Datasets:
c-bone
/
lematerial_clean

Dataset card Data Studio Files Community
1
Database
stringlengths
6
13
Reduced Formula
stringlengths
1
23
CIF
stringlengths
760
15.5k
agm002898570
Ga2LaTi
data_[La4Ti4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7611] _cell_length_b [4.7611] _cell_length_c [18.1045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaTiGa2] _chemical_formula_sum '[La4 Ti4 Ga8]' _cell_volume [410.3893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.1088 0.2500 0.6250 1 ]
agm006044141
Al6Cu3U
data_[U2Al12Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7211] _cell_length_b [4.0344] _cell_length_c [9.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [U(Al2Cu)3] _chemical_formula_sum '[U2 Al12 Cu6]' _cell_volume [341.5956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0171 0.7500 0.2095 1 Al Al1 2 0.0974 0.2500 0.4626 1 Al Al2 2 0.1905 0.7500 0.9453 1 Al Al3 2 0.2085 0.7500 0.6759 1 Al Al4 2 0.3605 0.7500 0.2095 1 Al Al5 2 0.4123 0.2500 0.5761 1 Al Al6 2 0.4992 0.2500 0.0930 1 Cu Cu7 2 0.2126 0.2500 0.0867 1 Cu Cu8 2 0.2927 0.7500 0.4450 1 Cu Cu9 2 0.3426 0.2500 0.8335 1 ]
agm004503561
Dy2HfP3Rh12
data_[Dy6Hf3P9Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8596] _cell_length_b [8.8596] _cell_length_c [12.8938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2Hf(PRh4)3] _chemical_formula_sum '[Dy6 Hf3 P9 Rh36]' _cell_volume [876.4763] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.3744 1 Hf Hf1 3 0.0000 0.0000 0.0000 1 P P2 9 0.0000 0.5000 0.5000 1 Rh Rh3 18 0.0066 0.5033 0.3261 1 Rh Rh4 18 0.0294 0.5147 0.8814 1 ]
agm005497802
Be7Sb
data_[Be28Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0824] _cell_length_b [7.0824] _cell_length_c [7.0824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be7Sb] _chemical_formula_sum '[Be28 Sb4]' _cell_volume [355.2555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 24 0.0000 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm001433011
CuGaLa2Sr
data_[Sr1La2Ga1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9581] _cell_length_b [5.9581] _cell_length_c [4.9082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLa2GaCu] _chemical_formula_sum '[Sr1 La2 Ga1 Cu1]' _cell_volume [174.2332] _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 La La1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 ]
agm001393572
CaHgPrTl
data_[Ca4Pr4Tl4Hg4] 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 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7391] _cell_length_b [7.7391] _cell_length_c [7.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrTlHg] _chemical_formula_sum '[Ca4 Pr4 Tl4 Hg4]' _cell_volume [463.5244] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
agm003746086
MgPb4Sc
data_[Mg2Sc2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.8132] _cell_length_b [7.3756] _cell_length_c [6.7533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [MgScPb4] _chemical_formula_sum '[Mg2 Sc2 Pb8]' _cell_volume [339.3630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.1546 0.3319 0.2551 1 ]
agm001582499
BrINb2Tl
data_[Nb2Tl1I1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8820] _cell_length_b [4.8820] _cell_length_c [7.1329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2TlIBr] _chemical_formula_sum '[Nb2 Tl1 I1 Br1]' _cell_volume [170.0031] _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 [ Nb Nb0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
oqmd-7353720
GdKRu
data_[K4Gd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7850] _cell_length_b [6.7850] _cell_length_c [6.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KGdRu] _chemical_formula_sum '[K4 Gd4 Ru4]' _cell_volume [312.3508] _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 Gd Gd1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
oqmd-6542720
AsCeLaPd2Sb
data_[La1Ce1Sb1As1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.5283] _cell_length_b [4.5283] _cell_length_c [8.0972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaCeSbAsPd2] _chemical_formula_sum '[La1 Ce1 Sb1 As1 Pd2]' _cell_volume [143.7922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.4902 1 Ce Ce1 1 0.0000 0.0000 0.0093 1 Sb Sb2 1 0.6667 0.3333 0.7500 1 As As3 1 0.3333 0.6667 0.2504 1 Pd Pd4 1 0.3333 0.6667 0.7506 1 Pd Pd5 1 0.6667 0.3333 0.2495 1 ]
agm004911661
Ca2F8KMo
data_[K1Ca2Mo1F8] 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 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1718] _cell_length_b [7.3329] _cell_length_c [5.3772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KCa2MoF8] _chemical_formula_sum '[K1 Ca2 Mo1 F8]' _cell_volume [203.9236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.0000 1 Ca Ca1 2 0.5000 0.2507 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 F F3 4 0.1994 0.2029 0.1984 1 F F4 2 0.2871 0.0000 0.7120 1 F F5 2 0.3265 0.5000 0.6706 1 ]
agm002523063
As3GeMg
data_[Mg1Ge1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9613] _cell_length_b [4.9613] _cell_length_c [4.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgGeAs3] _chemical_formula_sum '[Mg1 Ge1 As3]' _cell_volume [122.1197] _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 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 As As2 3 0.0000 0.0000 0.5000 1 ]
agm004002190
BrCl2W
