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agm005124106
Sb2ThTm
data_[Tm3Th3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3691] _cell_length_b [4.3691] _cell_length_c [22.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TmThSb2] _chemical_formula_sum '[Tm3 Th3 Sb6]' _cell_volume [374.3902] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.0000 0.5033 1 Th Th1 3 0.0000 0.0000 0.3306 1 Sb Sb2 3 0.0000 0.0000 0.7523 1 Sb Sb3 3 0.0000 0.0000 0.9137 1 ]
agm004484792
AlF6HRb2
data_[Rb4Al2H2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1930] _cell_length_b [5.1930] _cell_length_c [10.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2AlHF6] _chemical_formula_sum '[Rb4 Al2 H2 F12]' _cell_volume [274.2271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2417 0.2417 0.5000 1 F F4 4 0.0000 0.0000 0.1761 1 ]
agm005789497
Cl4GaTm
data_[Tm2Ga2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9008] _cell_length_b [4.0053] _cell_length_c [7.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmGaCl4] _chemical_formula_sum '[Tm2 Ga2 Cl8]' _cell_volume [391.4975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.5000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.1094 0.5000 0.8149 1 Cl Cl3 4 0.1140 0.0000 0.4065 1 ]
agm002834280
GeIr2Te
data_[Ge4Te4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5263] _cell_length_b [5.5263] _cell_length_c [12.2009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeTeIr2] _chemical_formula_sum '[Ge4 Te4 Ir8]' _cell_volume [372.6113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2250 0.2500 0.6250 1 ]
agm004227655
Ir2LaP
data_[La2P2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0427] _cell_length_b [4.0427] _cell_length_c [8.9774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaPIr2] _chemical_formula_sum '[La2 P2 Ir4]' _cell_volume [146.7190] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.2500 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]
agm002590255
PtSc3Tc
data_[Sc3Tc1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9754] _cell_length_b [4.9754] _cell_length_c [4.9754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3TcPt] _chemical_formula_sum '[Sc3 Tc1 Pt1]' _cell_volume [123.1624] _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 3 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
agm005655202
Rh9Sn6Sr2
data_[Sr2Sn6Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.9361] _cell_length_b [5.9361] _cell_length_c [12.1713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Sr2(Sn2Rh3)3] _chemical_formula_sum '[Sr2 Sn6 Rh9]' _cell_volume [371.4207] _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 0.0000 0.2812 1 Sn Sn1 4 0.3333 0.6667 0.6652 1 Sn Sn2 2 0.3333 0.6667 0.0000 1 Rh Rh3 6 0.0000 0.5000 0.1677 1 Rh Rh4 3 0.0000 0.5000 0.5000 1 ]
agm001698409
AlBF2O
data_[Al1B1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5337] _cell_length_b [4.5337] _cell_length_c [2.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlBOF2] _chemical_formula_sum '[Al1 B1 O1 F2]' _cell_volume [53.8937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
oqmd-8491799
EuIS
data_[Eu6S6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7460] _cell_length_b [4.7460] _cell_length_c [33.1870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuSI] _chemical_formula_sum '[Eu6 S6 I6]' _cell_volume [647.3708] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 6 0.0000 0.0000 0.3914 1 S S1 6 0.0000 0.0000 0.3034 1 I I2 6 0.0000 0.0000 0.1135 1 ]
agm001443381
LaN2PSc
data_[La1Sc1P1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 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 [4.0812] _cell_length_b [4.0812] _cell_length_c [9.9059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaScPN2] _chemical_formula_sum '[La1 Sc1 P1 N2]' _cell_volume [164.9942] _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 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm005922518
HfPtRh3
data_[Hf4Pt4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7245] _cell_length_b [4.1652] _cell_length_c [5.5358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4964] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfPtRh3] _chemical_formula_sum '[Hf4 Pt4 Rh12]' _cell_volume [316.4427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1190 0.5000 0.5029 1 Rh Rh1 4 0.0020 0.0000 0.7479 1 Rh Rh2 4 0.0992 0.5000 0.9987 1 Pt Pt3 4 0.1922 0.0000 0.2376 1 Rh Rh4 4 0.1926 0.0000 0.7608 1 ]
agm005458910
Li4MgRe
data_[Li16Mg4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1083] _cell_length_b [7.1083] _cell_length_c [7.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MgRe] _chemical_formula_sum '[Li16 Mg4 Re4]' _cell_volume [359.1640] _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 16 0.1271 0.1271 0.6271 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm002804127
BrCd2Sn
data_[Cd8Sn4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7776] _cell_length_b [6.7776] _cell_length_c [12.9199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cd2SnBr] _chemical_formula_sum '[Cd8 Sn4 Br4]' _cell_volume [593.4768] _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 8 0.2330 0.2500 0.1250 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm004224513
CaPSr
