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oqmd-6747180
CuGa2NaS4
data_[Na2Ga4Cu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6729] _cell_length_b [5.6729] _cell_length_c [10.5277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [NaGa2CuS4] _chemical_formula_sum '[Na2 Ga4 Cu2 S8]' _cell_volume [338.7957] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.7500 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.2500 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2222 0.2726 0.3861 1 ]
agm001977629
Ce2LuPr
data_[Ce6Pr3Lu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3825] _cell_length_b [3.3825] _cell_length_c [36.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2PrLu] _chemical_formula_sum '[Ce6 Pr3 Lu3]' _cell_volume [365.5904] _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 6 0.0000 0.0000 0.0884 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Lu Lu2 3 -0.0000 -0.0000 0.5000 1 ]
agm005086873
AgF6LiPa
data_[Li2Pa2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7430] _cell_length_b [5.7430] _cell_length_c [10.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiPaAgF6] _chemical_formula_sum '[Li2 Pa2 Ag2 F12]' _cell_volume [290.8972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.2500 1 Pa Pa1 2 0.3333 0.6667 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0146 0.3691 0.1392 1 ]
agm002897767
IrSrTi2
data_[Sr4Ti8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.8835] _cell_length_b [4.8835] _cell_length_c [17.7918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrTi2Ir] _chemical_formula_sum '[Sr4 Ti8 Ir4]' _cell_volume [424.3020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Ti Ti1 8 0.0000 0.2500 0.1250 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm003688705
CeF12Na6
data_[Na18Ce3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3173] _cell_length_b [10.3173] _cell_length_c [9.4349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Na6CeF12] _chemical_formula_sum '[Na18 Ce3 F36]' _cell_volume [869.7582] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 18 0.0512 0.2562 0.6429 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0406 0.1991 0.8852 1 F F3 18 0.0508 0.2309 0.3934 1 ]
agm002976719
Fe2HfSn2
data_[Hf2Fe4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2189] _cell_length_b [7.2189] _cell_length_c [3.2460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(FeSn)2] _chemical_formula_sum '[Hf2 Fe4 Sn4]' _cell_volume [169.1593] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.1326 0.3674 0.0000 1 Sn Sn2 4 0.1627 0.6627 0.5000 1 ]
agm004287421
HgRh2Sr
data_[Sr2Hg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4702] _cell_length_b [3.3968] _cell_length_c [11.0523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrHgRh2] _chemical_formula_sum '[Sr2 Hg2 Rh4]' _cell_volume [167.8240] _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 0.9165 1 Hg Hg1 2 0.5000 0.0000 0.5955 1 Rh Rh2 2 0.0000 0.0000 0.1834 1 Rh Rh3 2 0.5000 0.0000 0.3050 1 ]
agm004351362
Br2OsTl
data_[Tl1Os1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4497] _cell_length_b [5.4497] _cell_length_c [3.3951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlOsBr2] _chemical_formula_sum '[Tl1 Os1 Br2]' _cell_volume [100.8316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
agm005634445
La2NdPm6
data_[La2Pm6Nd1] 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 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [10.0909] _cell_length_b [10.0909] _cell_length_c [3.5849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [La2Pm6Nd] _chemical_formula_sum '[La2 Pm6 Nd1]' _cell_volume [316.1285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.0000 1 Pm Pm1 6 0.0000 0.3325 0.5000 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 ]
agm001428814
AlInRh2Sc
data_[Sc1Al1In1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8803] _cell_length_b [4.8803] _cell_length_c [4.7546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAlInRh2] _chemical_formula_sum '[Sc1 Al1 In1 Rh2]' _cell_volume [113.2428] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm002838286
B2HK
data_[K8B16H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1887] _cell_length_b [7.1887] _cell_length_c [7.1887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [KB2H] _chemical_formula_sum '[K8 B16 H8]' _cell_volume [371.4864] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.5000 1 B B1 16 0.1250 0.1250 0.1250 1 H H2 8 0.0000 0.0000 0.0000 1 ]
oqmd-6589202
Au3KTe4V