data_[W1Br1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0891] _cell_length_b [3.0891] _cell_length_c [8.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [WBrCl2] _chemical_formula_sum '[W1 Br1 Cl2]' _cell_volume [78.8955] _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 [ W W0 1 0.0000 0.0000 0.4984 1 Br Br1 1 0.5000 0.5000 0.6918 1 Cl Cl2 1 0.0000 0.0000 0.9928 1 Cl Cl3 1 0.5000 0.5000 0.3171 1 ]
agm2000083693
AlP2Y
data_[Y2Al2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.1681] _cell_length_b [7.0841] _cell_length_c [15.8020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YAlP2] _chemical_formula_sum '[Y2 Al2 P4]' _cell_volume [802.4132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.4629 0.5000 0.5379 1 Al Al1 2 0.0167 0.5000 0.4877 1 P P2 4 0.2405 0.2256 0.4872 1 ]
agm001266966
GaNiTa
data_[Ta1Ga1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1775] _cell_length_b [4.1775] _cell_length_c [2.8751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TaGaNi] _chemical_formula_sum '[Ta1 Ga1 Ni1]' _cell_volume [43.4527] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3333 0.6667 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.6667 0.3333 0.0000 1 ]
agm004987128
AgNi2O6Ru
data_[Ni6Ag3Ru3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2144] _cell_length_b [5.2144] _cell_length_c [14.1327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ni2AgRuO6] _chemical_formula_sum '[Ni6 Ag3 Ru3 O18]' _cell_volume [332.7806] _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 [ Ni Ni0 3 0.0000 0.0000 0.3021 1 Ni Ni1 3 0.0000 0.0000 0.7979 1 Ag Ag2 3 0.0000 0.0000 0.5070 1 Ru Ru3 3 0.0000 0.0000 0.9990 1 O O4 9 0.0146 0.3341 0.0605 1 O O5 9 0.0274 0.7305 0.9040 1 ]
agm005408226
Cd3CoCs
data_[Cs1Cd3Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.4442] _cell_length_b [7.4442] _cell_length_c [7.4442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCd3Co] _chemical_formula_sum '[Cs1 Cd3 Co1]' _cell_volume [412.5350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Co Co2 1 0.5000 0.5000 0.5000 1 ]
oqmd-4487509
HgLiNb
data_[Li4Nb4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3614] _cell_length_b [6.3614] _cell_length_c [6.3614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNbHg] _chemical_formula_sum '[Li4 Nb4 Hg4]' _cell_volume [257.4237] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm002248413
Al2PmSr
data_[Sr4Pm4Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6213] _cell_length_b [7.6213] _cell_length_c [7.6213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrPmAl2] _chemical_formula_sum '[Sr4 Pm4 Al8]' _cell_volume [442.6798] _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 Pm Pm1 4 0.0000 0.0000 0.5000 1 Al Al2 8 0.2500 0.2500 0.2500 1 ]
oqmd-5906443
GaMgPr
data_[Pr3Mg3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5008] _cell_length_b [7.5008] _cell_length_c [4.5648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PrMgGa] _chemical_formula_sum '[Pr3 Mg3 Ga3]' _cell_volume [222.4203] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.5767 0.5000 1 Mg Mg1 3 0.0000 0.2420 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 ]
agm003851537
AlMgOs2
data_[Mg1Al1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9257] _cell_length_b [3.9257] _cell_length_c [3.8682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgAlOs2] _chemical_formula_sum '[Mg1 Al1 Os2]' _cell_volume [59.6130] _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 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
oqmd-9901373
GeIn2Pt2RhY3
data_[Y6In4Ge2Pt4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7625] _cell_length_b [13.2148] _cell_length_c [7.6410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y3In2GePt2Rh] _chemical_formula_sum '[Y6 In4 Ge2 Pt4 Rh2]' _cell_volume [379.9192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.5000 0.1996 0.7970 1 Y Y1 2 0.5000 0.0000 0.4267 1 In In2 4 0.0000 0.1243 0.1336 1 Ge Ge3 2 0.0000 0.0000 0.7410 1 Pt Pt4 4 0.0000 0.1669 0.5044 1 Rh Rh5 2 0.5000 0.0000 0.9623 1 ]
agm001926228
ClGePu2
data_[Pu6Ge3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2463] _cell_length_b [4.2463] _cell_length_c [18.9664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2GeCl] _chemical_formula_sum '[Pu6 Ge3 Cl3]' _cell_volume [296.1658] _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 [ Pu Pu0 6 0.0000 0.0000 0.2493 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
agm003567320
Cd3Nd5Tb
data_[Tb2Nd10Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4607] _cell_length_b [9.4607] _cell_length_c [7.0647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [TbNd5Cd3] _chemical_formula_sum '[Tb2 Nd10 Cd6]' _cell_volume [547.6051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Nd Nd1 6 0.0000 0.3349 0.7500 1 Nd Nd2 4 0.3333 0.6667 0.5000 1 Cd Cd3 6 0.0000 0.3282 0.2500 1 ]
agm001922362
LuPuRhTc
data_[Lu4Pu4Tc4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7377] _cell_length_b [6.7377] _cell_length_c [6.7377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuPuTcRh] _chemical_formula_sum '[Lu4 Pu4 Tc4 Rh4]' _cell_volume [305.8668] _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 [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
agm002854479
GaMn2Pb
