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agm005884513
MnSe4Zr2
data_[Zr16Mn8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.1098] _cell_length_b [11.1098] _cell_length_c [11.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zr2MnSe4] _chemical_formula_sum '[Zr16 Mn8 Se32]' _cell_volume [1371.2523] _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 [ Zr Zr0 16 0.1250 0.1250 0.1250 1 Mn Mn1 8 0.0000 0.0000 0.5000 1 Se Se2 32 0.1218 0.1218 0.8782 1 ]
oqmd-2840974
AgFeGaTi
data_[Ti4Ga4Fe4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1979] _cell_length_b [6.1979] _cell_length_c [6.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiGaFeAg] _chemical_formula_sum '[Ti4 Ga4 Fe4 Ag4]' _cell_volume [238.0887] _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 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm001135550
CaNi2Pr
data_[Ca1Pr1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4938] _cell_length_b [3.4938] _cell_length_c [6.9303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaPrNi2] _chemical_formula_sum '[Ca1 Pr1 Ni2]' _cell_volume [84.5954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.2306 1 ]
agm001615717
La2LiRuSr
data_[Sr1Li1La2Ru1] 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 La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4099] _cell_length_b [5.4099] _cell_length_c [6.2213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLiLa2Ru] _chemical_formula_sum '[Sr1 Li1 La2 Ru1]' _cell_volume [182.0770] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.5000 1 La La2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm005870208
Mg9Pb2Zn
data_[Mg9Zn1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5576] _cell_length_b [4.5576] _cell_length_c [13.1503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg9ZnPb2] _chemical_formula_sum '[Mg9 Zn1 Pb2]' _cell_volume [273.1544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.1516 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Mg Mg2 2 0.5000 0.5000 0.3263 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 Zn Zn4 1 0.0000 0.0000 0.0000 1 Pb Pb5 2 0.0000 0.0000 0.3263 1 ]
agm001094459
MoNpPa2
data_[Np4Pa8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9833] _cell_length_b [6.9833] _cell_length_c [6.9833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpPa2Mo] _chemical_formula_sum '[Np4 Pa8 Mo4]' _cell_volume [340.5447] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
oqmd-3459386
InNaRe
data_[Na4In4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5782] _cell_length_b [6.5782] _cell_length_c [6.5782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaInRe] _chemical_formula_sum '[Na4 In4 Re4]' _cell_volume [284.6563] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
agm004053675
BrCuZr
data_[Zr4Cu4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4397] _cell_length_b [6.4397] _cell_length_c [6.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCuBr] _chemical_formula_sum '[Zr4 Cu4 Br4]' _cell_volume [267.0471] _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 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm004200532
BaCaFe2
data_[Ba1Ca1Fe2] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4268] _cell_length_b [3.4268] _cell_length_c [8.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCaFe2] _chemical_formula_sum '[Ba1 Ca1 Fe2]' _cell_volume [103.7284] _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 0.4290 1 Ca Ca1 1 0.5000 0.5000 0.8403 1 Fe Fe2 1 0.0000 0.0000 0.0736 1 Fe Fe3 1 0.5000 0.5000 0.1571 1 ]
agm004262584
BaPtZr2
data_[Ba1Zr2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4515] _cell_length_b [3.4515] _cell_length_c [8.9757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaZr2Pt] _chemical_formula_sum '[Ba1 Zr2 Pt1]' _cell_volume [106.9259] _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 0.5414 1 Zr Zr1 1 0.0000 0.0000 0.1841 1 Zr Zr2 1 0.5000 0.5000 0.9629 1 Pt Pt3 1 0.0000 0.0000 0.8117 1 ]
agm005040819
AcHfN3Th
data_[Ac2Hf2Th2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.5766] _cell_length_b [3.6048] _cell_length_c [8.5853] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcHfThN3] _chemical_formula_sum '[Ac2 Hf2 Th2 N6]' _cell_volume [234.0155] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.1206 0.2500 0.8469 1 Hf Hf1 2 0.1558 0.2500 0.4473 1 Th Th2 2 0.4093 0.7500 0.1641 1 N N3 2 0.1227 0.7500 0.5736 1 N N4 2 0.1889 0.2500 0.2050 1 N N5 2 0.3799 0.7500 0.8972 1 ]
agm2000090460
Cl3NaNi
data_[Na2Ni2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [12.1333] _cell_length_b [3.9171] _cell_length_c [18.6292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NaNiCl3] _chemical_formula_sum '[Na2 Ni2 Cl6]' _cell_volume [885.3992] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.4498 0.5000 0.5719 1 Na Na1 1 0.7947 0.5000 0.5294 1 Ni Ni2 1 0.0056 0.0000 0.4876 1 Ni Ni3 1 0.5367 0.0000 0.4536 1 Cl Cl4 1 0.0918 0.5000 0.4707 1 Cl Cl5 1 0.3608 0.0000 0.4944 1 Cl Cl6 1 0.5761 0.5000 0.4026 1 Cl Cl7 1 0.6161 0.0000 0.5680 1 Cl Cl8 1 0.8512 0.0000 0.4243 1 Cl Cl9 1 0.9337 0.0000 0.5974 1 ]
oqmd-5598099
CeHgRbTe3