data_[Sr2Ca2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7487] _cell_length_b [3.7487] _cell_length_c [13.7783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrCaP] _chemical_formula_sum '[Sr2 Ca2 P2]' _cell_volume [193.6193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.7168 1 Ca Ca1 2 0.0000 0.0000 0.9422 1 P P2 2 0.0000 0.0000 0.3410 1 ]
agm003461001
Au2TlTm4
data_[Tm12Tl3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7942] _cell_length_b [4.7942] _cell_length_c [29.2445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4TlAu2] _chemical_formula_sum '[Tm12 Tl3 Au6]' _cell_volume [582.1243] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.2021 1 Tm Tm1 6 0.0000 0.0000 0.3829 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.1026 1 ]
agm005654496
Cu2Li5Zn5
data_[Li10Zn10Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5222] _cell_length_b [4.3948] _cell_length_c [11.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0839] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5Zn5Cu2] _chemical_formula_sum '[Li10 Zn10 Cu4]' _cell_volume [361.8517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1912 0.5000 0.0811 1 Li Li1 4 0.2323 0.0000 0.6767 1 Li Li2 2 0.0000 0.5000 0.5000 1 Zn Zn3 4 0.1070 0.5000 0.8020 1 Zn Zn4 4 0.1426 0.0000 0.4390 1 Zn Zn5 2 0.0000 0.0000 0.0000 1 Cu Cu6 4 0.0624 0.0000 0.2163 1 ]
agm005501430
Pt2Ru
data_[Ru3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6098] _cell_length_b [7.6098] _cell_length_c [2.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [RuPt2] _chemical_formula_sum '[Ru3 Pt6]' _cell_volume [137.7072] _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 [ Ru Ru0 2 0.3333 0.6667 0.0000 1 Ru Ru1 1 0.0000 0.0000 0.5000 1 Pt Pt2 3 0.0000 0.2997 0.0000 1 Pt Pt3 3 0.0000 0.6315 0.5000 1 ]
agm003962757
BrNiSe
data_[Ni2Se2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0581] _cell_length_b [3.0581] _cell_length_c [15.6100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NiSeBr] _chemical_formula_sum '[Ni2 Se2 Br2]' _cell_volume [145.9800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.2878 1 Se Se1 2 0.0000 0.0000 0.7276 1 Br Br2 2 0.0000 0.0000 0.9846 1 ]
agm004144736
CaLa2Mg
data_[Ca4La8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1955] _cell_length_b [8.1955] _cell_length_c [8.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaLa2Mg] _chemical_formula_sum '[Ca4 La8 Mg4]' _cell_volume [550.4644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.2500 1 Mg Mg3 4 0.2500 0.2500 0.7500 1 ]
oqmd-9598379
AlOPYb
data_[Yb2Al2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0105] _cell_length_b [4.0105] _cell_length_c [9.2738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [YbAlPO] _chemical_formula_sum '[Yb2 Al2 P2 O2]' _cell_volume [149.1617] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0619 1 P P2 2 0.0000 0.5000 0.3069 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004538541
PbPd4Sb3Sr2
data_[Sr2Sb3Pd4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7081] _cell_length_b [4.7081] _cell_length_c [10.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Sb3Pd4Pb] _chemical_formula_sum '[Sr2 Sb3 Pd4 Pb1]' _cell_volume [243.0612] _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 0.7629 1 Sb Sb1 2 0.0000 0.5000 0.1229 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.3620 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 Pb Pb6 1 0.5000 0.5000 0.5000 1 ]
agm004882402
Ga2I8InSn
data_[In1Ga2Sn1I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [7.5722] _cell_length_b [7.5722] _cell_length_c [10.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [InGa2SnI8] _chemical_formula_sum '[In1 Ga2 Sn1 I8]' _cell_volume [539.9389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.3333 0.6667 0.7670 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 I I3 6 0.0010 0.6747 0.3116 1 I I4 2 0.3333 0.6667 0.0077 1 ]
agm002448902
ClKSc3
data_[K1Sc3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3403] _cell_length_b [5.3403] _cell_length_c [5.3403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSc3Cl] _chemical_formula_sum '[K1 Sc3 Cl1]' _cell_volume [152.3008] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm003972763
Ni2TaZn
data_[Ta1Zn1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7429] _cell_length_b [3.5288] _cell_length_c [5.5733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaZnNi2] _chemical_formula_sum '[Ta1 Zn1 Ni2]' _cell_volume [53.9447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.4761 1 Zn Zn1 1 0.5000 0.5000 0.7902 1 Ni Ni2 1 0.0000 0.0000 0.9958 1 Ni Ni3 1 0.5000 0.5000 0.2378 1 ]
agm003538482
AgNi9Pr2
data_[Pr6Ni27Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9908] _cell_length_b [4.9908] _cell_length_c [24.5075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Ni9Ag] _chemical_formula_sum '[Pr6 Ni27 Ag3]' _cell_volume [528.6581] _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 6 0.0000 0.0000 0.1336 1 Ni Ni1 18 0.0009 0.5004 0.0793 1 Ni Ni2 6 0.0000 0.0000 0.3326 1 Ni Ni3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 3 0.0000 0.0000 0.0000 1 ]
agm004530075
Ag3Ca2MgZn4