data_[Mn8Ga4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9986] _cell_length_b [3.9986] _cell_length_c [17.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2GaPb] _chemical_formula_sum '[Mn8 Ga4 Pb4]' _cell_volume [282.0841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1339 0.2500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm001668569
CsHg2LiSb
data_[Cs1Li1Hg2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6449] _cell_length_b [5.6449] _cell_length_c [5.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLiHg2Sb] _chemical_formula_sum '[Cs1 Li1 Hg2 Sb1]' _cell_volume [168.9622] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 ]
agm001986234
Cl2InSn
data_[In3Sn3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5904] _cell_length_b [3.5904] _cell_length_c [29.9768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [InSnCl2] _chemical_formula_sum '[In3 Sn3 Cl6]' _cell_volume [334.6513] _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 [ In In0 3 0.0000 0.0000 0.0000 1 Sn Sn1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 6 0.0000 0.0000 0.0950 1 ]
agm005957087
Cu2I5Sn
data_[Cu8Sn4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6726] _cell_length_b [15.1367] _cell_length_c [15.5699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cu2SnI5] _chemical_formula_sum '[Cu8 Sn4 I20]' _cell_volume [1336.9060] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.0000 0.2224 0.5940 1 Sn Sn1 4 0.0000 0.0821 0.2500 1 I I2 8 0.0000 0.0469 0.6140 1 I I3 8 0.0000 0.2603 0.0705 1 I I4 4 0.0000 0.3031 0.7500 1 ]
agm003501827
Ho6Pb2Tc
data_[Ho6Tc1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1341] _cell_length_b [8.1341] _cell_length_c [4.3763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ho6TcPb2] _chemical_formula_sum '[Ho6 Tc1 Pb2]' _cell_volume [250.7583] _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 [ Ho Ho0 3 0.0000 0.2387 0.0000 1 Ho Ho1 3 0.0000 0.6034 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.3333 0.6667 0.0000 1 ]
agm004593647
Bi2Hg2Pd7Tl
data_[Tl2Hg4Bi4Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6205] _cell_length_b [5.5296] _cell_length_c [15.9414] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlHg2Bi2Pd7] _chemical_formula_sum '[Tl2 Hg4 Bi4 Pd14]' _cell_volume [491.1455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0955 0.5000 0.2629 1 Bi Bi2 4 0.1417 0.0000 0.3849 1 Pd Pd3 8 0.2009 0.2500 0.8654 1 Pd Pd4 4 0.1825 0.5000 0.4447 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
oqmd-6900511
CdDy2Mg3Tl2Y
data_[Dy4Y2Mg6Tl4Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6212] _cell_length_b [13.0823] _cell_length_c [7.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2YMg3Tl2Cd] _chemical_formula_sum '[Dy4 Y2 Mg6 Tl4 Cd2]' _cell_volume [456.5666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.2121 0.2121 1 Y Y1 2 0.0000 0.0000 0.5757 1 Mg Mg2 4 0.5000 0.1199 0.8801 1 Mg Mg3 2 0.5000 0.0000 0.2397 1 Tl Tl4 4 0.5000 0.1667 0.5000 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 ]
agm004507013
Ge3Na2Pt4Sm
data_[Na2Sm1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3889] _cell_length_b [4.3889] _cell_length_c [10.8190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Na2SmGe3Pt4] _chemical_formula_sum '[Na2 Sm1 Ge3 Pt4]' _cell_volume [208.3984] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.7758 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1167 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3414 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm005558801
Li2Pb2Pd3
data_[Li6Pd9Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6724] _cell_length_b [4.6724] _cell_length_c [20.1452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Pd3Pb2] _chemical_formula_sum '[Li6 Pd9 Pb6]' _cell_volume [380.8702] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.1358 1 Pd Pd1 6 0.0000 0.0000 0.2732 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 Pb Pb3 6 0.0000 0.0000 0.4152 1 ]
agm001613139
CCa2CuIr
data_[Ca2Cu1Ir1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0948] _cell_length_b [5.0948] _cell_length_c [3.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2CuIrC] _chemical_formula_sum '[Ca2 Cu1 Ir1 C1]' _cell_volume [99.6988] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm003392865
InLa2Tm2
data_[La6Tm6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1297] _cell_length_b [5.1297] _cell_length_c [25.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2Tm2In] _chemical_formula_sum '[La6 Tm6 In3]' _cell_volume [574.7320] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.4350 1 Tm Tm1 6 0.0000 0.0000 0.3003 1 In In2 3 0.0000 0.0000 0.0000 1 ]
agm001259214
AcBiGe
data_[Ac1Ge1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0033] _cell_length_b [5.0033] _cell_length_c [4.4205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcGeBi] _chemical_formula_sum '[Ac1 Ge1 Bi1]' _cell_volume [95.8351] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.3200 1 Ge Ge1 1 0.3333 0.6667 0.8829 1 Bi Bi2 1 0.6667 0.3333 0.7971 1 ]
agm001087347
Be2DyPm
data_[Pm4Dy4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9025] _cell_length_b [6.9025] _cell_length_c [6.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmDyBe2] _chemical_formula_sum '[Pm4 Dy4 Be8]' _cell_volume [328.8667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Be Be2 8 0.2500 0.2500 0.2500 1 ]
agm004433671
BrCrTa2