data_[Rb2Ce2Hg2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3758] _cell_length_b [4.6554] _cell_length_c [11.4218] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbCeHgTe3] _chemical_formula_sum '[Rb2 Ce2 Hg2 Te6]' _cell_volume [474.9372] _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 0.2525 0.2500 0.7865 1 Ce Ce1 2 0.3101 0.7500 0.3653 1 Hg Hg2 2 0.0875 0.2500 0.1210 1 Te Te3 2 0.0650 0.2500 0.3617 1 Te Te4 2 0.2344 0.7500 0.0544 1 Te Te5 2 0.4608 0.7500 0.6532 1 ]
mp-1203384
B12H36MgO12
data_[Mg8B96H288O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F4_132] _cell_length_a [16.5853] _cell_length_b [16.5853] _cell_length_c [16.5853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [210] _chemical_formula_structural [MgB12(H3O)12] _chemical_formula_sum '[Mg8 B96 H288 O96]' _cell_volume [4562.1323] _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 [ Mg Mg0 8 0.0000 0.0000 0.0000 1 B B1 96 0.0002 0.0535 0.4130 1 H H2 96 0.0008 0.0912 0.3506 1 H H3 96 0.0072 0.1931 0.1582 1 H H4 96 0.0173 0.1639 0.9562 1 O O5 48 0.0000 0.0000 0.1271 1 O O6 48 0.0085 0.2415 0.1250 1 ]
agm005631550
Nd2Tm6Y
data_[Nd4Y2Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.4645] _cell_length_b [5.4645] _cell_length_c [21.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Nd2YTm6] _chemical_formula_sum '[Nd4 Y2 Tm12]' _cell_volume [641.9609] _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 0.0000 0.0000 0.2375 1 Y Y1 2 0.0000 0.0000 0.0000 1 Tm Tm2 8 0.2230 0.2230 0.3819 1 Tm Tm3 4 0.1718 0.8282 0.5000 1 ]
agm005067056
Br5DyLiTl
data_[Li4Dy4Tl4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2629] _cell_length_b [12.7004] _cell_length_c [10.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiDyTlBr5] _chemical_formula_sum '[Li4 Dy4 Tl4 Br20]' _cell_volume [1138.9790] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3084 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.3572 0.7500 1 Br Br3 8 0.1142 0.1980 0.1114 1 Br Br4 8 0.1895 0.4341 0.4325 1 Br Br5 4 0.0000 0.0818 0.7500 1 ]
agm001049987
HfScU
data_[Hf4Sc4U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0207] _cell_length_b [18.5150] _cell_length_c [4.8002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfScU] _chemical_formula_sum '[Hf4 Sc4 U4]' _cell_volume [268.4706] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.1194 0.2500 1 Sc Sc1 4 0.0000 0.2950 0.2500 1 U U2 4 0.0000 0.4661 0.2500 1 ]
mp-8851
BaCuO7P2
data_[Ba2Cu2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2567] _cell_length_b [7.7110] _cell_length_c [7.7575] _cell_angle_alpha [104.7374] _cell_angle_beta [94.3594] _cell_angle_gamma [90.9587] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaCuP2O7] _chemical_formula_sum '[Ba2 Cu2 P4 O14]' _cell_volume [303.0079] _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 0.2079 0.9244 0.7789 1 Cu Cu1 2 0.1821 0.4004 0.6437 1 P P2 2 0.2876 0.4006 0.1891 1 P P3 2 0.3041 0.7820 0.2703 1 O O4 2 0.0869 0.4125 0.3297 1 O O5 2 0.0931 0.7915 0.4017 1 O O6 2 0.2312 0.2449 0.0289 1 O O7 2 0.2665 0.5871 0.1265 1 O O8 2 0.2755 0.9246 0.1661 1 O O9 2 0.4258 0.2062 0.6327 1 O O10 2 0.4370 0.5986 0.7236 1 ]
oqmd-5708214
Ga2P
data_[Ga8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2746] _cell_length_b [6.2746] _cell_length_c [6.2746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ga2P] _chemical_formula_sum '[Ga8 P4]' _cell_volume [247.0298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 ]
agm003720670
InPd3Se
data_[In8Pd24Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9803] _cell_length_b [9.7021] _cell_length_c [7.0022] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5682] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InPd3Se] _chemical_formula_sum '[In8 Pd24 Se8]' _cell_volume [718.5926] _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 [ In In0 4 0.0000 0.0305 0.7500 1 In In1 4 0.0000 0.3636 0.2500 1 Pd Pd2 8 0.1300 0.1686 0.0965 1 Pd Pd3 8 0.1480 0.1609 0.5201 1 Pd Pd4 8 0.2070 0.4611 0.1188 1 Se Se5 8 0.1375 0.3405 0.7800 1 ]
agm003640756
Sm4Tm5Y
data_[Sm8Y2Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.2701] _cell_length_b [10.2701] _cell_length_c [6.2101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Sm4YTm5] _chemical_formula_sum '[Sm8 Y2 Tm10]' _cell_volume [655.0109] _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 8 0.0487 0.3491 0.5483 1 Y Y1 2 0.0000 0.0000 0.7792 1 Tm Tm2 8 0.1484 0.2310 0.0511 1 Tm Tm3 2 0.0000 0.0000 0.3129 1 ]
agm003745098
BiCuNd4
data_[Nd16Cu4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6736] _cell_length_b [20.5478] _cell_length_c [6.5359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd4CuBi] _chemical_formula_sum '[Nd16 Cu4 Bi4]' _cell_volume [761.9578] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.2960 0.5028 1 Nd Nd1 4 0.0000 0.1043 0.7500 1 Nd Nd2 4 0.0000 0.4507 0.7500 1 Cu Cu3 4 0.0000 0.4146 0.2500 1 Bi Bi4 4 0.0000 0.1450 0.2500 1 ]
agm2000056304
Mg3Te2Tl2
data_[Mg6Tl4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [20.7752] _cell_length_b [4.2964] _cell_length_c [12.1911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg3(TlTe)2] _chemical_formula_sum '[Mg6 Tl4 Te4]' _cell_volume [1088.1530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.4274 0.0000 0.5455 1 Mg Mg1 2 0.5000 0.0000 0.8931 1 Tl Tl2 4 0.4162 0.0000 0.2501 1 Te Te3 4 0.3610 0.0000 0.9470 1 ]
agm002724986
AgPdTa2
data_[Ta8Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5348] _cell_length_b [6.5348] _cell_length_c [6.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ta2AgPd] _chemical_formula_sum '[Ta8 Ag4 Pd4]' _cell_volume [279.0542] _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 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