data_[Ca2Mg1Zn4Ag3] 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 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1049] _cell_length_b [4.1049] _cell_length_c [12.4904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2MgZn4Ag3] _chemical_formula_sum '[Ca2 Mg1 Zn4 Ag3]' _cell_volume [210.4612] _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 0.7568 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.3496 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Ag Ag5 2 0.0000 0.5000 0.1409 1 Ag Ag6 1 0.0000 0.0000 0.5000 1 ]
agm004865186
LaNd4Pm2Th
data_[La1Pm2Nd4Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.3313] _cell_length_b [3.6676] _cell_length_c [12.2148] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0607] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaPm2Nd4Th] _chemical_formula_sum '[La1 Pm2 Nd4 Th1]' _cell_volume [279.2720] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Pm Pm2 1 0.0000 0.5000 0.5000 1 Nd Nd3 2 0.2515 0.0000 0.7470 1 Nd Nd4 2 0.2586 0.5000 0.2565 1 Th Th5 1 0.5000 0.0000 0.5000 1 ]
agm005819153
Be16Hf2Ir
data_[Hf6Be48Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.6275] _cell_length_b [7.6275] _cell_length_c [11.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2Be16Ir] _chemical_formula_sum '[Hf6 Be48 Ir3]' _cell_volume [557.0286] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.3423 1 Hf Hf1 3 0.0000 0.0000 0.6581 1 Be Be2 18 0.0472 0.3801 0.6647 1 Be Be3 9 0.0023 0.5012 0.1561 1 Be Be4 9 0.1677 0.3354 0.8334 1 Be Be5 9 0.1678 0.3356 0.1768 1 Be Be6 3 0.0000 0.0000 0.1084 1 Ir Ir7 3 0.0000 0.0000 0.9042 1 ]
agm001510670
GeSbTi2W
data_[Ti2Ge1Sb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8561] _cell_length_b [4.8561] _cell_length_c [5.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2GeSbW] _chemical_formula_sum '[Ti2 Ge1 Sb1 W1]' _cell_volume [120.4951] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
agm001436352
ILaSSi2
data_[La1Si2S1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1952] _cell_length_b [5.1952] _cell_length_c [5.2361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSi2SI] _chemical_formula_sum '[La1 Si2 S1 I1]' _cell_volume [141.3249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
agm001340713
CuLaNiSc
data_[La4Sc4Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8584] _cell_length_b [6.8584] _cell_length_c [6.8584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaScCuNi] _chemical_formula_sum '[La4 Sc4 Cu4 Ni4]' _cell_volume [322.6025] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
agm001448880
BHf2PPb
data_[Hf2B1P1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8845] _cell_length_b [4.8845] _cell_length_c [3.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2BPPb] _chemical_formula_sum '[Hf2 B1 P1 Pb1]' _cell_volume [89.5503] _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 B B1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
agm002173781
O4Se3Yb4
data_[Yb8Se6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.9434] _cell_length_b [4.1052] _cell_length_c [13.7838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Yb4Se3O4] _chemical_formula_sum '[Yb8 Se6 O8]' _cell_volume [449.4761] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.2521 0.0000 0.6635 1 Yb Yb1 2 0.0000 0.0000 0.0267 1 Yb Yb2 2 0.5000 0.0000 0.0284 1 Se Se3 4 0.2471 0.0000 0.3736 1 Se Se4 2 0.0000 0.0000 0.2806 1 O O5 4 0.2496 0.0000 0.1027 1 O O6 2 0.0000 0.0000 0.5927 1 O O7 2 0.5000 0.0000 0.5892 1 ]
agm001583745
AlCrInRb2
data_[Rb2Al1Cr1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9006] _cell_length_b [6.9006] _cell_length_c [5.3398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2AlCrIn] _chemical_formula_sum '[Rb2 Al1 Cr1 In1]' _cell_volume [254.2701] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 In In3 1 0.0000 0.0000 0.0000 1 ]
agm005196259
AcNdPrTh
data_[Ac1Pr1Nd1Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7112] _cell_length_b [3.7112] _cell_length_c [10.7415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcPrNdTh] _chemical_formula_sum '[Ac1 Pr1 Nd1 Th1]' _cell_volume [147.9413] _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 0.0724 1 Pr Pr1 1 0.5000 0.5000 0.7979 1 Nd Nd2 1 0.5000 0.5000 0.3443 1 Th Th3 1 0.0000 0.0000 0.5701 1 ]
agm002824632
FTaTe2
data_[Ta4Te8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5378] _cell_length_b [6.5378] _cell_length_c [10.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaTe2F] _chemical_formula_sum '[Ta4 Te8 F4]' _cell_volume [467.8404] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2406 0.2500 0.1250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm003957131
RuSrTe2
data_[Sr1Te2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2178] _cell_length_b [5.2178] _cell_length_c [3.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTe2Ru] _chemical_formula_sum '[Sr1 Te2 Ru1]' _cell_volume [98.2793] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
agm004791179
Al2CeIr4Si
data_[Ce3Al6Si3Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2462] _cell_length_b [4.2462] _cell_length_c [25.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeAl2SiIr4] _chemical_formula_sum '[Ce3 Al6 Si3 Ir12]' _cell_volume [392.2965] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2422 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 Ir Ir3 6 0.0000 0.0000 0.1359 1 Ir Ir4 6 0.0000 0.0000 0.4041 1 ]
agm001510795
CrCuRhTl2
