ReScSe
data_[Sc1Re1Ni2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4766] _cell_length_b [4.4766] _cell_length_c [5.1953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScReNi2Se] _chemical_formula_sum '[Sc1 Re1 Ni2 Se1]' _cell_volume [104.1122] _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 [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
agm2000073786
As3Cs3Tl2
data_[Cs3Tl2As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.4949] _cell_length_b [11.5223] _cell_length_c [18.9035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cs3Tl2As3] _chemical_formula_sum '[Cs3 Tl2 As3]' _cell_volume [1414.6614] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.7359 0.2753 0.6052 1 Cs Cs1 1 0.9282 0.5000 0.4056 1 Tl Tl2 2 0.4149 0.3192 0.3987 1 As As3 2 0.2338 0.3147 0.5297 1 As As4 1 0.4320 0.5000 0.5271 1 ]
agm004049326
BaNiRh
data_[Ba1Ni1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1781] _cell_length_b [4.1781] _cell_length_c [4.8036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaNiRh] _chemical_formula_sum '[Ba1 Ni1 Rh1]' _cell_volume [72.6182] _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 0.5000 1 Ni Ni1 1 0.6667 0.3333 0.0000 1 Rh Rh2 1 0.3333 0.6667 0.0000 1 ]
agm001501803
AuSiTiW2
data_[Ti1Si1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5833] _cell_length_b [4.5833] _cell_length_c [4.9230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiSiW2Au] _chemical_formula_sum '[Ti1 Si1 W2 Au1]' _cell_volume [103.4177] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm004002452
KSeZr2
data_[K3Zr6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7864] _cell_length_b [3.7864] _cell_length_c [29.1661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KZr2Se] _chemical_formula_sum '[K3 Zr6 Se3]' _cell_volume [362.1222] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Zr Zr1 6 0.0000 0.0000 0.2841 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
agm004423181
AsP2Te
data_[Te2As2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.4524] _cell_length_b [3.5295] _cell_length_c [4.6266] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TeAsP2] _chemical_formula_sum '[Te2 As2 P4]' _cell_volume [185.8343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.4903 0.0000 0.4676 1 As As1 2 0.2537 0.0000 0.2326 1 P P2 2 0.2800 0.5000 0.8949 1 P P3 2 0.4761 0.5000 0.9050 1 ]
oqmd-9949214
EuGa2PtRu
data_[Eu2Ga4Ru2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3492] _cell_length_b [4.3492] _cell_length_c [10.1336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [EuGa2RuPt] _chemical_formula_sum '[Eu2 Ga4 Ru2 Pt2]' _cell_volume [191.6797] _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 [ Eu Eu0 2 0.0000 0.5000 0.2321 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.8787 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.6294 1 ]
agm004830529
AcLaPm2S4
data_[Ac1La1Pm2S4] 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 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1632] _cell_length_b [4.1046] _cell_length_c [7.1912] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcLa(PmS2)2] _chemical_formula_sum '[Ac1 La1 Pm2 S4]' _cell_volume [199.6654] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Pm Pm2 1 0.0000 0.5000 0.5000 1 Pm Pm3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2407 0.0000 0.7348 1 S S5 2 0.2500 0.5000 0.2617 1 ]
agm001286257
CuErGeHo
data_[Ho4Er4Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9787] _cell_length_b [6.9787] _cell_length_c [6.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoErCuGe] _chemical_formula_sum '[Ho4 Er4 Cu4 Ge4]' _cell_volume [339.8857] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm001255677
La3Ni5S12
data_[La24Ni40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [14.7452] _cell_length_b [14.7452] _cell_length_c [14.7452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [La3Ni5S12] _chemical_formula_sum '[La24 Ni40 S96]' _cell_volume [3205.8912] _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 [ La La0 24 0.0000 0.2500 0.1250 1 Ni Ni1 24 0.0000 0.2500 0.3750 1 Ni Ni2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0340 0.5515 0.3552 1 ]
agm005495072
Au3Si