data_[Ta6Cr3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1447] _cell_length_b [3.1447] _cell_length_c [26.9474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ta2CrBr] _chemical_formula_sum '[Ta6 Cr3 Br3]' _cell_volume [230.7843] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.7506 1 Ta Ta1 3 0.0000 0.0000 0.9976 1 Cr Cr2 3 0.0000 0.0000 0.2607 1 Br Br3 3 0.0000 0.0000 0.4912 1 ]
agm004137458
AgW
data_[Ag2W2] 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 [Pmma] _cell_length_a [4.6503] _cell_length_b [2.7274] _cell_length_c [5.2747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [AgW] _chemical_formula_sum '[Ag2 W2]' _cell_volume [66.8987] _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 0.2500 0.0000 0.3630 1 W W1 2 0.2500 0.5000 0.8689 1 ]
agm001303041
NpPdPtPu
data_[Pu4Np4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Np 1.3600 1.7500 1.0000 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0066] _cell_length_b [7.0066] _cell_length_c [7.0066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuNpPdPt] _chemical_formula_sum '[Pu4 Np4 Pd4 Pt4]' _cell_volume [343.9675] _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 0.7500 1 Np Np1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm001511773
Al2CuSbZr
data_[Zr1Al2Cu1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1908] _cell_length_b [5.1908] _cell_length_c [4.6501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrAl2CuSb] _chemical_formula_sum '[Zr1 Al2 Cu1 Sb1]' _cell_volume [125.2947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 ]
agm002638063
BCdCu2
data_[Cd4Cu8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9176] _cell_length_b [5.9176] _cell_length_c [5.9176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdCu2B] _chemical_formula_sum '[Cd4 Cu8 B4]' _cell_volume [207.2259] _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 [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm002960023
Al2Be2Cl
data_[Be4Al4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1577] _cell_length_b [7.1577] _cell_length_c [2.9183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2Al2Cl] _chemical_formula_sum '[Be4 Al4 Cl2]' _cell_volume [149.5111] _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 [ Be Be0 4 0.1034 0.3966 0.0000 1 Al Al1 4 0.1912 0.6912 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
agm002774840
O2ScZn
data_[Sc3Zn3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1618] _cell_length_b [3.1618] _cell_length_c [18.4200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScZnO2] _chemical_formula_sum '[Sc3 Zn3 O6]' _cell_volume [159.4704] _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 [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1087 1 ]
agm001809216
CoGe2Na
data_[Na1Co1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9153] _cell_length_b [2.9153] _cell_length_c [7.8467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCoGe2] _chemical_formula_sum '[Na1 Co1 Ge2]' _cell_volume [66.6899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.1901 1 ]
agm002552466
AsNi3Se
data_[Ni3As1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3741] _cell_length_b [4.3741] _cell_length_c [4.3741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ni3AsSe] _chemical_formula_sum '[Ni3 As1 Se1]' _cell_volume [83.6877] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 3 0.0000 0.0000 0.5000 1 As As1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 ]
oqmd-3898280
BBi2Fe
data_[Fe4Bi8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8207] _cell_length_b [6.8207] _cell_length_c [6.8207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeBi2B] _chemical_formula_sum '[Fe4 Bi8 B4]' _cell_volume [317.3167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 B B3 4 0.2500 0.2500 0.7500 1 ]
agm002988544
Li2Na2Sn
data_[Na4Li4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4400] _cell_length_b [8.4400] _cell_length_c [3.4490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Li2Sn] _chemical_formula_sum '[Na4 Li4 Sn2]' _cell_volume [245.6826] _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 4 0.1330 0.3670 0.0000 1 Li Li1 4 0.1715 0.6715 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
agm002896168
Ba2PbTc
data_[Ba8Tc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.5237] _cell_length_b [11.5237] _cell_length_c [5.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2TcPb] _chemical_formula_sum '[Ba8 Tc4 Pb4]' _cell_volume [715.4674] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0789 0.2500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm004309220
HgTa2Te
data_[Ta4Hg2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3657] _cell_length_b [4.8580] _cell_length_c [10.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ta2HgTe] _chemical_formula_sum '[Ta4 Hg2 Te2]' _cell_volume [165.0256] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.9744 1 Ta Ta1 2 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.5000 0.7511 1 Te Te3 2 0.0000 0.0000 0.5244 1 ]
agm001194878
GaRe5
data_[Ga2Re10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4001] _cell_length_b [13.6623] _cell_length_c [2.9733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [GaRe5] _chemical_formula_sum '[Ga2 Re10]' _cell_volume [178.7407] _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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.1529 0.5000 1 Re Re2 4 0.0000 0.3187 0.0000 1 Re Re3 2 0.0000 0.5000 0.5000 1 ]