agm001264884
AcISe
data_[Ac1Se1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.7421] _cell_length_b [4.7421] _cell_length_c [7.2922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcSeI] _chemical_formula_sum '[Ac1 Se1 I1]' _cell_volume [142.0154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.3333 0.6667 0.0386 1 Se Se1 1 0.6667 0.3333 0.2112 1 I I2 1 0.0000 0.0000 0.7502 1 ]
agm005552574
Ir3La2Pr2
data_[La4Pr4Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4192] _cell_length_b [4.4307] _cell_length_c [9.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [127.9566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr2Ir3] _chemical_formula_sum '[La4 Pr4 Ir6]' _cell_volume [362.3412] _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 0.1945 0.5000 0.0929 1 Pr Pr1 4 0.0865 0.0000 0.3821 1 Ir Ir2 4 0.1522 0.5000 0.6413 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
agm004647760
HoLi3N6Pa2
data_[Li6Ho2Pa4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0496] _cell_length_b [10.4682] _cell_length_c [5.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1605] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Ho(PaN3)2] _chemical_formula_sum '[Li6 Ho2 Pa4 N12]' _cell_volume [316.7870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1688 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Pa Pa3 4 0.0000 0.3335 0.0000 1 N N4 8 0.2488 0.1733 0.2225 1 N N5 4 0.2286 0.5000 0.2245 1 ]
agm004133986
AsCaCd2
data_[Ca2Cd4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2890] _cell_length_b [4.2890] _cell_length_c [10.3143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaCd2As] _chemical_formula_sum '[Ca2 Cd4 As2]' _cell_volume [189.7411] _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 0.5000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 ]
agm003406881
Cs2KP2
data_[Cs8K4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.7451] _cell_length_b [7.3771] _cell_length_c [9.2372] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2KP2] _chemical_formula_sum '[Cs8 K4 P8]' _cell_volume [786.6536] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1469 0.3603 0.1374 1 K K1 4 0.0000 0.0676 0.7500 1 P P2 8 0.1698 0.1824 0.5090 1 ]
agm001615104
In2IrKLi
data_[K1Li1In2Ir1] 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 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1824] _cell_length_b [5.1824] _cell_length_c [5.1622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiIn2Ir] _chemical_formula_sum '[K1 Li1 In2 Ir1]' _cell_volume [138.6417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
agm1000013417
Mg3N2
data_[Mg3N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [16.9207] _cell_length_b [3.7922] _cell_length_c [16.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Mg3N2] _chemical_formula_sum '[Mg3 N2]' _cell_volume [940.2926] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3768 0.0000 0.4771 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 N N2 2 0.4793 0.0000 0.4404 1 ]
agm003935145
LiMo
data_[Li2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.6054] _cell_length_b [2.6054] _cell_length_c [9.3653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiMo] _chemical_formula_sum '[Li2 Mo2]' _cell_volume [63.5746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.3693 1 Mo Mo1 2 0.0000 0.5000 0.8742 1 ]
agm005408725
NiTe4
data_[Ni2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0359] _cell_length_b [4.0359] _cell_length_c [19.6416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NiTe4] _chemical_formula_sum '[Ni2 Te8]' _cell_volume [319.9280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.4318 1 Te Te2 4 0.0000 0.5000 0.2500 1 ]
agm003014600
Sc2Ti2V
data_[Sc4Ti4V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4863] _cell_length_b [6.4863] _cell_length_c [4.6455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Ti2V] _chemical_formula_sum '[Sc4 Ti4 V2]' _cell_volume [195.4469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1685 0.6685 0.5000 1 Ti Ti1 4 0.1457 0.3543 0.0000 1 V V2 2 0.0000 0.0000 0.0000 1 ]
agm005474969
AuP4Zr
data_[Zr4P16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2740] _cell_length_b [7.2740] _cell_length_c [7.2740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrP4Au] _chemical_formula_sum '[Zr4 P16 Au4]' _cell_volume [384.8773] _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 0.2500 0.2500 0.2500 1 P P1 16 0.1265 0.1265 0.6265 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm004000978
BaIr3
data_[Ba3Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.5566] _cell_length_b [9.5566] _cell_length_c [2.9168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaIr3] _chemical_formula_sum '[Ba3 Ir9]' _cell_volume [230.6996] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Ir Ir1 9 0.0000 0.5000 0.0000 1 ]
agm003985688
Co2MoTl
data_[Tl1Co2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3504] _cell_length_b [4.3504] _cell_length_c [3.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCo2Mo] _chemical_formula_sum '[Tl1 Co2 Mo1]' _cell_volume [59.2030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
oqmd-2352010
GeHfRu2