data_[Si4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.4562] _cell_length_b [11.4138] _cell_length_c [3.4056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SiAu3] _chemical_formula_sum '[Si4 Au12]' _cell_volume [289.8249] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.2827 0.7500 1 Au Au1 8 0.1940 0.3902 0.2500 1 Au Au2 4 0.0000 0.1054 0.2500 1 ]
agm005592932
Er4La3Nd2
data_[La6Nd4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3833] _cell_length_b [5.1548] _cell_length_c [10.8943] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6962] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3(NdEr2)2] _chemical_formula_sum '[La6 Nd4 Er8]' _cell_volume [609.0105] _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 0.1667 0.5000 0.5584 1 La La1 2 0.0000 0.0000 0.0000 1 Nd Nd2 4 0.1657 0.5000 0.2191 1 Er Er3 4 0.0003 0.0000 0.6671 1 Er Er4 4 0.1660 0.5000 0.8891 1 ]
agm2000104420
CuNbSe3
data_[Nb2Cu2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [6.9637] _cell_length_b [19.9665] _cell_length_c [6.6153] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [NbCuSe3] _chemical_formula_sum '[Nb2 Cu2 Se6]' _cell_volume [843.9980] _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 [ Nb Nb0 2 0.4625 0.0209 0.4617 1 Cu Cu1 2 0.8089 0.0353 0.8784 1 Se Se2 2 0.1643 0.0052 0.5857 1 Se Se3 2 0.6204 0.1244 0.6353 1 Se Se4 2 0.6868 0.0695 0.1818 1 ]
agm003823701
LiSiSr2
data_[Sr4Li2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0313] _cell_length_b [5.3242] _cell_length_c [11.6537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2LiSi] _chemical_formula_sum '[Sr4 Li2 Si2]' _cell_volume [250.1296] _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 0.7448 1 Sr Sr1 2 0.0000 0.5000 0.9488 1 Li Li2 2 0.0000 0.5000 0.5798 1 Si Si3 2 0.0000 0.0000 0.2266 1 ]
agm001020690
CdErTl
data_[Er3Tl3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4240] _cell_length_b [3.4240] _cell_length_c [25.1781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErTlCd] _chemical_formula_sum '[Er3 Tl3 Cd3]' _cell_volume [255.6288] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.4758 1 Tl Tl1 3 0.0000 0.0000 0.0374 1 Cd Cd2 3 0.0000 0.0000 0.6000 1 ]
agm004823468
Ho2NaPmSe4
data_[Na1Pm1Ho2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1611] _cell_length_b [4.0878] _cell_length_c [7.1895] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaPm(HoSe2)2] _chemical_formula_sum '[Na1 Pm1 Ho2 Se4]' _cell_volume [199.1181] _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 0.5000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.5000 0.5000 1 Ho Ho3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2471 0.0000 0.7390 1 Se Se5 2 0.2567 0.5000 0.2595 1 ]
oqmd-6801981
EuLaOs2Si4
data_[La1Eu1Si4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.5535] _cell_length_b [4.1343] _cell_length_c [8.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LaEu(Si2Os)2] _chemical_formula_sum '[La1 Eu1 Si4 Os2]' _cell_volume [152.7155] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5890 0.5000 0.6990 1 Eu Eu1 1 0.4084 0.0000 0.2980 1 Si Si2 1 0.0392 0.0000 0.5909 1 Si Si3 1 0.3327 0.5000 0.0072 1 Si Si4 1 0.6690 0.0000 0.9975 1 Si Si5 1 0.9605 0.5000 0.4070 1 Os Os6 1 0.1193 0.0000 0.8870 1 Os Os7 1 0.8819 0.5000 0.1134 1 ]
oqmd-3652506
KOOsSe
data_[K2Os2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.1917] _cell_length_b [7.1063] _cell_length_c [6.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [KOsSeO] _chemical_formula_sum '[K2 Os2 Se2 O2]' _cell_volume [194.2099] _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 0.3065 0.1163 1 Os Os1 2 0.5000 0.0838 0.5261 1 Se Se2 2 0.0000 0.2281 0.6155 1 O O3 2 0.5000 0.1110 0.2330 1 ]
agm004575584
CsS6Se2Te2
data_[Cs1Te2Se2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1586] _cell_length_b [7.5564] _cell_length_c [8.2565] _cell_angle_alpha [77.4472] _cell_angle_beta [65.5887] _cell_angle_gamma [82.8066] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsTe2(SeS3)2] _chemical_formula_sum '[Cs1 Te2 Se2 S6]' _cell_volume [396.6595] _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 0.5000 0.5000 1 Te Te1 2 0.4644 0.9066 0.7401 1 Se Se2 2 0.4565 0.3042 0.8286 1 S S3 2 0.2401 0.0257 0.5303 1 S S4 2 0.2674 0.2065 0.1226 1 S S5 2 0.3380 0.5775 0.7500 1 ]
oqmd-9161614
Cu3N3Nb4W2