agm003021999
Cd2Os2Tc
data_[Cd4Tc2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4161] _cell_length_b [6.4161] _cell_length_c [4.5142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2TcOs2] _chemical_formula_sum '[Cd4 Tc2 Os4]' _cell_volume [185.8323] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1782 0.6782 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1317 0.3683 0.0000 1 ]
agm003745663
GaLa4Pd
data_[La16Ga4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9534] _cell_length_b [14.3378] _cell_length_c [6.1066] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La4GaPd] _chemical_formula_sum '[La16 Ga4 Pd4]' _cell_volume [704.0305] _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 0.1203 0.1935 0.0796 1 La La1 8 0.2049 0.4263 0.3275 1 Ga Ga2 4 0.0000 0.3807 0.7500 1 Pd Pd3 4 0.0000 0.0036 0.7500 1 ]
agm005741693
Pt2SnY
data_[Y2Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8214] _cell_length_b [4.3373] _cell_length_c [7.0938] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7410] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YSnPt2] _chemical_formula_sum '[Y2 Sn2 Pt4]' _cell_volume [165.1876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2726 0.7500 0.0709 1 Sn Sn1 2 0.3215 0.7500 0.5970 1 Pt Pt2 2 0.1627 0.2500 0.7556 1 Pt Pt3 2 0.1745 0.2500 0.3228 1 ]
agm004523951
Cd3PbSn4Sr2
data_[Sr2Cd3Sn4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.9808] _cell_length_b [4.9808] _cell_length_c [12.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Cd3Sn4Pb] _chemical_formula_sum '[Sr2 Cd3 Sn4 Pb1]' _cell_volume [306.7956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.7620 1 Cd Cd1 2 0.0000 0.5000 0.1314 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.0000 0.5000 0.3565 1 Sn Sn4 1 0.0000 0.0000 0.0000 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 Pb Pb6 1 0.5000 0.5000 0.5000 1 ]
agm004883233
CaP2S8Sc
data_[Ca1Sc1P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.9378] _cell_length_b [5.9378] _cell_length_c [8.7101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [CaSc(PS4)2] _chemical_formula_sum '[Ca1 Sc1 P2 S8]' _cell_volume [265.9546] _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 Sc Sc1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3333 0.6667 0.7539 1 S S3 6 0.0006 0.3292 0.6933 1 S S4 2 0.3333 0.6667 0.9883 1 ]
agm004854774
Ba4I2SiTe
data_[Ba4Si1Te1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.7232] _cell_length_b [4.9731] _cell_length_c [8.8798] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba4SiTeI2] _chemical_formula_sum '[Ba4 Si1 Te1 I2]' _cell_volume [364.4650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2604 0.0000 0.7112 1 Ba Ba1 2 0.2790 0.5000 0.2895 1 Si Si2 1 0.5000 0.0000 0.5000 1 Te Te3 1 0.0000 0.5000 0.5000 1 I I4 1 0.0000 0.0000 0.0000 1 I I5 1 0.5000 0.5000 0.0000 1 ]
agm005568899
Ac2Nd2Pm7
data_[Ac4Pm14Nd4] 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 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5524] _cell_length_b [12.1034] _cell_length_c [6.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3888] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Pm7Nd2] _chemical_formula_sum '[Ac4 Pm14 Nd4]' _cell_volume [812.6663] _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 0.2294 0.0000 0.5858 1 Pm Pm1 8 0.1707 0.2368 0.1626 1 Pm Pm2 4 0.0870 0.5000 0.8041 1 Pm Pm3 2 0.0000 0.0000 0.0000 1 Nd Nd4 4 0.0000 0.2286 0.5000 1 ]
agm006113538
Ca6In5Mg
data_[Ca12Mg2In10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4617] _cell_length_b [16.4495] _cell_length_c [7.7125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca6MgIn5] _chemical_formula_sum '[Ca12 Mg2 In10]' _cell_volume [692.9066] _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 8 0.0000 0.1692 0.2503 1 Ca Ca1 4 0.0000 0.5000 0.2564 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.3336 0.5000 1 In In4 4 0.0000 0.3402 0.0000 1 In In5 2 0.0000 0.0000 0.5000 1 ]
agm003946763
LiPtSi2
data_[Li3Si6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8952] _cell_length_b [2.8952] _cell_length_c [24.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiSi2Pt] _chemical_formula_sum '[Li3 Si6 Pt3]' _cell_volume [180.0761] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.0000 0.2467 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
agm001363832
ErGaMgSm
data_[Sm4Er4Mg4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3447] _cell_length_b [7.3447] _cell_length_c [7.3447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmErMgGa] _chemical_formula_sum '[Sm4 Er4 Mg4 Ga4]' _cell_volume [396.2071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
agm005010624
Au2LiYZn
data_[Li1Y1Zn1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3712] _cell_length_b [4.3712] _cell_length_c [6.6466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiYZnAu2] _chemical_formula_sum '[Li1 Y1 Zn1 Au2]' _cell_volume [109.9829] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3333 0.6667 0.6290 1 Y Y1 1 0.0000 0.0000 0.0047 1 Zn Zn2 1 0.6667 0.3333 0.3627 1 Au Au3 1 0.3333 0.6667 0.2406 1 Au Au4 1 0.6667 0.3333 0.7630 1 ]
mp-1202499
BaO11Ru5Zn