data_[K1V1Te4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.7191] _cell_length_b [6.7191] _cell_length_c [6.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [KVTe4Au3] _chemical_formula_sum '[K1 V1 Te4 Au3]' _cell_volume [303.3484] _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 V V1 1 0.5000 0.5000 0.5000 1 Te Te2 4 0.2779 0.2779 0.2779 1 Au Au3 3 0.0000 0.5000 0.5000 1 ]
agm004103413
MgRh2Zr
data_[Mg4Zr4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4655] _cell_length_b [6.4655] _cell_length_c [6.4655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZrRh2] _chemical_formula_sum '[Mg4 Zr4 Rh8]' _cell_volume [270.2799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
agm004593219
Ni7Pd2Sb2V
data_[V2Ni14Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4815] _cell_length_b [3.4815] _cell_length_c [27.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [VNi7(SbPd)2] _chemical_formula_sum '[V2 Ni14 Sb4 Pd4]' _cell_volume [338.8354] _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 [ V V0 2 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.0000 0.5000 0.0627 1 Ni Ni2 4 0.0000 0.0000 0.2699 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 Sb Sb4 4 0.0000 0.0000 0.1812 1 Pd Pd5 4 0.0000 0.0000 0.3666 1 ]
oqmd-6484396
EuP2RhRu
data_[Eu2P4Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0387] _cell_length_b [4.0387] _cell_length_c [10.1233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [EuP2RuRh] _chemical_formula_sum '[Eu2 P4 Ru2 Rh2]' _cell_volume [165.1183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3726 1 Ru Ru2 2 0.0000 0.5000 0.2500 1 Rh Rh3 2 0.0000 0.5000 0.7500 1 ]
agm001013473
DySiTm
data_[Dy16Tm16Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [8.9401] _cell_length_b [11.4640] _cell_length_c [13.3247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [DyTmSi] _chemical_formula_sum '[Dy16 Tm16 Si16]' _cell_volume [1365.6355] _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 0.0000 0.0000 0.1311 1 Tm Tm1 16 0.1250 0.1250 0.6250 1 Si Si2 16 0.0000 0.2007 0.0000 1 ]
agm002422827
BePd3Sn
data_[Be1Sn1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2934] _cell_length_b [4.2934] _cell_length_c [4.2934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeSnPd3] _chemical_formula_sum '[Be1 Sn1 Pd3]' _cell_volume [79.1432] _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 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
oqmd-6452273
CuLaMn6
data_[La3Mn18Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.4886] _cell_length_b [7.4886] _cell_length_c [6.7468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [LaMn6Cu] _chemical_formula_sum '[La3 Mn18 Cu3]' _cell_volume [327.6626] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Mn Mn1 18 0.0046 0.3717 0.9551 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 ]
agm003380690
Ag4Er3Zn4
data_[Er6Zn8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4350] _cell_length_b [4.5789] _cell_length_c [28.0880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er3(ZnAg)4] _chemical_formula_sum '[Er6 Zn8 Ag8]' _cell_volume [441.7855] _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 [ Er Er0 4 0.0000 0.5000 0.1390 1 Er Er1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.0000 0.4557 1 Zn Zn3 4 0.0000 0.5000 0.3125 1 Ag Ag4 4 0.0000 0.0000 0.2626 1 Ag Ag5 4 0.0000 0.5000 0.4079 1 ]
oqmd-7363900
BLuTm
data_[Tm4Lu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2760] _cell_length_b [6.2760] _cell_length_c [6.2760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmLuB] _chemical_formula_sum '[Tm4 Lu4 B4]' _cell_volume [247.2000] _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 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm001320390
KPbTlY
data_[K4Y4Tl4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9455] _cell_length_b [7.9455] _cell_length_c [7.9455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KYTlPb] _chemical_formula_sum '[K4 Y4 Tl4 Pb4]' _cell_volume [501.5991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm003343929
Pm3Sm2Y5
data_[Pm12Sm8Y20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.4135] _cell_length_b [13.7522] _cell_length_c [11.0708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm3Sm2Y5] _chemical_formula_sum '[Pm12 Sm8 Y20]' _cell_volume [1433.1814] _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 8 0.2477 0.3710 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.2500 1 Sm Sm2 8 0.0962 0.1208 0.5000 1 Y Y3 8 0.0000 0.2497 0.2500 1 Y Y4 8 0.0924 0.6238 0.5000 1 Y Y5 4 0.0000 0.5000 0.2500 1 ]