data_[Hf4Ge4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3517] _cell_length_b [6.3517] _cell_length_c [6.3517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfGeRu2] _chemical_formula_sum '[Hf4 Ge4 Ru8]' _cell_volume [256.2521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
agm001331643
CdErHoLa
data_[La4Ho4Er4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8156] _cell_length_b [7.8156] _cell_length_c [7.8156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaHoErCd] _chemical_formula_sum '[La4 Ho4 Er4 Cd4]' _cell_volume [477.4081] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Er Er2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.0000 0.0000 0.0000 1 ]
agm2000076906
Cr2InSe4
data_[Cr2In1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6794] _cell_length_b [7.1450] _cell_length_c [18.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cr2InSe4] _chemical_formula_sum '[Cr2 In1 Se4]' _cell_volume [477.7544] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.2367 0.5480 1 In In1 1 0.5000 0.5000 0.4211 1 Se Se2 2 0.0000 0.2312 0.4104 1 Se Se3 1 0.5000 0.0000 0.5850 1 Se Se4 1 0.5000 0.5000 0.5771 1 ]
agm2000059439
IIrSe2
data_[Ir1Se2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5898] _cell_length_b [18.1945] _cell_length_c [5.9332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [IrSe2I] _chemical_formula_sum '[Ir1 Se2 I1]' _cell_volume [387.5323] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 1 0.0000 0.0000 0.8821 1 Se Se1 2 0.5000 0.0878 0.8180 1 I I2 1 0.0000 0.0000 0.3260 1 ]
oqmd-9244731
Br2Ni
data_[Ni4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.6177] _cell_length_b [6.3392] _cell_length_c [13.0652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NiBr2] _chemical_formula_sum '[Ni4 Br8]' _cell_volume [299.6271] _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 [ Ni Ni0 4 0.0000 0.1962 0.5037 1 Br Br1 4 0.0000 0.1365 0.1125 1 Br Br2 4 0.0000 0.4714 0.8950 1 ]
agm001702439
BeI2N2
data_[Be1I2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.7504] _cell_length_b [6.7504] _cell_length_c [2.8503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be(IN)2] _chemical_formula_sum '[Be1 I2 N2]' _cell_volume [129.8806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 I I1 2 0.0000 0.5000 0.0000 1 N N2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm003743281
Pd4TmZr
data_[Tm1Zr1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9173] _cell_length_b [3.9173] _cell_length_c [8.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmZrPd4] _chemical_formula_sum '[Tm1 Zr1 Pd4]' _cell_volume [124.2852] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.5000 0.2594 1 ]
agm002718605
MnO2Rb
data_[Rb4Mn4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1760] _cell_length_b [6.1760] _cell_length_c [6.1760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbMnO2] _chemical_formula_sum '[Rb4 Mn4 O8]' _cell_volume [235.5732] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
agm003845422
Ba2MoSc
data_[Ba2Sc1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7982] _cell_length_b [3.7982] _cell_length_c [9.5665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2ScMo] _chemical_formula_sum '[Ba2 Sc1 Mo1]' _cell_volume [138.0090] _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 0.9305 1 Ba Ba1 1 0.5000 0.5000 0.3262 1 Sc Sc2 1 0.5000 0.5000 0.6714 1 Mo Mo3 1 0.0000 0.0000 0.5718 1 ]
agm001994072
Hf2RhSb
data_[Hf6Sb3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1145] _cell_length_b [3.1145] _cell_length_c [30.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2SbRh] _chemical_formula_sum '[Hf6 Sb3 Rh3]' _cell_volume [253.1166] _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 [ Hf Hf0 6 0.0000 0.0000 0.0812 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
agm005732918
AcLa5Tb
data_[Ac4La20Tb4] 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 Tb 1.1000 1.7500 0.9815 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0267] _cell_length_b [10.3084] _cell_length_c [11.9956] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9373] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcLa5Tb] _chemical_formula_sum '[Ac4 La20 Tb4]' _cell_volume [1055.7832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1257 0.4297 0.1700 1 La La1 8 0.1728 0.1059 0.0350 1 La La2 4 0.0000 0.0853 0.2500 1 Tb Tb3 4 0.0000 0.2544 0.7500 1 Ac Ac4 4 0.2500 0.2500 0.5000 1 ]
agm001162144
AcErPm2
data_[Ac1Pm2Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7222] _cell_length_b [3.7222] _cell_length_c [10.3685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPm2Er] _chemical_formula_sum '[Ac1 Pm2 Er1]' _cell_volume [143.6496] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.2351 1 Er Er2 1 0.5000 0.5000 0.0000 1 ]
agm002716733
AgOZr2
data_[Zr8Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5237] _cell_length_b [6.5237] _cell_length_c [6.5237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2AgO] _chemical_formula_sum '[Zr8 Ag4 O4]' _cell_volume [277.6443] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
mp-1080865
CeSe2
data_[Ce12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P23] _cell_length_a [14.7752] _cell_length_b [14.7752] _cell_length_c [14.7752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [195] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce12 Se24]' _cell_volume [3225.5375] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12 0.1652 0.3553 0.5807 1 Se Se1 12 0.1898 0.4199 0.7520 1 Se Se2 6 0.0000 0.3355 0.5000 1 Se Se3 6 0.2457 0.5000 0.5000 1 ]