data_[Ba8Zn8Ru40O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [11.8693] _cell_length_b [11.8693] _cell_length_c [13.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [BaZnRu5O11] _chemical_formula_sum '[Ba8 Zn8 Ru40 O88]' _cell_volume [1701.4051] _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 [ Ba Ba0 6 0.1596 0.8291 0.2500 1 Ba Ba1 2 0.3333 0.6667 0.7500 1 Zn Zn2 6 0.1582 0.8272 0.7500 1 Zn Zn3 2 0.3333 0.6667 0.2500 1 Ru Ru4 12 0.0010 0.4956 0.6512 1 Ru Ru5 12 0.0277 0.2675 0.0012 1 Ru Ru6 12 0.2447 0.7545 0.5008 1 Ru Ru7 4 0.0000 0.0000 0.1487 1 O O8 12 0.0685 0.8972 0.0771 1 O O9 12 0.0736 0.6650 0.0724 1 O O10 12 0.0920 0.4235 0.0891 1 O O11 12 0.1405 0.8125 0.5827 1 O O12 12 0.1699 0.5862 0.5765 1 O O13 6 0.0604 0.9162 0.7500 1 O O14 6 0.0706 0.6408 0.7500 1 O O15 6 0.0804 0.4248 0.7500 1 O O16 6 0.1469 0.5868 0.2500 1 O O17 4 0.3333 0.6667 0.4283 1 ]
agm004593201
As2Ni7P2U
data_[U2Ni14As4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3540] _cell_length_b [5.2599] _cell_length_c [12.0990] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2295] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UNi7(AsP)2] _chemical_formula_sum '[U2 Ni14 As4 P4]' _cell_volume [339.7968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.1013 0.2451 0.7318 1 Ni Ni2 4 0.1598 0.5000 0.4197 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 As As4 4 0.1780 0.0000 0.3971 1 P P5 4 0.1261 0.5000 0.1707 1 ]
agm001007683
AlCsO
data_[Cs3Al3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.7315] _cell_length_b [6.7315] _cell_length_c [7.3850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [154] _chemical_formula_structural [CsAlO] _chemical_formula_sum '[Cs3 Al3 O3]' _cell_volume [289.8096] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.6229 0.3333 1 Al Al1 3 0.0000 0.7793 0.8333 1 O O2 3 0.0000 0.1258 0.3333 1 ]
agm001425765
Cd2MnNP
data_[Mn1Cd2P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3717] _cell_length_b [5.3717] _cell_length_c [3.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCd2PN] _chemical_formula_sum '[Mn1 Cd2 P1 N1]' _cell_volume [96.6500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003742722
Cl4NiTl
data_[Tl1Ni1Cl4] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.5510] _cell_length_b [3.6149] _cell_length_c [7.5924] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlNiCl4] _chemical_formula_sum '[Tl1 Ni1 Cl4]' _cell_volume [166.9613] _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 0.5000 0.5000 1 Ni Ni1 1 0.5000 0.0000 0.0000 1 Cl Cl2 2 0.2464 0.5000 0.9611 1 Cl Cl3 2 0.4324 0.0000 0.6914 1 ]
agm005866682
CdRhSm4
data_[Sm64Cd16Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [13.8776] _cell_length_b [13.8776] _cell_length_c [13.8776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sm4CdRh] _chemical_formula_sum '[Sm64 Cd16 Rh16]' _cell_volume [2672.6726] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 24 0.0000 0.0000 0.1897 1 Sm Sm1 24 0.0631 0.2500 0.7500 1 Sm Sm2 16 0.1506 0.1506 0.3494 1 Cd Cd3 16 0.0805 0.0805 0.5805 1 Rh Rh4 16 0.1423 0.1423 0.1423 1 ]
agm003691278
Ga6Ho12N
data_[Ho36Ga18N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.4847] _cell_length_b [11.4847] _cell_length_c [12.6878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho12Ga6N] _chemical_formula_sum '[Ho36 Ga18 N3]' _cell_volume [1449.2863] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 18 0.0326 0.8420 0.3860 1 Ho Ho1 18 0.0343 0.1839 0.8901 1 Ga Ga2 18 0.0027 0.6078 0.2504 1 N N3 3 0.0000 0.0000 0.0000 1 ]
agm003754821
Hf4HgO
data_[Hf16Hg4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4242] _cell_length_b [13.9396] _cell_length_c [5.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Hf4HgO] _chemical_formula_sum '[Hf16 Hg4 O4]' _cell_volume [494.1489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0959 0.2206 0.0730 1 Hf Hf1 8 0.2331 0.4182 0.3532 1 Hg Hg2 4 0.0000 0.4009 0.7500 1 O O3 4 0.0000 0.1055 0.2500 1 ]
agm001657472
HHf2MnMo
data_[Hf2Mn1Mo1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5930] _cell_length_b [4.5930] _cell_length_c [3.3650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2MnMoH] _chemical_formula_sum '[Hf2 Mn1 Mo1 H1]' _cell_volume [70.9862] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm005995941
PdPt2Sb8
data_[Sb16Pd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2571] _cell_length_b [4.7178] _cell_length_c [8.9754] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sb8PdPt2] _chemical_formula_sum '[Sb16 Pd2 Pt4]' _cell_volume [637.5121] _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 0.0512 0.5000 0.8686 1 Sb Sb1 4 0.0800 0.0000 0.6429 1 Sb Sb2 4 0.1294 0.5000 0.3743 1 Sb Sb3 4 0.1720 0.0000 0.2185 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 Pt Pt5 4 0.1534 0.5000 0.6798 1 ]
oqmd-9772859
GaInNa4Pt2
data_[Na4In1Ga1Pt2] 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 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7483] _cell_length_b [4.7483] _cell_length_c [6.8288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Na4InGaPt2] _chemical_formula_sum '[Na4 In1 Ga1 Pt2]' _cell_volume [153.9638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.2357 1 Na Na1 1 0.0000 0.0000 0.5000 1 Na Na2 1 0.5000 0.5000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 Ga Ga4 1 0.0000 0.0000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.7630 1 ]