data_[Tl2Cr1Cu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9245] _cell_length_b [4.9245] _cell_length_c [4.7821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2CrCuRh] _chemical_formula_sum '[Tl2 Cr1 Cu1 Rh1]' _cell_volume [115.9682] _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 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
agm001436513
PtRbSn2Ti
data_[Rb1Ti1Sn2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3379] _cell_length_b [5.3379] _cell_length_c [5.2448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTiSn2Pt] _chemical_formula_sum '[Rb1 Ti1 Sn2 Pt1]' _cell_volume [149.4395] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm002713043
InNb2Os
data_[Nb8In4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5860] _cell_length_b [6.5860] _cell_length_c [6.5860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2InOs] _chemical_formula_sum '[Nb8 In4 Os4]' _cell_volume [285.6684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
agm003318409
Ag7Au2Sn2
data_[Ag14Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6012] _cell_length_b [9.8511] _cell_length_c [5.1137] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag7(SnAu)2] _chemical_formula_sum '[Ag14 Sn4 Au4]' _cell_volume [435.2131] _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 8 0.1663 0.2432 0.1600 1 Ag Ag1 4 0.0943 0.5000 0.8020 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2289 0.0000 0.5770 1 Au Au4 4 0.0000 0.2197 0.5000 1 ]
agm003624663
C2ErRe
data_[Er4Re4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6070] _cell_length_b [3.3135] _cell_length_c [10.7913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErReC2] _chemical_formula_sum '[Er4 Re4 C8]' _cell_volume [200.4920] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0982 0.7500 0.8680 1 Re Re1 4 0.1044 0.2500 0.6176 1 C C2 4 0.1522 0.7500 0.2471 1 C C3 4 0.2221 0.7500 0.5155 1 ]
agm004186260
IrKMg2
data_[K2Mg4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1016] _cell_length_b [4.3794] _cell_length_c [16.2426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KMg2Ir] _chemical_formula_sum '[K2 Mg4 Ir2]' _cell_volume [220.6307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.8308 1 Mg Mg1 2 0.0000 0.0000 0.0094 1 Mg Mg2 2 0.0000 0.5000 0.1448 1 Ir Ir3 2 0.0000 0.0000 0.5151 1 ]
agm003708195
PmSbTe3
data_[Pm4Sb4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5817] _cell_length_b [4.4697] _cell_length_c [8.4421] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1927] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmSbTe3] _chemical_formula_sum '[Pm4 Sb4 Te12]' _cell_volume [693.9937] _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 0.2087 0.0000 0.2436 1 Sb Sb1 4 0.0559 0.5000 0.6912 1 Te Te2 4 0.0317 0.0000 0.2141 1 Te Te3 4 0.1615 0.5000 0.9846 1 Te Te4 4 0.1799 0.0000 0.6051 1 ]
agm004455414
AsSi
data_[Si4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.6015] _cell_length_b [5.6015] _cell_length_c [4.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [SiAs] _chemical_formula_sum '[Si4 As4]' _cell_volume [156.7363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2040 0.2040 0.5000 1 As As1 4 0.2346 0.7654 0.5000 1 ]
agm004930472
AuH6PdTl2
data_[Tl4H12Pd2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.1515] _cell_length_b [7.1470] _cell_length_c [6.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl2H6PdAu] _chemical_formula_sum '[Tl4 H12 Pd2 Au2]' _cell_volume [254.6927] _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 0.4677 0.2510 0.4408 1 H H1 4 0.4879 0.2524 0.9801 1 H H2 2 0.2386 0.0000 0.9830 1 H H3 2 0.2426 0.5000 0.9827 1 H H4 2 0.3050 0.0000 0.6031 1 H H5 2 0.3355 0.5000 0.6506 1 Pd Pd6 2 0.4889 0.5000 0.9802 1 Au Au7 2 0.4790 0.0000 0.9608 1 ]
agm001428725
BeIrRhTa2
data_[Ta2Be1Ir1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3248] _cell_length_b [4.3248] _cell_length_c [4.0791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2BeIrRh] _chemical_formula_sum '[Ta2 Be1 Ir1 Rh1]' _cell_volume [76.2963] _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 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
agm003610751
ClDyS
data_[Dy16S16Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.8508] _cell_length_b [13.0485] _cell_length_c [8.4523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [DySCl] _chemical_formula_sum '[Dy16 S16 Cl16]' _cell_volume [1196.7252] _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 [ Dy Dy0 16 0.0584 0.2275 0.5325 1 S S1 16 0.0254 0.1302 0.2511 1 Cl Cl2 16 0.0913 0.1385 0.8276 1 ]
agm005601118
Hg2Se3Tl6
data_[Tl12Hg4Se6] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8978] _cell_length_b [13.7319] _cell_length_c [7.8496] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1699] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl6Hg2Se3] _chemical_formula_sum '[Tl12 Hg4 Se6]' _cell_volume [799.0943] _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 8 0.2452 0.1638 0.2214 1 Tl Tl1 4 0.2334 0.5000 0.2106 1 Hg Hg2 4 0.0000 0.1641 0.5000 1 Se Se3 4 0.0000 0.3252 0.0000 1 Se Se4 2 0.0000 0.0000 0.0000 1 ]
agm003657272
C4PaPm5
data_[Pm10Pa2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2640] _cell_length_b [3.6756] _cell_length_c [7.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1804] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5PaC4] _chemical_formula_sum '[Pm10 Pa2 C8]' _cell_volume [437.3586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1582 0.0000 0.3068 1 Pm Pm1 4 0.1661 0.0000 0.8495 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Pa Pa3 2 0.0000 0.5000 0.0000 1 C C4 4 0.0016 0.0000 0.2305 1 C C5 4 0.1584 0.5000 0.0769 1 ]