agm005468105
MoZn2
data_[Zn4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4553] _cell_length_b [4.4553] _cell_length_c [5.2195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zn2Mo] _chemical_formula_sum '[Zn4 Mo2]' _cell_volume [89.7231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.3333 0.6667 0.7500 1 Mo Mo2 2 0.3333 0.6667 0.2500 1 ]
agm003997112
CoSbZn
data_[Zn1Co1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1780] _cell_length_b [3.1780] _cell_length_c [6.1000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZnCoSb] _chemical_formula_sum '[Zn1 Co1 Sb1]' _cell_volume [53.3538] _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 0.3333 0.6667 0.7147 1 Co Co1 1 0.0000 0.0000 0.9990 1 Sb Sb2 1 0.6667 0.3333 0.2862 1 ]
agm005049957
KNiO4P
data_[K4Ni4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9385] _cell_length_b [7.9385] _cell_length_c [7.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNiPO4] _chemical_formula_sum '[K4 Ni4 P4 O16]' _cell_volume [500.2766] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 P P2 4 0.2500 0.2500 0.7500 1 O O3 16 0.1378 0.1378 0.6378 1 ]
agm002354517
GaOsSc
data_[Sc4Ga4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9095] _cell_length_b [4.4905] _cell_length_c [5.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScGaOs] _chemical_formula_sum '[Sc4 Ga4 Os4]' _cell_volume [222.6388] _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 [ Sc Sc0 4 0.0981 0.0000 0.3019 1 Ga Ga1 4 0.1065 0.5000 0.6886 1 Os Os2 4 0.2050 0.0000 0.8747 1 ]
agm004553543
Bi2Dy2Li2Sm
data_[Li6Sm3Dy6Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8900] _cell_length_b [4.8900] _cell_length_c [26.8042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Sm(DyBi)2] _chemical_formula_sum '[Li6 Sm3 Dy6 Bi6]' _cell_volume [555.0735] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4128 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Dy Dy2 6 0.0000 0.0000 0.1317 1 Bi Bi3 6 0.0000 0.0000 0.2640 1 ]
agm001143794
Ir2PaPu
data_[Pu1Pa1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4790] _cell_length_b [3.4790] _cell_length_c [6.9259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuPaIr2] _chemical_formula_sum '[Pu1 Pa1 Ir2]' _cell_volume [83.8261] _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 [ Pu Pu0 1 0.5000 0.5000 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.2770 1 ]
agm001509743
NbOsSi2Zn
data_[Nb1Zn1Si2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5485] _cell_length_b [4.5485] _cell_length_c [4.7817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbZnSi2Os] _chemical_formula_sum '[Nb1 Zn1 Si2 Os1]' _cell_volume [98.9276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
agm005930161
GaNiSc4
data_[Sc8Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8386] _cell_length_b [6.3152] _cell_length_c [7.9093] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc4GaNi] _chemical_formula_sum '[Sc8 Ga2 Ni2]' _cell_volume [239.2428] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.3115 0.5092 0.2531 1 Sc Sc1 2 0.1669 0.2500 0.5632 1 Sc Sc2 2 0.2259 0.7500 0.8874 1 Ga Ga3 2 0.2302 0.2500 0.9217 1 Ni Ni4 2 0.3342 0.7500 0.5613 1 ]
oqmd-5004317
NbScSm
data_[Sm4Sc4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9619] _cell_length_b [6.9619] _cell_length_c [6.9619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmScNb] _chemical_formula_sum '[Sm4 Sc4 Nb4]' _cell_volume [337.4364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
agm005041317
DyN3TbTm
data_[Tb2Dy2Tm2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9464] _cell_length_b [3.4260] _cell_length_c [8.9445] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3071] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbDyTmN3] _chemical_formula_sum '[Tb2 Dy2 Tm2 N6]' _cell_volume [178.6832] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3446 0.7500 0.3033 1 Dy Dy1 2 0.2313 0.2500 0.9542 1 Tm Tm2 2 0.1516 0.7500 0.6375 1 N N3 2 0.0367 0.2500 0.1579 1 N N4 2 0.2484 0.2500 0.5027 1 N N5 2 0.4628 0.7500 0.8272 1 ]
agm005561077
Cd2Dy3Ho2
data_[Dy6Ho4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0618] _cell_length_b [22.6516] _cell_length_c [3.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy3(HoCd)2] _chemical_formula_sum '[Dy6 Ho4 Cd4]' _cell_volume [396.3095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1471 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.2897 0.5000 1 Cd Cd3 4 0.0000 0.4313 0.5000 1 ]