agm001167331
C3Dy12N5
data_[Dy96C24N40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [14.5318] _cell_length_b [14.5318] _cell_length_c [14.5318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Dy12C3N5] _chemical_formula_sum '[Dy96 C24 N40]' _cell_volume [3068.7386] _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 [ Dy Dy0 96 0.0257 0.0599 0.6535 1 C C1 24 0.0000 0.2500 0.1250 1 N N2 24 0.0000 0.2500 0.3750 1 N N3 16 0.0000 0.0000 0.0000 1 ]
agm003466758
PrSc2Tm5
data_[Pr2Tm10Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8820] _cell_length_b [6.8820] _cell_length_c [9.8576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrTm5Sc2] _chemical_formula_sum '[Pr2 Tm10 Sc4]' _cell_volume [466.8718] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.2500 0.2500 0.2500 1 Tm Tm2 2 0.0000 0.0000 0.5000 1 Sc Sc3 4 0.0000 0.5000 0.0000 1 ]
agm005897760
Pb9Pu2Sr
data_[Sr1Pu2Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9145] _cell_length_b [4.9145] _cell_length_c [14.7699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrPu2Pb9] _chemical_formula_sum '[Sr1 Pu2 Pb9]' _cell_volume [356.7319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.3388 1 Pb Pb2 4 0.0000 0.5000 0.1730 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3356 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
agm005546601
CuRh5
data_[Cu2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5487] _cell_length_b [3.8175] _cell_length_c [5.4217] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuRh5] _chemical_formula_sum '[Cu2 Rh10]' _cell_volume [167.6797] _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 [ Cu Cu0 2 0.0000 0.5000 0.0000 1 Rh Rh1 4 0.1670 0.0000 0.8354 1 Rh Rh2 4 0.1675 0.0000 0.3338 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 ]
agm003068915
H3RhSr
data_[Sr6H18Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1901] _cell_length_b [5.1901] _cell_length_c [14.9953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrH3Rh] _chemical_formula_sum '[Sr6 H18 Rh6]' _cell_volume [349.8205] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.1071 1 H H1 18 0.0013 0.5006 0.0694 1 Rh Rh2 6 0.0000 0.0000 0.3264 1 ]
agm2000074999
As3Hg3Tm
data_[Tm1Hg3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.2358] _cell_length_b [6.5696] _cell_length_c [19.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Tm(HgAs)3] _chemical_formula_sum '[Tm1 Hg3 As3]' _cell_volume [529.1691] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.6514 0.5000 0.5029 1 Hg Hg1 2 0.1133 0.2730 0.3921 1 Hg Hg2 1 0.5990 0.0000 0.4604 1 As As3 2 0.1508 0.2961 0.5746 1 As As4 1 0.8275 0.0000 0.6033 1 ]
agm001262177
FTeTh
data_[Th1Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2669] _cell_length_b [4.2669] _cell_length_c [4.4061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThTeF] _chemical_formula_sum '[Th1 Te1 F1]' _cell_volume [69.4730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.6667 0.3333 0.5000 1 F F2 1 0.3333 0.6667 0.0000 1 ]
agm004642593
NpS6Sm2Tl3
data_[Sm4Np2Tl6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1272] _cell_length_b [12.3443] _cell_length_c [7.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5740] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Np(TlS2)3] _chemical_formula_sum '[Sm4 Np2 Tl6 S12]' _cell_volume [659.8721] _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 4 0.0000 0.3333 0.0000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.1672 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2315 0.1648 0.2001 1 S S5 4 0.2373 0.5000 0.2011 1 ]
agm004837507
As4NaTh2U
data_[Na1Th2U1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2209] _cell_length_b [4.2269] _cell_length_c [7.3374] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaTh2UAs4] _chemical_formula_sum '[Na1 Th2 U1 As4]' _cell_volume [211.6357] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.5000 0.5000 1 Th Th1 1 0.5000 0.0000 0.5000 1 Th Th2 1 0.5000 0.5000 0.0000 1 U U3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2417 0.5000 0.2433 1 As As5 2 0.2498 0.0000 0.7597 1 ]
agm002565346
F3OS
data_[S1O1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9272] _cell_length_b [3.9272] _cell_length_c [3.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SOF3] _chemical_formula_sum '[S1 O1 F3]' _cell_volume [60.5707] _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 [ S S0 1 0.5000 0.5000 0.5000 1 O O1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
agm005620083
Ac4Pd2Pr3
data_[Ac8Pr6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2925] _cell_length_b [4.0539] _cell_length_c [9.6798] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Pr3Pd2] _chemical_formula_sum '[Ac8 Pr6 Pd4]' _cell_volume [647.6917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1235 0.5000 0.8838 1 Ac Ac1 4 0.2310 0.0000 0.6567 1 Pr Pr2 4 0.0760 0.0000 0.1898 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Pd Pd4 4 0.1053 0.5000 0.4402 1 ]
agm003932737
IrSe2Te
data_[Te2Ir2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5613] _cell_length_b [5.5613] _cell_length_c [5.3660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TeIrSe2] _chemical_formula_sum '[Te2 Ir2 Se4]' _cell_volume [165.9644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.5000 0.0000 1 ]