agm001183823
Au4RhTh
data_[Th4Rh4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8035] _cell_length_b [7.8035] _cell_length_c [7.8035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThRhAu4] _chemical_formula_sum '[Th4 Rh4 Au16]' _cell_volume [475.1857] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.2500 1 Au Au2 16 0.1244 0.1244 0.6244 1 ]
agm001275182
CaCeNd
data_[Ca1Ce1Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6430] _cell_length_b [3.6430] _cell_length_c [9.1903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CaCeNd] _chemical_formula_sum '[Ca1 Ce1 Nd1]' _cell_volume [105.6303] _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 0.9971 1 Ce Ce1 1 0.3333 0.6667 0.6560 1 Nd Nd2 1 0.6667 0.3333 0.3470 1 ]
agm003673399
Na5S5Sb
data_[Na10Sb2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0153] _cell_length_b [5.4991] _cell_length_c [7.8494] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0625] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na5SbS5] _chemical_formula_sum '[Na10 Sb2 S10]' _cell_volume [534.1162] _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 0.1788 0.5000 0.8622 1 Na Na1 4 0.1828 0.5000 0.3099 1 Na Na2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 S S4 4 0.1369 0.0000 0.8357 1 S S5 4 0.1501 0.0000 0.3019 1 S S6 2 0.0000 0.5000 0.0000 1 ]
agm005810028
NPm6Tl2
data_[Pm24Tl8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0392] _cell_length_b [10.0392] _cell_length_c [10.0392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm6Tl2N] _chemical_formula_sum '[Pm24 Tl8 N4]' _cell_volume [1011.8150] _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 24 0.0000 0.0000 0.2558 1 Tl Tl1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm004608345
Dy2Er3Se6Sm
data_[Sm2Dy4Er6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7698] _cell_length_b [4.0546] _cell_length_c [8.1912] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmDy2(ErSe2)3] _chemical_formula_sum '[Sm2 Dy4 Er6 Se12]' _cell_volume [573.0344] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Dy Dy1 4 0.1652 0.0000 0.3305 1 Er Er2 4 0.1644 0.0000 0.8337 1 Er Er3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0004 0.0000 0.7413 1 Se Se5 4 0.1665 0.5000 0.5854 1 Se Se6 4 0.1706 0.5000 0.0826 1 ]
agm001351563
AgPdTlTm
data_[Tm4Tl4Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9048] _cell_length_b [6.9048] _cell_length_c [6.9048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmTlAgPd] _chemical_formula_sum '[Tm4 Tl4 Ag4 Pd4]' _cell_volume [329.1898] _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 [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
oqmd-8725602
F6NOsSe2
data_[Os2Se4N2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2899] _cell_length_b [5.9308] _cell_length_c [5.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4402] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [OsSe2NF6] _chemical_formula_sum '[Os2 Se4 N2 F12]' _cell_volume [276.2250] _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 [ Os Os0 2 0.0000 0.0000 0.0000 1 Se Se1 4 0.1582 0.5000 0.3539 1 N N2 2 0.0000 0.5000 0.5000 1 F F3 8 0.1267 0.2277 0.8704 1 F F4 4 0.1065 0.0000 0.3269 1 ]
agm003299225
CdHo5
data_[Ho10Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1767] _cell_length_b [3.7147] _cell_length_c [8.4689] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho5Cd] _chemical_formula_sum '[Ho10 Cd2]' _cell_volume [354.4472] _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 4 0.1468 0.5000 0.8538 1 Ho Ho1 4 0.1704 0.5000 0.3093 1 Ho Ho2 2 0.0000 0.0000 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 ]
agm005407701
Br3Cd2
data_[Cd2Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3282] _cell_length_b [5.3282] _cell_length_c [5.8110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cd2Br3] _chemical_formula_sum '[Cd2 Br3]' _cell_volume [142.8719] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.3333 0.6667 0.8020 1 Br Br1 2 0.3333 0.6667 0.3155 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
agm002369139
CaGe2Th
data_[Ca2Th2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9346] _cell_length_b [4.9346] _cell_length_c [7.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaThGe2] _chemical_formula_sum '[Ca2 Th2 Ge4]' _cell_volume [193.8351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Th Th1 2 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.5000 0.2500 1 ]
agm2000106667
BrI3Ni2
data_[Ni4I6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [20.5050] _cell_length_b [3.6128] _cell_length_c [16.0364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [Ni2I3Br] _chemical_formula_sum '[Ni4 I6 Br2]' _cell_volume [1187.9856] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.4575 0.2481 0.1853 1 I I1 4 0.3658 0.7460 0.1830 1 I I2 2 0.5000 0.0000 0.8232 1 Br Br3 2 0.5000 0.0000 0.0587 1 ]
agm003863534
KReW2
data_[K2Re2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8425] _cell_length_b [5.3389] _cell_length_c [10.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KReW2] _chemical_formula_sum '[K2 Re2 W4]' _cell_volume [156.4291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5035 1 Re Re1 2 0.0000 0.5000 0.2859 1 W W2 2 0.0000 0.0000 0.9964 1 W W3 2 0.0000 0.5000 0.7141 1 ]