agm004028400
Cr2ReSe
data_[Cr6Re3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8339] _cell_length_b [2.8339] _cell_length_c [24.5739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cr2ReSe] _chemical_formula_sum '[Cr6 Re3 Se3]' _cell_volume [170.9133] _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 3 0.0000 0.0000 0.2535 1 Cr Cr1 3 0.0000 0.0000 0.9994 1 Re Re2 3 0.0000 0.0000 0.5084 1 Se Se3 3 0.0000 0.0000 0.7386 1 ]
agm001083948
Gd2La4O
data_[La8Gd4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0642] _cell_length_b [5.0642] _cell_length_c [17.6051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La4Gd2O] _chemical_formula_sum '[La8 Gd4 O2]' _cell_volume [451.5068] _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 0.1424 1 La La1 4 0.0000 0.5000 0.0000 1 Gd Gd2 4 0.0000 0.0000 0.3473 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003366717
Cd5Cu2La4
data_[La4Cd5Cu2] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8094] _cell_length_b [3.9027] _cell_length_c [9.8400] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4Cd5Cu2] _chemical_formula_sum '[La4 Cd5 Cu2]' _cell_volume [299.1349] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1675 0.5000 0.8596 1 La La1 2 0.2385 0.5000 0.4418 1 Cd Cd2 2 0.1887 0.0000 0.1542 1 Cd Cd3 2 0.4421 0.0000 0.6898 1 Cd Cd4 1 0.5000 0.0000 0.0000 1 Cu Cu5 2 0.0605 0.0000 0.6274 1 ]
agm005942798
CeNb2O5
data_[Ce4Nb8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1721] _cell_length_b [9.8250] _cell_length_c [9.9443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNb2O5] _chemical_formula_sum '[Ce4 Nb8 O20]' _cell_volume [407.6302] _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 [ Ce Ce0 4 0.0000 0.4662 0.7500 1 Nb Nb1 8 0.0000 0.1638 0.5490 1 O O2 8 0.0000 0.0439 0.1209 1 O O3 8 0.0000 0.3566 0.0598 1 O O4 4 0.0000 0.2165 0.7500 1 ]
agm005457680
Te4TlW
data_[Tl4Te16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0298] _cell_length_b [9.0298] _cell_length_c [9.0298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlTe4W] _chemical_formula_sum '[Tl4 Te16 W4]' _cell_volume [736.2774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Te Te1 16 0.1266 0.3734 0.8734 1 W W2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9987759
NPt8Sm2
data_[Sm4Pt16N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3819] _cell_length_b [16.3530] _cell_length_c [5.4425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sm2Pt8N] _chemical_formula_sum '[Sm4 Pt16 N2]' _cell_volume [389.9991] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.5000 0.1229 0.5071 1 Pt Pt1 4 0.0000 0.1002 0.9716 1 Pt Pt2 4 0.0000 0.2435 0.2561 1 Pt Pt3 4 0.5000 0.1968 0.0016 1 Pt Pt4 2 0.0000 0.0000 0.3930 1 Pt Pt5 2 0.5000 0.0000 0.0688 1 N N6 2 0.0000 0.0000 0.7517 1 ]
oqmd-9457673
Pu5SbTe4
data_[Pu10Sb2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.9281] _cell_length_b [9.9281] _cell_length_c [6.2733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pu5SbTe4] _chemical_formula_sum '[Pu10 Sb2 Te8]' _cell_volume [618.3381] _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 8 0.1001 0.2975 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Te Te3 8 0.0990 0.3012 0.5000 1 ]
agm002681715
As2HNb
data_[Nb4As8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2994] _cell_length_b [6.2994] _cell_length_c [6.2994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAs2H] _chemical_formula_sum '[Nb4 As8 H4]' _cell_volume [249.9783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm002711254
Na2VZr
data_[Na8Zr4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2025] _cell_length_b [7.2025] _cell_length_c [7.2025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2ZrV] _chemical_formula_sum '[Na8 Zr4 V4]' _cell_volume [373.6378] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 V V2 4 0.0000 0.0000 0.0000 1 ]
agm002635371
AlNiRe2
data_[Al4Re8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0146] _cell_length_b [6.0146] _cell_length_c [6.0146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlRe2Ni] _chemical_formula_sum '[Al4 Re8 Ni4]' _cell_volume [217.5782] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
agm004390089
TaTcTe2
data_[Ta3Tc3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3055] _cell_length_b [3.3055] _cell_length_c [30.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaTcTe2] _chemical_formula_sum '[Ta3 Tc3 Te6]' _cell_volume [291.6674] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.4871 1 Tc Tc1 3 0.0000 0.0000 0.7622 1 Te Te2 3 0.0000 0.0000 0.0258 1 Te Te3 3 0.0000 0.0000 0.2249 1 ]