data_[Nb16Cu12W8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2881] _cell_length_b [5.2607] _cell_length_c [13.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3967] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nb4Cu3W2N3] _chemical_formula_sum '[Nb16 Cu12 W8 N12]' _cell_volume [635.4201] _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 8 0.1094 0.0838 0.5831 1 Nb Nb1 8 0.2212 0.0877 0.9161 1 Cu Cu2 8 0.2147 0.3743 0.7494 1 Cu Cu3 4 0.0000 0.0212 0.7500 1 W W4 8 0.0375 0.4226 0.3760 1 N N5 8 0.0699 0.2925 0.0010 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm004508961
Ge3Ir4SnTb2
data_[Tb2Sn1Ge3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2326] _cell_length_b [4.2326] _cell_length_c [10.5588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2SnGe3Ir4] _chemical_formula_sum '[Tb2 Sn1 Ge3 Ir4]' _cell_volume [189.1563] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7595 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1280 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.3561 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
oqmd-2248604
BeInNiTi
data_[Ti4Be4In4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1219] _cell_length_b [6.1219] _cell_length_c [6.1219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBeInNi] _chemical_formula_sum '[Ti4 Be4 In4 Ni4]' _cell_volume [229.4390] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
agm002005654
DyLiNa2
data_[Na6Li3Dy3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3909] _cell_length_b [3.3909] _cell_length_c [37.0901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2LiDy] _chemical_formula_sum '[Na6 Li3 Dy3]' _cell_volume [369.3247] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.0913 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Dy Dy2 3 0.0000 0.0000 0.0000 1 ]
agm002825494
CdFHf2
data_[Hf8Cd4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.2253] _cell_length_b [5.2253] _cell_length_c [13.1013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2CdF] _chemical_formula_sum '[Hf8 Cd4 F4]' _cell_volume [357.7187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.1255 0.2500 0.6250 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm003976278
ClLaZn
data_[La2Zn2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6640] _cell_length_b [3.6640] _cell_length_c [13.9234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaZnCl] _chemical_formula_sum '[La2 Zn2 Cl2]' _cell_volume [186.9206] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3416 1 Zn Zn1 2 0.0000 0.0000 0.7033 1 Cl Cl2 2 0.0000 0.0000 0.9551 1 ]
agm005441819
Os4TaTc
data_[Ta4Tc4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2319] _cell_length_b [7.2319] _cell_length_c [7.2319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTcOs4] _chemical_formula_sum '[Ta4 Tc4 Os16]' _cell_volume [378.2351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Os Os2 16 0.1256 0.1256 0.6256 1 ]
agm002317835
InSiTi
data_[Ti2In2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1211] _cell_length_b [4.1211] _cell_length_c [6.5655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TiInSi] _chemical_formula_sum '[Ti2 In2 Si2]' _cell_volume [111.5057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 In In1 2 0.0000 0.5000 0.3348 1 Si Si2 2 0.0000 0.5000 0.7430 1 ]
agm006021989
CePb6Te8
data_[Ce1Te8Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.1849] _cell_length_b [10.1849] _cell_length_c [6.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ce(Te4Pb3)2] _chemical_formula_sum '[Ce1 Te8 Pb6]' _cell_volume [581.6217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Te Te1 6 0.0086 0.2646 0.7530 1 Te Te2 2 0.3333 0.6667 0.5083 1 Pb Pb3 6 0.0550 0.3927 0.3021 1 ]
agm003978665
Co2CrMg
data_[Mg2Cr2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8568] _cell_length_b [2.6058] _cell_length_c [4.3956] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8194] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgCrCo2] _chemical_formula_sum '[Mg2 Cr2 Co4]' _cell_volume [98.5112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.2582 0.0000 0.7859 1 Cr Cr1 2 0.4792 0.0000 0.4401 1 Co Co2 2 0.0177 0.0000 0.9913 1 Co Co3 2 0.2449 0.5000 0.2827 1 ]
oqmd-7364648
BErZn