agm005830531
C2La2Tc
data_[La8Tc4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7341] _cell_length_b [5.4609] _cell_length_c [10.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La2TcC2] _chemical_formula_sum '[La8 Tc4 C8]' _cell_volume [385.8978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0277 0.7500 0.7132 1 La La1 4 0.1917 0.7500 0.0497 1 Tc Tc2 4 0.2289 0.7500 0.3540 1 C C3 4 0.0327 0.2500 0.7442 1 C C4 4 0.1950 0.2500 0.0295 1 ]
agm005987093
InRh3Sm3
data_[Sm12In4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4079] _cell_length_b [10.4660] _cell_length_c [13.6711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm3InRh3] _chemical_formula_sum '[Sm12 In4 Rh12]' _cell_volume [630.6949] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.1978 0.6067 1 Sm Sm1 4 0.0000 0.4768 0.7500 1 In In2 4 0.0000 0.5000 0.0000 1 Rh Rh3 8 0.0000 0.0935 0.0934 1 Rh Rh4 4 0.0000 0.2528 0.2500 1 ]
oqmd-3098704
FOY
data_[Y6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7827] _cell_length_b [3.7827] _cell_length_c [18.8811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YOF] _chemical_formula_sum '[Y6 O6 F6]' _cell_volume [233.9736] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2412 1 O O1 6 0.0000 0.0000 0.1216 1 F F2 6 0.0000 0.0000 0.3699 1 ]
oqmd-4232083
EuMoNa
data_[Na4Eu4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2673] _cell_length_b [7.2673] _cell_length_c [7.2673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaEuMo] _chemical_formula_sum '[Na4 Eu4 Mo4]' _cell_volume [383.8164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 ]
agm005049488
BErO4Sr
data_[Sr2Er2B2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0491] _cell_length_b [5.2588] _cell_length_c [6.7712] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrErBO4] _chemical_formula_sum '[Sr2 Er2 B2 O8]' _cell_volume [171.0365] _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 0.2963 0.2500 0.0750 1 Er Er1 2 0.2165 0.2500 0.5401 1 B B2 2 0.2197 0.7500 0.3105 1 O O3 4 0.0311 0.5232 0.2712 1 O O4 2 0.3822 0.7500 0.5397 1 O O5 2 0.4073 0.7500 0.1768 1 ]
agm2000144472
CuI6U
data_[U1Cu1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.2445] _cell_length_b [7.2445] _cell_length_c [18.4066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [UCuI6] _chemical_formula_sum '[U1 Cu1 I6]' _cell_volume [836.6123] _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 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 I I2 6 0.3391 0.0146 0.5925 1 ]
agm004190971
HgRh2Sb
data_[Hg3Sb3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2952] _cell_length_b [3.2952] _cell_length_c [23.7496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HgSbRh2] _chemical_formula_sum '[Hg3 Sb3 Rh6]' _cell_volume [223.3377] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 3 -0.0000 -0.0000 0.5000 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 Rh Rh2 6 0.0000 0.0000 0.2567 1 ]
agm005951539
DyEr3Zn4
data_[Dy1Er3Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0019] _cell_length_b [5.0019] _cell_length_c [7.1268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyEr3Zn4] _chemical_formula_sum '[Dy1 Er3 Zn4]' _cell_volume [178.3024] _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 [ Dy Dy0 1 0.0000 0.0000 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.5000 0.5000 0.0000 1 Er Er3 1 0.5000 0.5000 0.5000 1 Zn Zn4 4 0.0000 0.5000 0.2477 1 ]
agm005038946
CdGaHg3Pb
data_[Cd2Ga2Hg6Pb2] 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 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9959] _cell_length_b [3.5356] _cell_length_c [9.9546] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4736] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CdGaHg3Pb] _chemical_formula_sum '[Cd2 Ga2 Hg6 Pb2]' _cell_volume [303.6193] _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 2 0.1082 0.7500 0.6111 1 Ga Ga1 2 0.3257 0.2500 0.8381 1 Hg Hg2 2 0.1097 0.7500 0.9366 1 Hg Hg3 2 0.3938 0.2500 0.5655 1 Hg Hg4 2 0.4092 0.2500 0.1421 1 Pb Pb5 2 0.1784 0.7500 0.2807 1 ]
agm001064055
CrTmV
data_[Tm2V2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3006] _cell_length_b [4.4101] _cell_length_c [7.5456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TmVCr] _chemical_formula_sum '[Tm2 V2 Cr2]' _cell_volume [109.8335] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.3470 1 V V1 2 0.0000 0.5000 0.8043 1 Cr Cr2 2 0.0000 0.0000 0.9824 1 ]
agm004161884
CaFe2K
data_[K1Ca1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0640] _cell_length_b [5.1154] _cell_length_c [7.4673] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8392] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KCaFe2] _chemical_formula_sum '[K1 Ca1 Fe2]' _cell_volume [114.9498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.5000 0.5000 1 Fe Fe2 2 0.2278 0.0000 0.3797 1 ]
agm002800841
BeBi2Sr
data_[Sr4Be4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0537] _cell_length_b [6.0537] _cell_length_c [15.6389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrBeBi2] _chemical_formula_sum '[Sr4 Be4 Bi8]' _cell_volume [573.1193] _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 [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 Bi Bi2 8 0.0959 0.2500 0.6250 1 ]