agm004562254
ErHo4Tb2Tm2
data_[Tb4Ho8Er2Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4390] _cell_length_b [3.5500] _cell_length_c [9.4113] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Ho4ErTm2] _chemical_formula_sum '[Tb4 Ho8 Er2 Tm4]' _cell_volume [554.6668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1481 0.0000 0.6668 1 Ho Ho1 4 0.0185 0.5000 0.3324 1 Ho Ho2 4 0.1850 0.0000 0.3332 1 Er Er3 2 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.1667 0.5000 0.0008 1 ]
agm005929095
Hg2Pb4Sb
data_[Hg4Sb2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.4803] _cell_length_b [10.7831] _cell_length_c [4.3132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hg2SbPb4] _chemical_formula_sum '[Hg4 Sb2 Pb8]' _cell_volume [440.9322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.2316 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.5000 1 Pb Pb2 4 0.2436 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.5000 1 ]
agm005134048
B2GaPr2Ru5
data_[Pr4Ga2B4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.7630] _cell_length_b [9.7630] _cell_length_c [3.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2GaB2Ru5] _chemical_formula_sum '[Pr4 Ga2 B4 Ru10]' _cell_volume [302.4537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1767 0.3233 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 B B2 4 0.1225 0.6225 0.0000 1 Ru Ru3 8 0.0687 0.7789 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
agm003577797
MoS6Ti3
data_[Ti6Mo2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.1015] _cell_length_b [3.3507] _cell_length_c [11.5856] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ti3MoS6] _chemical_formula_sum '[Ti6 Mo2 S12]' _cell_volume [406.3654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0046 0.7500 0.1110 1 Ti Ti1 2 0.2676 0.7500 0.7324 1 Ti Ti2 2 0.4211 0.2500 0.5764 1 Mo Mo3 2 0.1965 0.7500 0.9626 1 S S4 2 0.0450 0.7500 0.7601 1 S S5 2 0.1774 0.2500 0.1057 1 S S6 2 0.1984 0.2500 0.5794 1 S S7 2 0.3346 0.2500 0.9042 1 S S8 2 0.3584 0.7500 0.4161 1 S S9 2 0.4822 0.7500 0.7392 1 ]
agm004966146
MnPa2RhSi6
data_[Pa12Mn6Si36Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7986] _cell_length_b [5.7986] _cell_length_c [34.7173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2MnSi6Rh] _chemical_formula_sum '[Pa12 Mn6 Si36 Rh6]' _cell_volume [1010.9253] _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 [ Pa Pa0 6 0.0000 0.0000 0.1069 1 Pa Pa1 6 0.0000 0.0000 0.2907 1 Mn Mn2 3 -0.0000 -0.0000 0.5000 1 Mn Mn3 3 0.0000 0.0000 0.0000 1 Si Si4 18 0.0494 0.5247 0.2975 1 Si Si5 18 0.0623 0.5312 0.8672 1 Rh Rh6 6 0.0000 0.0000 0.4250 1 ]
agm004318232
LaMn2Rh
data_[La1Mn2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7856] _cell_length_b [3.9140] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaMn2Rh] _chemical_formula_sum '[La1 Mn2 Rh1]' _cell_volume [67.9793] _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 Mn Mn1 2 0.0391 0.0000 0.1660 1 Rh Rh2 1 0.5000 0.5000 0.0000 1 ]
agm005427861
Ag5Be
data_[Be2Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7071] _cell_length_b [2.8822] _cell_length_c [14.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeAg5] _chemical_formula_sum '[Be2 Ag10]' _cell_volume [198.9672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.5000 0.0000 0.8881 1 Ag Ag1 2 0.0000 0.0000 0.3381 1 Ag Ag2 2 0.0000 0.0000 0.6670 1 Ag Ag3 2 0.0000 0.0000 0.9988 1 Ag Ag4 2 0.5000 0.0000 0.2330 1 Ag Ag5 2 0.5000 0.0000 0.5416 1 ]
agm003800382
ClSeTc2
data_[Tc2Se1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9410] _cell_length_b [4.0850] _cell_length_c [5.5819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Tc2SeCl] _chemical_formula_sum '[Tc2 Se1 Cl1]' _cell_volume [67.0607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.0000 0.5000 1 Se Se2 1 0.0000 0.5000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.0000 1 ]
mp-758477
Cu3Mn3O16Te2
data_[Mn6Cu6Te4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3651] _cell_length_b [5.8488] _cell_length_c [9.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn3Cu3(TeO8)2] _chemical_formula_sum '[Mn6 Cu6 Te4 O32]' _cell_volume [558.4345] _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 [ Mn Mn0 4 0.0857 0.2514 0.7096 1 Mn Mn1 2 0.1682 0.0000 0.2128 1 Cu Cu2 4 0.4173 0.2471 0.2090 1 Cu Cu3 2 0.3318 0.5000 0.7114 1 Te Te4 2 0.1713 0.5000 0.9904 1 Te Te5 2 0.3331 0.0000 0.4852 1 O O6 4 0.0919 0.2557 0.0941 1 O O7 4 0.2344 0.2732 0.8452 1 O O8 4 0.2448 0.2174 0.3499 1 O O9 4 0.4165 0.2465 0.5960 1 O O10 2 0.0037 0.0000 0.2992 1 O O11 2 0.0077 0.0000 0.8034 1 O O12 2 0.0213 0.5000 0.8356 1 O O13 2 0.1596 0.5000 0.6097 1 O O14 2 0.1717 0.0000 0.6037 1 O O15 2 0.3276 0.0000 0.1162 1 O O16 2 0.3378 0.5000 0.0926 1 O O17 2 0.4762 0.0000 0.3483 1 ]