agm001342560
AlAuCuNd
data_[Nd4Al4Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8305] _cell_length_b [6.8305] _cell_length_c [6.8305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdAlCuAu] _chemical_formula_sum '[Nd4 Al4 Cu4 Au4]' _cell_volume [318.6839] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm001625287
CdKNiSr2
data_[K1Sr2Cd1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8692] _cell_length_b [5.8692] _cell_length_c [5.2991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSr2CdNi] _chemical_formula_sum '[K1 Sr2 Cd1 Ni1]' _cell_volume [182.5395] _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 Sr Sr1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
agm003919212
In2SbTl
data_[Tl2In4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5583] _cell_length_b [5.6242] _cell_length_c [11.5504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlIn2Sb] _chemical_formula_sum '[Tl2 In4 Sb2]' _cell_volume [231.1565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.2436 1 In In1 2 0.0000 0.0000 0.0136 1 In In2 2 0.0000 0.5000 0.7586 1 Sb Sb3 2 0.0000 0.0000 0.4842 1 ]
agm004758055
GaHoMg2Ni2
data_[Ho2Mg4Ga2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9357] _cell_length_b [4.9357] _cell_length_c [9.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoMg2GaNi2] _chemical_formula_sum '[Ho2 Mg4 Ga2 Ni4]' _cell_volume [241.3972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.2293 1 ]
agm005655069
As3Tb2Th
data_[Tb8Th4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0917] _cell_length_b [4.1534] _cell_length_c [10.1612] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2ThAs3] _chemical_formula_sum '[Tb8 Th4 As12]' _cell_volume [643.3233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1687 0.0000 0.3344 1 Tb Tb1 4 0.1698 0.5000 0.8355 1 Th Th2 2 0.0000 0.0000 0.5000 1 Th Th3 2 0.0000 0.5000 0.0000 1 As As4 4 0.0293 0.0000 0.8053 1 As As5 4 0.1404 0.5000 0.5272 1 As As6 4 0.1952 0.5000 0.1400 1 ]
agm004086708
Mo2TcZn
data_[Zn2Tc2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1749] _cell_length_b [4.3176] _cell_length_c [8.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnTcMo2] _chemical_formula_sum '[Zn2 Tc2 Mo4]' _cell_volume [121.3145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.2367 1 ]
agm001585497
FeReTa2Y
data_[Y1Ta2Fe1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8392] _cell_length_b [4.8392] _cell_length_c [5.3524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTa2FeRe] _chemical_formula_sum '[Y1 Ta2 Fe1 Re1]' _cell_volume [125.3390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.0000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 Re Re3 1 0.0000 0.0000 0.0000 1 ]
agm002594181
Ag3ScV
data_[Sc1V1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8980] _cell_length_b [4.8980] _cell_length_c [4.8980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScVAg3] _chemical_formula_sum '[Sc1 V1 Ag3]' _cell_volume [117.5057] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
agm005976951
F8SiTl3
data_[Tl6Si2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.1660] _cell_length_b [9.1933] _cell_length_c [7.4100] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl3SiF8] _chemical_formula_sum '[Tl6 Si2 F16]' _cell_volume [481.2347] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.4957 0.2460 0.5076 1 Tl Tl1 2 0.4564 0.0000 0.9891 1 Si Si2 2 0.4733 0.5000 0.0299 1 F F3 4 0.0790 0.1517 0.1461 1 F F4 4 0.3483 0.1750 0.7370 1 F F5 2 0.0152 0.5000 0.3268 1 F F6 2 0.0854 0.0000 0.8894 1 F F7 2 0.2676 0.5000 0.8140 1 F F8 2 0.3553 0.5000 0.1677 1 ]
oqmd-9689173
Dy3Ga8Rh3
data_[Dy6Ga16Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2077] _cell_length_b [9.7829] _cell_length_c [12.3444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy3Ga8Rh3] _chemical_formula_sum '[Dy6 Ga16 Rh6]' _cell_volume [508.1394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3296 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.2829 0.1230 1 Ga Ga3 8 0.0000 0.3701 0.3305 1 Rh Rh4 4 0.0000 0.2207 0.5000 1 Rh Rh5 2 0.0000 0.5000 0.0000 1 ]
agm003589207
Ge12NdOs4
data_[Nd2Ge24Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.7577] _cell_length_b [8.7577] _cell_length_c [8.7577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Nd(Ge3Os)4] _chemical_formula_sum '[Nd2 Ge24 Os8]' _cell_volume [671.6973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Ge Ge1 24 0.0000 0.1558 0.3401 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
agm001552538
AgH2HfSn
data_[Hf1Ag1Sn1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9412] _cell_length_b [3.9412] _cell_length_c [5.7776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAgSnH2] _chemical_formula_sum '[Hf1 Ag1 Sn1 H2]' _cell_volume [89.7457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
agm005924162
Cd3Er4Y
data_[Y3Er12Cd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2956] _cell_length_b [5.2956] _cell_length_c [26.9072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YEr4Cd3] _chemical_formula_sum '[Y3 Er12 Cd9]' _cell_volume [653.4793] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1298 1 Er Er2 6 0.0000 0.0000 0.3872 1 Cd Cd3 6 0.0000 0.0000 0.7396 1 Cd Cd4 3 -0.0000 -0.0000 0.5000 1 ]
agm003358868
Ga9Os2Y3