agm001842230
InPbPu
data_[Pu2In2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5877] _cell_length_b [3.5877] _cell_length_c [12.9471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuInPb] _chemical_formula_sum '[Pu2 In2 Pb2]' _cell_volume [166.6508] _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 [ Pu Pu0 2 0.0000 0.0000 0.6704 1 In In1 2 0.0000 0.0000 0.3366 1 Pb Pb2 2 0.0000 0.0000 0.9930 1 ]
agm2000145756
I6PbSe
data_[Pb1Se1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.7557] _cell_length_b [7.7557] _cell_length_c [18.4179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [PbSeI6] _chemical_formula_sum '[Pb1 Se1 I6]' _cell_volume [959.4404] _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 [ Pb Pb0 1 0.6667 0.3333 0.5000 1 Se Se1 1 0.0000 0.0000 0.5000 1 I I2 6 0.0019 0.2945 0.5928 1 ]
agm004991797
AcNPmTe2
data_[Ac2Pm2Te4N2] 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 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5186] _cell_length_b [4.5186] _cell_length_c [15.9238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcPmTe2N] _chemical_formula_sum '[Ac2 Pm2 Te4 N2]' _cell_volume [325.1295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.8612 1 Pm Pm1 2 0.0000 0.5000 0.4451 1 Te Te2 2 0.0000 0.5000 0.0866 1 Te Te3 2 0.0000 0.5000 0.6660 1 N N4 2 0.0000 0.0000 0.5000 1 ]
agm001301458
AlGdLiPt
data_[Li4Gd4Al4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6428] _cell_length_b [6.6428] _cell_length_c [6.6428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGdAlPt] _chemical_formula_sum '[Li4 Gd4 Al4 Pt4]' _cell_volume [293.1307] _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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.0000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm001358229
HoNiPdTm
data_[Ho4Tm4Ni4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8462] _cell_length_b [6.8462] _cell_length_c [6.8462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoTmNiPd] _chemical_formula_sum '[Ho4 Tm4 Ni4 Pd4]' _cell_volume [320.8801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
agm003632982
PdPt2Sm
data_[Sm4Pd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.5518] _cell_length_b [8.6754] _cell_length_c [8.0837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SmPdPt2] _chemical_formula_sum '[Sm4 Pd4 Pt8]' _cell_volume [389.3449] _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 2 0.2500 0.0000 0.6782 1 Sm Sm1 2 0.2500 0.5000 0.8089 1 Pd Pd2 2 0.2500 0.0000 0.3083 1 Pd Pd3 2 0.2500 0.5000 0.2246 1 Pt Pt4 4 0.2500 0.2587 0.0333 1 Pt Pt5 2 0.0000 0.0000 0.0000 1 Pt Pt6 2 0.0000 0.5000 0.5000 1 ]
agm001476290
AsC2KS
data_[K1As1C2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1067] _cell_length_b [4.1067] _cell_length_c [4.9123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KAsC2S] _chemical_formula_sum '[K1 As1 C2 S1]' _cell_volume [82.8441] _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 As As1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm001005347
CaClO
data_[Ca2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6753] _cell_length_b [4.6753] _cell_length_c [4.9152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CaClO] _chemical_formula_sum '[Ca2 Cl2 O2]' _cell_volume [107.4379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Cl Cl1 2 0.0000 0.5000 0.6033 1 O O2 2 0.0000 0.5000 0.0979 1 ]
agm004348445
AgTeZn2
data_[Zn2Ag1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8897] _cell_length_b [4.0130] _cell_length_c [5.3547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zn2AgTe] _chemical_formula_sum '[Zn2 Ag1 Te1]' _cell_volume [83.5837] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.5000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.0000 1 Te Te3 1 0.5000 0.0000 0.5000 1 ]
agm005869379
Cr3Ni12Ti
data_[Ti1Cr3Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5624] _cell_length_b [3.5624] _cell_length_c [14.3094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti(CrNi4)3] _chemical_formula_sum '[Ti1 Cr3 Ni12]' _cell_volume [181.5998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.0000 0.0000 0.2532 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.5000 0.1275 1 Ni Ni4 4 0.0000 0.5000 0.3755 1 Ni Ni5 2 0.5000 0.5000 0.2511 1 Ni Ni6 1 0.5000 0.5000 0.0000 1 Ni Ni7 1 0.5000 0.5000 0.5000 1 ]
agm003338581
Ac3Cd2Pb4
data_[Ac6Cd4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8742] _cell_length_b [5.0415] _cell_length_c [10.0580] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(CdPb2)2] _chemical_formula_sum '[Ac6 Cd4 Pb8]' _cell_volume [595.6856] _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 0.1370 0.5000 0.6878 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.1804 0.5000 0.3439 1 Pb Pb3 4 0.0755 0.0000 0.3922 1 Pb Pb4 4 0.2007 0.5000 0.0568 1 ]
agm002415257
Be3MgSb
data_[Mg1Be3Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5219] _cell_length_b [4.5219] _cell_length_c [4.5219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgBe3Sb] _chemical_formula_sum '[Mg1 Be3 Sb1]' _cell_volume [92.4599] _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 Be Be1 3 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
oqmd-6783069
Cd2GdHg