data_[Er4Zn4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8256] _cell_length_b [5.8256] _cell_length_c [5.8256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErZnB] _chemical_formula_sum '[Er4 Zn4 B4]' _cell_volume [197.7096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm005954797
Al4Cu2Pa
data_[Pa4Al16Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.8014] _cell_length_b [4.1793] _cell_length_c [6.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pa(Al2Cu)2] _chemical_formula_sum '[Pa4 Al16 Cu8]' _cell_volume [469.8222] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.1253 0.7500 0.5073 1 Al Al1 4 0.0357 0.2500 0.2758 1 Al Al2 4 0.0821 0.7500 0.0027 1 Al Al3 4 0.1875 0.2500 0.8190 1 Al Al4 4 0.1951 0.2500 0.2126 1 Cu Cu5 4 0.0396 0.2500 0.7592 1 Cu Cu6 4 0.2278 0.7500 0.0201 1 ]
agm2000046845
Fe4P3
data_[Fe4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [4.2425] _cell_length_b [4.2425] _cell_length_c [18.7023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Fe4P3] _chemical_formula_sum '[Fe4 P3]' _cell_volume [291.5219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.6622 0.4665 1 Fe Fe1 1 0.0000 0.0000 0.5753 1 P P2 2 0.3333 0.6667 0.5740 1 P P3 1 0.0000 0.0000 0.3773 1 ]
agm005173423
Bi5PmTmY2
data_[Pm1Y2Tm1Bi5] 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 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3568] _cell_length_b [5.3568] _cell_length_c [12.0362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmY2TmBi5] _chemical_formula_sum '[Pm1 Y2 Tm1 Bi5]' _cell_volume [345.3819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.5000 0.5000 0.2633 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.0000 0.2494 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 Bi Bi5 1 0.5000 0.5000 0.0000 1 ]
agm002006354
AsCa2Gd
data_[Ca6Gd3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0949] _cell_length_b [4.0949] _cell_length_c [32.2722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2GdAs] _chemical_formula_sum '[Ca6 Gd3 As3]' _cell_volume [468.6488] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1182 1 Gd Gd1 3 0.0000 0.0000 0.0000 1 As As2 3 -0.0000 -0.0000 0.5000 1 ]
agm004596750
AuBr2Cs6H3
data_[Cs12H6Au2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.4089] _cell_length_b [4.8585] _cell_length_c [9.8476] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1511] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs6H3AuBr2] _chemical_formula_sum '[Cs12 H6 Au2 Br4]' _cell_volume [993.2237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0072 0.0000 0.7309 1 Cs Cs1 4 0.1600 0.5000 0.6004 1 Cs Cs2 4 0.1741 0.5000 0.0658 1 H H3 4 0.1675 0.0000 0.8322 1 H H4 2 0.0000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.0000 1 Br Br6 4 0.1663 0.0000 0.3325 1 ]
agm005558428
Ag2Au2Nd3
data_[Nd6Ag4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8700] _cell_length_b [4.1364] _cell_length_c [8.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3(AgAu)2] _chemical_formula_sum '[Nd6 Ag4 Au4]' _cell_volume [360.1965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1364 0.5000 0.6459 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2027 0.5000 0.1163 1 Au Au3 4 0.0842 0.0000 0.3601 1 ]
agm002942501
PtS2Ta2
data_[Ta4Pt2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9502] _cell_length_b [3.9502] _cell_length_c [11.3361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2PtS2] _chemical_formula_sum '[Ta4 Pt2 S4]' _cell_volume [176.8874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.3812 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.5000 0.2500 1 ]
agm002685365
C2HSi
data_[Si4H4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8791] _cell_length_b [4.8791] _cell_length_c [4.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiHC2] _chemical_formula_sum '[Si4 H4 C8]' _cell_volume [116.1494] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.5000 1 H H1 4 0.0000 0.0000 0.0000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
agm004362578
CrFe2Y
data_[Y1Cr1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0802] _cell_length_b [3.0802] _cell_length_c [6.6347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YCrFe2] _chemical_formula_sum '[Y1 Cr1 Fe2]' _cell_volume [62.9457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.4981 1 Cr Cr1 1 0.5000 0.5000 0.8231 1 Fe Fe2 1 0.0000 0.0000 0.9971 1 Fe Fe3 1 0.5000 0.5000 0.1817 1 ]