agm005079441
IrO6VZn
data_[V2Zn2Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0409] _cell_length_b [5.0409] _cell_length_c [9.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [VZnIrO6] _chemical_formula_sum '[V2 Zn2 Ir2 O12]' _cell_volume [198.4898] _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 [ V V0 2 0.3333 0.6667 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0110 0.3566 0.1338 1 ]
agm004683534
Ac3InNa3O8
data_[Na9Ac9In3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4140] _cell_length_b [7.4140] _cell_length_c [16.7888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Ac3InO8] _chemical_formula_sum '[Na9 Ac9 In3 O24]' _cell_volume [799.2088] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Ac Ac1 9 0.0000 0.5000 0.0000 1 In In2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0318 0.5159 0.7368 1 O O4 6 0.0000 0.0000 0.2598 1 ]
agm001969698
PmRhTb2
data_[Tb6Pm3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6944] _cell_length_b [3.6944] _cell_length_c [31.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2PmRh] _chemical_formula_sum '[Tb6 Pm3 Rh3]' _cell_volume [375.3906] _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 [ Tb Tb0 6 0.0000 0.0000 0.1123 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
agm001946661
BiHPm2
data_[Pm6Bi3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2330] _cell_length_b [4.2330] _cell_length_c [20.0021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2BiH] _chemical_formula_sum '[Pm6 Bi3 H3]' _cell_volume [310.3826] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2650 1 Bi Bi1 3 -0.0000 -0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
agm005501010
As2C
data_[As6C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.6792] _cell_length_b [5.6792] _cell_length_c [5.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [As2C] _chemical_formula_sum '[As6 C3]' _cell_volume [161.2414] _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 [ As As0 3 0.0000 0.3199 0.0000 1 As As1 3 0.0000 0.6639 0.5000 1 C C2 2 0.3333 0.6667 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm003599889
AcFSn
data_[Ac6Sn6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9059] _cell_length_b [4.9059] _cell_length_c [24.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcSnF] _chemical_formula_sum '[Ac6 Sn6 F6]' _cell_volume [504.3722] _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 [ Ac Ac0 6 0.0000 0.0000 0.4081 1 Sn Sn1 6 0.0000 0.0000 0.1558 1 F F2 6 0.0000 0.0000 0.3079 1 ]
agm001432153
BCdGaH2
data_[Cd1Ga1B1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6412] _cell_length_b [3.6412] _cell_length_c [4.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaBH2] _chemical_formula_sum '[Cd1 Ga1 B1 H2]' _cell_volume [60.1491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
agm001418770
AsIInTa2
data_[Ta2In1As1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3629] _cell_length_b [5.3629] _cell_length_c [6.3018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2InAsI] _chemical_formula_sum '[Ta2 In1 As1 I1]' _cell_volume [181.2448] _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 In In1 1 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
agm004181601
Ag2BrTl
data_[Tl2Ag4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0108] _cell_length_b [3.6866] _cell_length_c [7.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlAg2Br] _chemical_formula_sum '[Tl2 Ag4 Br2]' _cell_volume [226.4782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 Ag Ag1 4 0.2194 0.5000 0.8316 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
agm001348807
AgEuGaTh
data_[Eu4Th4Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4784] _cell_length_b [7.4784] _cell_length_c [7.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuThGaAg] _chemical_formula_sum '[Eu4 Th4 Ga4 Ag4]' _cell_volume [418.2448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
agm005118608
AlInZn2
data_[Al3Zn6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3497] _cell_length_b [4.3497] _cell_length_c [14.7484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AlZn2In] _chemical_formula_sum '[Al3 Zn6 In3]' _cell_volume [241.6585] _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 [ Al Al0 3 0.0000 0.0000 0.3170 1 Zn Zn1 3 0.0000 0.0000 0.7318 1 Zn Zn2 3 0.0000 0.0000 0.9402 1 In In3 3 0.0000 0.0000 0.5110 1 ]