data_[Gd4Cd8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [4.9789] _cell_length_b [11.4379] _cell_length_c [6.7086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [GdCd2Hg] _chemical_formula_sum '[Gd4 Cd8 Hg4]' _cell_volume [382.0417] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.3365 0.9945 1 Cd Cd1 4 0.2500 0.0810 0.7607 1 Cd Cd2 4 0.2500 0.3408 0.4957 1 Hg Hg3 4 0.2500 0.0890 0.2491 1 ]
oqmd-5979980
Cr6Ni7
data_[Cr18Ni21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5632] _cell_length_b [4.5632] _cell_length_c [24.2050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cr6Ni7] _chemical_formula_sum '[Cr18 Ni21]' _cell_volume [436.4909] _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 [ Cr Cr0 6 0.0000 0.0000 0.1672 1 Cr Cr1 6 0.0000 0.0000 0.3488 1 Cr Cr2 6 0.0000 0.0000 0.4596 1 Ni Ni3 18 0.0025 0.5013 0.4130 1 Ni Ni4 3 0.0000 0.0000 0.0000 1 ]
agm001659144
Ba2HgNiRb
data_[Rb1Ba2Ni1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1238] _cell_length_b [6.1238] _cell_length_c [5.3593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBa2NiHg] _chemical_formula_sum '[Rb1 Ba2 Ni1 Hg1]' _cell_volume [200.9784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 ]
agm001593815
BeS2TlZn
data_[Be1Tl1Zn1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3203] _cell_length_b [5.3203] _cell_length_c [4.5132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeTlZnS2] _chemical_formula_sum '[Be1 Tl1 Zn1 S2]' _cell_volume [127.7487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
oqmd-8995362
FeMnNd2O6
data_[Nd4Mn2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4346] _cell_length_b [5.5932] _cell_length_c [9.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9499] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2MnFeO6] _chemical_formula_sum '[Nd4 Mn2 Fe2 O12]' _cell_volume [233.1542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2347 0.0569 0.7489 1 Mn Mn1 2 0.5000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 O O3 4 0.1704 0.1967 0.4543 1 O O4 4 0.2597 0.7143 0.4556 1 O O5 4 0.3433 0.0182 0.2558 1 ]
agm004074448
Ba2BeHg
data_[Ba4Be2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0342] _cell_length_b [5.8384] _cell_length_c [10.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2BeHg] _chemical_formula_sum '[Ba4 Be2 Hg2]' _cell_volume [256.7056] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9708 1 Ba Ba1 2 0.0000 0.5000 0.7878 1 Be Be2 2 0.0000 0.0000 0.5597 1 Hg Hg3 2 0.0000 0.5000 0.1817 1 ]
agm005498932
AuSb3
data_[Sb12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8488] _cell_length_b [11.6163] _cell_length_c [4.3880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sb3Au] _chemical_formula_sum '[Sb12 Au4]' _cell_volume [451.0424] _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 [ Sb Sb0 8 0.1772 0.0871 0.7500 1 Sb Sb1 4 0.0000 0.2894 0.2500 1 Au Au2 4 0.0000 0.4268 0.7500 1 ]
agm005264294
CoMg6Si
data_[Mg12Co2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6597] _cell_length_b [6.1095] _cell_length_c [10.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg6CoSi] _chemical_formula_sum '[Mg12 Co2 Si2]' _cell_volume [297.2333] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2404 0.4088 1 Mg Mg1 4 0.5000 0.2355 0.0904 1 Mg Mg2 2 0.0000 0.0000 0.6646 1 Mg Mg3 2 0.5000 0.0000 0.8323 1 Co Co4 2 0.0000 0.0000 0.1892 1 Si Si5 2 0.5000 0.0000 0.3154 1 ]
agm003606281
AsKNa
data_[K2Na2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5270] _cell_length_b [5.5270] _cell_length_c [8.3873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KNaAs] _chemical_formula_sum '[K2 Na2 As2]' _cell_volume [221.8893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7610 1 Na Na1 1 0.0000 0.0000 0.0000 1 Na Na2 1 0.6667 0.3333 0.5000 1 As As3 2 0.6667 0.3333 0.8496 1 ]
agm005439655
BaBeOs4
data_[Ba4Be4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6092] _cell_length_b [7.6092] _cell_length_c [7.6092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaBeOs4] _chemical_formula_sum '[Ba4 Be4 Os16]' _cell_volume [440.5683] _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 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Os Os2 16 0.1263 0.1263 0.6263 1 ]
oqmd-3473259
LuPdZn
data_[Lu4Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3721] _cell_length_b [6.3721] _cell_length_c [6.3721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuZnPd] _chemical_formula_sum '[Lu4 Zn4 Pd4]' _cell_volume [258.7308] _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 Zn Zn1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
agm003822418
BrCa2Cu
data_[Ca6Cu3Br3] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0636] _cell_length_b [4.0636] _cell_length_c [23.4939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2CuBr] _chemical_formula_sum '[Ca6 Cu3 Br3]' _cell_volume [335.9722] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2388 1 Cu Cu1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
agm003701815
Ac12CdSi7
data_[Ac36Cd3Si21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [16.0636] _cell_length_b [16.0636] _cell_length_c [9.5022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ac12CdSi7] _chemical_formula_sum '[Ac36 Cd3 Si21]' _cell_volume [2123.4435] _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 [ Ac Ac0 18 0.0199 0.4381 0.3240 1 Ac Ac1 18 0.0440 0.1713 0.2740 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Si Si3 18 0.0468 0.1824 0.9239 1 Si Si4 3 0.0000 0.0000 0.5000 1 ]