oqmd-2126533
BeCuMnSb
data_[Mn4Be4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0718] _cell_length_b [6.0718] _cell_length_c [6.0718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBeCuSb] _chemical_formula_sum '[Mn4 Be4 Cu4 Sb4]' _cell_volume [223.8527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
agm004131974
CdRh2Ru
data_[Cd1Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8644] _cell_length_b [2.7595] _cell_length_c [4.9423] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CdRuRh2] _chemical_formula_sum '[Cd1 Ru1 Rh2]' _cell_volume [61.5381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.0000 0.5000 1 Ru Ru1 1 0.5000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.5000 0.5000 1 ]
oqmd-7051098
MgOPbTe
data_[Mg8Te8Pb8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2067] _cell_length_b [18.1022] _cell_length_c [6.3579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [MgTePbO] _chemical_formula_sum '[Mg8 Te8 Pb8 O8]' _cell_volume [714.3431] _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 [ Mg Mg0 8 0.0574 0.2314 0.6314 1 Te Te1 8 0.0737 0.5804 0.7348 1 Pb Pb2 8 0.2097 0.5997 0.2811 1 O O3 8 0.2420 0.2336 0.3704 1 ]
agm005691054
PaPd2Si
data_[Pa8Si8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.5927] _cell_length_b [6.8097] _cell_length_c [5.4486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PaSiPd2] _chemical_formula_sum '[Pa8 Si8 Pd16]' _cell_volume [578.5409] _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 [ Pa Pa0 4 0.0991 0.2500 0.7715 1 Pa Pa1 4 0.1450 0.7500 0.4976 1 Si Si2 4 0.0741 0.7500 0.9859 1 Si Si3 4 0.1803 0.2500 0.2872 1 Pd Pd4 8 0.0353 0.0480 0.2700 1 Pd Pd5 8 0.2147 0.5450 0.0238 1 ]
agm2000128025
SSn3
data_[Sn6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.7206] _cell_length_b [6.0403] _cell_length_c [19.4204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Sn3S] _chemical_formula_sum '[Sn6 S2]' _cell_volume [671.0502] _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 [ Sn Sn0 2 0.2333 0.6612 0.0580 1 Sn Sn1 2 0.2626 0.2362 0.8862 1 Sn Sn2 2 0.2863 0.1644 0.0452 1 S S3 2 0.2478 0.6630 0.9236 1 ]
agm002813658
AgCl2Re
data_[Re4Ag4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2455] _cell_length_b [8.2455] _cell_length_c [5.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReAgCl2] _chemical_formula_sum '[Re4 Ag4 Cl8]' _cell_volume [372.8609] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.1021 0.7500 0.1250 1 ]
agm004676976
F9HgMg2Rb3
data_[Rb3Mg2Hg1F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0269] _cell_length_b [6.0269] _cell_length_c [7.4608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Mg2HgF9] _chemical_formula_sum '[Rb3 Mg2 Hg1 F9]' _cell_volume [234.6977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.6644 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.3333 0.6667 0.1488 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 F F4 6 0.1781 0.3562 0.3125 1 F F5 3 0.0000 0.5000 0.0000 1 ]
agm001171105
Be4FePu
data_[Pu4Be16Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4872] _cell_length_b [6.4872] _cell_length_c [6.4872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuBe4Fe] _chemical_formula_sum '[Pu4 Be16 Fe4]' _cell_volume [273.0096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Be Be1 16 0.1281 0.1281 0.6281 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
oqmd-8500133
C3CsN3Ni
data_[Cs8Ni8C24N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3617] _cell_length_b [10.3617] _cell_length_c [10.3617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsNi(CN)3] _chemical_formula_sum '[Cs8 Ni8 C24 N24]' _cell_volume [1112.4851] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 C C3 24 0.0000 0.0000 0.3097 1 N N4 24 0.0000 0.0000 0.1957 1 ]
agm2000079252
Br3NiTl
data_[Tl1Ni1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1284] _cell_length_b [7.8590] _cell_length_c [17.4112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlNiBr3] _chemical_formula_sum '[Tl1 Ni1 Br3]' _cell_volume [564.9025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5311 1 Ni Ni1 1 0.0000 0.0000 0.5076 1 Br Br2 2 0.0000 0.2612 0.4409 1 Br Br3 1 0.5000 0.0000 0.5794 1 ]
agm2000001892
ClH
data_[H2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0962] _cell_length_b [4.0962] _cell_length_c [17.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HCl] _chemical_formula_sum '[H2 Cl2]' _cell_volume [295.5478] _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 [ H H0 2 0.0000 0.5000 0.5008 1 Cl Cl1 2 0.0000 0.5000 0.5742 1 ]
agm001081036
Cd4K2Pt
data_[K4Cd8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3208] _cell_length_b [5.3208] _cell_length_c [17.7948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Cd4Pt] _chemical_formula_sum '[K4 Cd8 Pt2]' _cell_volume [503.7861] _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 0.3518 1 Cd Cd1 4 0.0000 0.0000 0.1504 1 Cd Cd2 4 0.0000 0.5000 0.0000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
agm004040284
Al2InSb
data_[Al8In4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1418] _cell_length_b [7.1418] _cell_length_c [7.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Al2InSb] _chemical_formula_sum '[Al8 In4 Sb4]' _cell_volume [364.2731] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