agm003989730
CuIr2Ru
data_[Cu2Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8073] _cell_length_b [4.4833] _cell_length_c [8.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CuIr2Ru] _chemical_formula_sum '[Cu2 Ir4 Ru2]' _cell_volume [111.5123] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.2650 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
agm003610067
DyPmSn
data_[Pm4Dy4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4984] _cell_length_b [4.8869] _cell_length_c [8.4780] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3574] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmDySn] _chemical_formula_sum '[Pm4 Dy4 Sn4]' _cell_volume [373.4998] _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 0.1990 0.0000 0.6363 1 Dy Dy1 4 0.1268 0.5000 0.9101 1 Sn Sn2 4 0.0886 0.0000 0.2136 1 ]
agm002176265
ClOTi
data_[Ti2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.4648] _cell_length_b [3.4648] _cell_length_c [8.4684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TiClO] _chemical_formula_sum '[Ti2 Cl2 O2]' _cell_volume [101.6623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.1226 1 Cl Cl1 2 0.0000 0.5000 0.7049 1 O O2 2 0.0000 0.0000 0.0000 1 ]
agm2000051853
As2Be2Hg
data_[Be4Hg2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [21.0105] _cell_length_b [2.9453] _cell_length_c [7.2325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Be2HgAs2] _chemical_formula_sum '[Be4 Hg2 As4]' _cell_volume [447.5631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.3916 0.0000 0.6806 1 Hg Hg1 2 0.5000 0.0000 0.8147 1 As As2 4 0.3570 0.0000 0.9681 1 ]
agm005145822
DyO5PdSr2
data_[Sr4Dy2Pd2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5005] _cell_length_b [6.5005] _cell_length_c [6.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2DyPdO5] _chemical_formula_sum '[Sr4 Dy2 Pd2 O10]' _cell_volume [257.0105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1635 0.3365 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1633 0.6633 0.2118 1 O O4 2 0.0000 0.0000 0.5000 1 ]
agm2000031026
Br2Co
data_[Co4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [18.4941] _cell_length_b [7.4963] _cell_length_c [13.3781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [39] _chemical_formula_structural [CoBr2] _chemical_formula_sum '[Co4 Br8]' _cell_volume [1854.7019] _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 [ Co Co0 4 0.4651 0.2500 0.2438 1 Br Br1 4 0.4055 0.2500 0.0984 1 Br Br2 4 0.5000 0.0000 0.3421 1 ]
mp-2230544
MgNb4Ni2O12
data_[Mg1Nb4Ni2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [4.9431] _cell_length_b [4.9431] _cell_length_c [9.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [81] _chemical_formula_structural [MgNb4(NiO6)2] _chemical_formula_sum '[Mg1 Nb4 Ni2 O12]' _cell_volume [224.8689] _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 Nb Nb1 2 0.0000 0.5000 0.1088 1 Nb Nb2 2 0.0000 0.5000 0.4216 1 Ni Ni3 2 0.0000 0.5000 0.7470 1 O O4 4 0.1994 0.7129 0.2504 1 O O5 4 0.2076 0.7054 0.5749 1 O O6 4 0.2112 0.7137 0.9205 1 ]
agm003885432
Hg2SeY
data_[Y2Hg4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7282] _cell_length_b [4.0378] _cell_length_c [5.9347] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1873] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YHg2Se] _chemical_formula_sum '[Y2 Hg4 Se2]' _cell_volume [215.8531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2377 0.0000 0.6280 1 Hg Hg1 2 0.2415 0.5000 0.2145 1 Hg Hg2 2 0.4847 0.5000 0.0273 1 Se Se3 2 0.0361 0.5000 0.6302 1 ]
agm002991263
LiPt2Tl2
data_[Li2Tl4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7686] _cell_length_b [7.7686] _cell_length_c [3.3377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li(TlPt)2] _chemical_formula_sum '[Li2 Tl4 Pt4]' _cell_volume [201.4357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1598 0.3402 0.0000 1 Pt Pt2 4 0.1394 0.6394 0.5000 1 ]
agm004464320
HfMg
data_[Hf6Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1139] _cell_length_b [15.4839] _cell_length_c [5.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HfMg] _chemical_formula_sum '[Hf6 Mg6]' _cell_volume [260.0686] _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 [ Hf Hf0 4 0.0000 0.1696 0.3055 1 Hf Hf1 2 0.0000 0.0000 0.6382 1 Mg Mg2 4 0.5000 0.1600 0.8044 1 Mg Mg3 2 0.5000 0.0000 0.1438 1 ]