agm002680430
Ge2HSb
data_[Ge8Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7197] _cell_length_b [6.7197] _cell_length_c [6.7197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2SbH] _chemical_formula_sum '[Ge8 Sb4 H4]' _cell_volume [303.4295] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm001987201
GaLuZn2
data_[Lu3Zn6Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2304] _cell_length_b [4.2304] _cell_length_c [14.6269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuZn2Ga] _chemical_formula_sum '[Lu3 Zn6 Ga3]' _cell_volume [226.6984] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2208 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 ]
agm004337003
Br2FeTa
data_[Ta1Fe1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0537] _cell_length_b [4.4544] _cell_length_c [5.7765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaFeBr2] _chemical_formula_sum '[Ta1 Fe1 Br2]' _cell_volume [78.5749] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.0000 0.5000 1 ]
agm001610431
AuFe2HZn
data_[Zn1Fe2H1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7135] _cell_length_b [3.7135] _cell_length_c [4.2046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnFe2HAu] _chemical_formula_sum '[Zn1 Fe2 H1 Au1]' _cell_volume [57.9802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm002933828
CdLa2N2
data_[La4Cd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3875] _cell_length_b [4.3875] _cell_length_c [12.9685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2CdN2] _chemical_formula_sum '[La4 Cd2 N4]' _cell_volume [249.6457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3248 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.5000 0.2500 1 ]
agm002103378
FeNTa
data_[Ta1Fe1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0275] _cell_length_b [3.0275] _cell_length_c [3.8341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaFeN] _chemical_formula_sum '[Ta1 Fe1 N1]' _cell_volume [35.1438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.0000 1 ]
agm003918525
BrLaMo2
data_[La1Mo2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3170] _cell_length_b [3.3170] _cell_length_c [8.3345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaMo2Br] _chemical_formula_sum '[La1 Mo2 Br1]' _cell_volume [91.6992] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.7693 1 Mo Mo1 1 0.0000 0.0000 0.0379 1 Mo Mo2 1 0.5000 0.5000 0.1825 1 Br Br3 1 0.0000 0.0000 0.5103 1 ]
oqmd-9796237
Ag2GaHf2In
data_[Hf8In4Ga4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [11.0332] _cell_length_b [4.5050] _cell_length_c [11.0357] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5247] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Hf2InGaAg2] _chemical_formula_sum '[Hf8 In4 Ga4 Ag8]' _cell_volume [516.9829] _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 1 0.0022 0.0000 0.2505 1 Hf Hf1 1 0.1274 0.5000 0.6203 1 Hf Hf2 1 0.2508 0.0000 0.0055 1 Hf Hf3 1 0.3721 0.5000 0.3723 1 Hf Hf4 1 0.5029 0.0000 0.7506 1 Hf Hf5 1 0.6223 0.5000 0.1250 1 Hf Hf6 1 0.7443 0.0000 0.4944 1 Hf Hf7 1 0.8784 0.5000 0.8829 1 In In8 1 0.0010 0.0000 0.7517 1 In In9 1 0.3753 0.5000 0.8759 1 In In10 1 0.6240 0.5000 0.6249 1 In In11 1 0.8747 0.5000 0.3736 1 Ga Ga12 1 0.1257 0.5000 0.1258 1 Ga Ga13 1 0.2492 0.0000 0.4986 1 Ga Ga14 1 0.4990 0.0000 0.2493 1 Ga Ga15 1 0.7513 0.0000 0.0006 1 Ag Ag16 1 0.0018 0.0000 0.0065 1 Ag Ag17 1 0.1284 0.5000 0.3727 1 Ag Ag18 1 0.2512 0.0000 0.7459 1 Ag Ag19 1 0.3745 0.5000 0.1293 1 Ag Ag20 1 0.4927 0.0000 0.4941 1 Ag Ag21 1 0.6308 0.5000 0.8808 1 Ag Ag22 1 0.7453 0.0000 0.2431 1 Ag Ag23 1 0.8749 0.5000 0.6257 1 ]
agm002440921
CaIOs3
data_[Ca1Os3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9698] _cell_length_b [4.9698] _cell_length_c [4.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaOs3I] _chemical_formula_sum '[Ca1 Os3 I1]' _cell_volume [122.7499] _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 Os Os1 3 0.0000 0.0000 0.5000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
agm003501600
Cs2I6Sc
data_[Cs2Sc1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [11.2587] _cell_length_b [11.2587] _cell_length_c [3.8758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cs2ScI6] _chemical_formula_sum '[Cs2 Sc1 I6]' _cell_volume [425.4745] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 I I2 3 0.0000 0.1962 0.0000 1 I I3 3 0.0000 0.5611 0.5000 1 ]
agm002511155
Hg3KLi
data_[K1Li1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2728] _cell_length_b [5.2728] _cell_length_c [5.2728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KLiHg3] _chemical_formula_sum '[K1 Li1 Hg3]' _cell_volume [146.5958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Hg Hg2 3 0.0000 0.0000 0.5000 1 ]
agm003715547
HfNbS3
data_[Hf4Nb4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.4377] _cell_length_b [19.7630] _cell_length_c [6.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [HfNbS3] _chemical_formula_sum '[Hf4 Nb4 S12]' _cell_volume [414.1809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.3381 0.0159 1 Nb Nb1 4 0.0000 0.1677 0.9676 1 S S2 4 0.0000 0.0946 0.3166 1 S S3 4 0.0000 0.2505 0.6564 1 S S4 4 0.0000 0.4141 0.3376 1 ]