data_[Y6Ga18Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2736] _cell_length_b [9.4432] _cell_length_c [12.5146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3Ga9Os2] _chemical_formula_sum '[Y6 Ga18 Os4]' _cell_volume [505.0497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.2984 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.2845 0.1317 1 Ga Ga3 8 0.0000 0.3637 0.3476 1 Ga Ga4 2 0.0000 0.5000 0.0000 1 Os Os5 4 0.0000 0.1736 0.5000 1 ]
agm002836520
HO2V
data_[V4H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1245] _cell_length_b [4.1245] _cell_length_c [8.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VHO2] _chemical_formula_sum '[V4 H4 O8]' _cell_volume [151.5625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2124 0.2500 0.6250 1 ]
agm005642913
Ho6Pd2Y
data_[Y2Ho12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0289] _cell_length_b [3.6681] _cell_length_c [10.7770] _cell_angle_alpha [90.0000] _cell_angle_beta [129.1695] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y(Ho3Pd)2] _chemical_formula_sum '[Y2 Ho12 Pd4]' _cell_volume [491.2451] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0323 0.0000 0.1896 1 Ho Ho2 4 0.1943 0.5000 0.5548 1 Ho Ho3 4 0.2139 0.5000 0.1105 1 Pd Pd4 4 0.0954 0.5000 0.7692 1 ]
agm002836875
CCl2H
data_[H8C8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.2595] _cell_length_b [9.2595] _cell_length_c [9.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HCCl2] _chemical_formula_sum '[H8 C8 Cl16]' _cell_volume [793.9011] _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 [ H H0 8 0.0000 0.0000 0.5000 1 C C1 8 0.0000 0.0000 0.0000 1 Cl Cl2 16 0.1250 0.1250 0.1250 1 ]
agm001986305
BiHoSn2
data_[Ho3Sn6Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0485] _cell_length_b [5.0485] _cell_length_c [23.4179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoSn2Bi] _chemical_formula_sum '[Ho3 Sn6 Bi3]' _cell_volume [516.9050] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 -0.0000 -0.0000 0.5000 1 Sn Sn1 6 0.0000 0.0000 0.8772 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 ]
agm002064944
FePdSb
data_[Fe4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9586] _cell_length_b [3.9586] _cell_length_c [13.1730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [FeSbPd] _chemical_formula_sum '[Fe4 Sb4 Pd4]' _cell_volume [206.4234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.5000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3503 1 Pd Pd2 4 0.0000 0.0000 0.1409 1 ]
agm002187711
CuMnSi
data_[Mn3Cu3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.1504] _cell_length_b [6.1504] _cell_length_c [3.4357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [MnCuSi] _chemical_formula_sum '[Mn3 Cu3 Si3]' _cell_volume [112.5500] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.5979 0.5000 1 Cu Cu1 3 0.0000 0.2565 0.0000 1 Si Si2 2 0.3333 0.6667 0.0000 1 Si Si3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6397979
AuBiCl6Rb2
data_[Rb8Bi4Au4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7947] _cell_length_b [10.7947] _cell_length_c [10.7947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BiAuCl6] _chemical_formula_sum '[Rb8 Bi4 Au4 Cl24]' _cell_volume [1257.8649] _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 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2481 1 ]
agm003759357
Ca5CdHg
data_[Ca20Cd4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.1465] _cell_length_b [7.3307] _cell_length_c [11.6497] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca5CdHg] _chemical_formula_sum '[Ca20 Cd4 Hg4]' _cell_volume [1015.3415] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1232 0.3635 0.5186 1 Ca Ca1 8 0.2126 0.1779 0.1613 1 Ca Ca2 4 0.0000 0.1137 0.7500 1 Cd Cd3 4 0.0000 0.4457 0.2500 1 Hg Hg4 4 0.0000 0.0000 0.0000 1 ]
agm002973362
Cu2MoNb2
data_[Nb4Cu4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8672] _cell_length_b [6.8672] _cell_length_c [3.2896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb2Cu2Mo] _chemical_formula_sum '[Nb4 Cu4 Mo2]' _cell_volume [155.1282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1811 0.6811 0.5000 1 Cu Cu1 4 0.1203 0.3797 0.0000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
agm002671115
FPbTl2
data_[Tl8Pb4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4372] _cell_length_b [7.4372] _cell_length_c [7.4372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2PbF] _chemical_formula_sum '[Tl8 Pb4 F4]' _cell_volume [411.3646] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm002220497
Fe3MgSr
data_[Sr2Mg2Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2046] _cell_length_b [4.2046] _cell_length_c [9.6441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrMgFe3] _chemical_formula_sum '[Sr2 Mg2 Fe6]' _cell_volume [170.4978] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.3880 1 Fe Fe3 2 0.0000 0.5000 0.2500 1 ]
agm005778848
Co5HoPu
data_[Ho4Pu4Co20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.2728] _cell_length_b [4.8927] _cell_length_c [10.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoPuCo5] _chemical_formula_sum '[Ho4 Pu4 Co20]' _cell_volume [415.4642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2430 0.7500 0.5683 1 Pu Pu1 4 0.1306 0.7500 0.8744 1 Co Co2 8 0.0699 0.5013 0.3112 1 Co Co3 4 0.0505 0.7500 0.1061 1 Co Co4 4 0.0661 0.2500 0.5139 1 Co Co5 4 0.1890 0.2500 0.7380 1 ]