agm006030696
CaSn15Th4
data_[Ca1Th4Sn15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7771] _cell_length_b [4.7771] _cell_length_c [23.5683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTh4Sn15] _chemical_formula_sum '[Ca1 Th4 Sn15]' _cell_volume [537.8354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Th Th1 2 0.0000 0.0000 0.2026 1 Th Th2 2 0.0000 0.0000 0.4003 1 Sn Sn3 4 0.0000 0.5000 0.0997 1 Sn Sn4 4 0.0000 0.5000 0.3008 1 Sn Sn5 2 0.0000 0.5000 0.5000 1 Sn Sn6 2 0.5000 0.5000 0.1992 1 Sn Sn7 2 0.5000 0.5000 0.4003 1 Sn Sn8 1 0.5000 0.5000 0.0000 1 ]
agm005855956
Er2NdPr5
data_[Pr10Nd2Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6235] _cell_length_b [11.4023] _cell_length_c [13.4810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr5NdEr2] _chemical_formula_sum '[Pr10 Nd2 Er4]' _cell_volume [556.9785] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.2310 0.3680 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Er Er3 4 0.0000 0.5000 0.2583 1 ]
agm001268364
CErW
data_[Er1W1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6254] _cell_length_b [3.6254] _cell_length_c [4.3963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErWC] _chemical_formula_sum '[Er1 W1 C1]' _cell_volume [50.0403] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.6667 0.3333 0.0000 1 W W1 1 0.3333 0.6667 0.5000 1 C C2 1 0.0000 0.0000 0.5000 1 ]
agm001287808
AuGeInNa
data_[Na4In4Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9547] _cell_length_b [6.9547] _cell_length_c [6.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaInGeAu] _chemical_formula_sum '[Na4 In4 Ge4 Au4]' _cell_volume [336.3832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm005447696
AuCd4K
data_[K4Cd16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4102] _cell_length_b [8.4102] _cell_length_c [8.4102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCd4Au] _chemical_formula_sum '[K4 Cd16 Au4]' _cell_volume [594.8718] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Cd Cd1 16 0.1259 0.1259 0.6259 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm003503491
AuO6Sb2
data_[Sb4Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8489] _cell_length_b [4.8489] _cell_length_c [9.8997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Sb2AuO6] _chemical_formula_sum '[Sb4 Au2 O12]' _cell_volume [232.7635] _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 [ Sb Sb0 4 0.0000 0.0000 0.3318 1 Au Au1 2 0.0000 0.0000 0.0000 1 O O2 8 0.2050 0.7950 0.1828 1 O O3 4 0.1813 0.8187 0.5000 1 ]
agm003646418
Au5Pu4Tm
data_[Tm1Pu4Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8708] _cell_length_b [3.8708] _cell_length_c [14.8987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmPu4Au5] _chemical_formula_sum '[Tm1 Pu4 Au5]' _cell_volume [223.2254] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.2293 1 Pu Pu2 2 0.0000 0.0000 0.3794 1 Au Au3 2 0.5000 0.5000 0.1028 1 Au Au4 2 0.5000 0.5000 0.3024 1 Au Au5 1 0.5000 0.5000 0.5000 1 ]
agm005146259
Er2La5NdY
data_[La20Nd4Y4Er8] 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 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5111] _cell_length_b [21.7661] _cell_length_c [10.7002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La5NdYEr2] _chemical_formula_sum '[La20 Nd4 Y4 Er8]' _cell_volume [1283.5454] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.2790 0.5595 1 La La1 4 0.0000 0.0007 0.7500 1 La La2 4 0.0000 0.3775 0.2500 1 La La3 4 0.0000 0.5000 0.0000 1 Nd Nd4 4 0.0000 0.2150 0.2500 1 Y Y5 4 0.0000 0.3998 0.7500 1 Er Er6 8 0.0000 0.1125 0.0033 1 ]
agm004985558
O6PbSiSm2
data_[Sm2Si1Pb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3874] _cell_length_b [5.3874] _cell_length_c [5.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sm2SiPbO6] _chemical_formula_sum '[Sm2 Si1 Pb1 O6]' _cell_volume [153.9137] _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 2 0.0000 0.5000 0.9815 1 Si Si1 1 0.0000 0.0000 0.6218 1 Pb Pb2 1 0.5000 0.5000 0.5278 1 O O3 4 0.2182 0.2182 0.7374 1 O O4 1 0.0000 0.0000 0.3067 1 O O5 1 0.5000 0.5000 0.0779 1 ]
agm001074078
Au2HgPd4
data_[Hg2Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0121] _cell_length_b [5.0121] _cell_length_c [13.2687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg(Pd2Au)2] _chemical_formula_sum '[Hg2 Pd8 Au4]' _cell_volume [333.3267] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.1995 1 Pd Pd2 4 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.0000 0.3965 1 ]
agm004146796
Ag3W
data_[Ag3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8409] _cell_length_b [2.8409] _cell_length_c [9.8510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ag3W] _chemical_formula_sum '[Ag3 W1]' _cell_volume [68.8541] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.6667 0.3333 0.7472 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 W W2 1 0.0000 0.0000 0.5000 1 ]
agm005078715
AgIIrO6
data_[Ag2Ir2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3209] _cell_length_b [5.3209] _cell_length_c [10.0450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [AgIrIO6] _chemical_formula_sum '[Ag2 Ir2 I2 O12]' _cell_volume [246.2945] _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 [ Ag Ag0 2 0.0000 0.0000 0.0000 1 Ir Ir1 2 0.3333 0.6667 0.2500 1 I I2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0026 0.3701 0.1422 1 ]