agm001697600
F2NSiZn
data_[Zn1Si1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1266] _cell_length_b [4.1266] _cell_length_c [3.2942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnSiNF2] _chemical_formula_sum '[Zn1 Si1 N1 F2]' _cell_volume [56.0964] _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 Si Si1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm004537821
As4CoRh3Sm2
data_[Sm2Co1As4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2554] _cell_length_b [4.2554] _cell_length_c [9.9320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2CoAs4Rh3] _chemical_formula_sum '[Sm2 Co1 As4 Rh3]' _cell_volume [179.8559] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.7488 1 Co Co1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.3714 1 As As3 1 0.0000 0.0000 0.0000 1 As As4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.1257 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 ]
agm001108987
CeOZr3
data_[Ce1Zr3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6302] _cell_length_b [4.6302] _cell_length_c [4.6302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CeZr3O] _chemical_formula_sum '[Ce1 Zr3 O1]' _cell_volume [99.2689] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Zr Zr1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
mp-755904
F4LiV
data_[Li4V4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.6141] _cell_length_b [11.8766] _cell_length_c [5.1854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [LiVF4] _chemical_formula_sum '[Li4 V4 F16]' _cell_volume [284.1618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3210 0.7500 1 V V1 4 0.0000 0.0711 0.7500 1 F F2 8 0.2287 0.0538 0.0868 1 F F3 8 0.2314 0.1834 0.5900 1 ]
agm001081552
CDy4Ni2
data_[Dy8Ni4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7499] _cell_length_b [4.7499] _cell_length_c [14.3430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy4Ni2C] _chemical_formula_sum '[Dy8 Ni4 C2]' _cell_volume [323.5966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3082 1 Dy Dy1 4 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.1281 1 C C3 2 0.0000 0.0000 0.0000 1 ]
oqmd-2584159
CrInTaZr
data_[Zr4Ta4Cr4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6839] _cell_length_b [6.6839] _cell_length_c [6.6839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTaCrIn] _chemical_formula_sum '[Zr4 Ta4 Cr4 In4]' _cell_volume [298.6059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
agm003860591
AlOs2Sc
data_[Sc3Al3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9252] _cell_length_b [2.9252] _cell_length_c [25.1986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScAlOs2] _chemical_formula_sum '[Sc3 Al3 Os6]' _cell_volume [186.7311] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 Os Os2 6 0.0000 0.0000 0.2538 1 ]
agm005192545
BaLiRhZn
data_[Ba3Li3Zn3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4464] _cell_length_b [4.4464] _cell_length_c [16.6637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaLiZnRh] _chemical_formula_sum '[Ba3 Li3 Zn3 Rh3]' _cell_volume [285.3088] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.8144 1 Li Li1 3 0.0000 0.0000 0.0001 1 Zn Zn2 3 0.0000 0.0000 0.2969 1 Rh Rh3 3 0.0000 0.0000 0.6145 1 ]
agm001188166
AuTbZn4
data_[Tb4Zn16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5055] _cell_length_b [7.5055] _cell_length_c [7.5055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbZn4Au] _chemical_formula_sum '[Tb4 Zn16 Au4]' _cell_volume [422.8031] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Zn Zn1 16 0.1250 0.1250 0.6250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9652952
CoLaSb2
data_[La2Co2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4073] _cell_length_b [4.4073] _cell_length_c [10.0274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaCoSb2] _chemical_formula_sum '[La2 Co2 Sb4]' _cell_volume [194.7759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7410 1 Co Co1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.3709 1 ]
agm004804117
Al2Au4KMg
data_[K3Mg3Al6Au12] 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 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4594] _cell_length_b [4.4594] _cell_length_c [30.6810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMg(AlAu2)2] _chemical_formula_sum '[K3 Mg3 Al6 Au12]' _cell_volume [528.3834] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Mg Mg1 3 -0.0000 -0.0000 0.5000 1 Al Al2 6 0.0000 0.0000 0.2357 1 Au Au3 6 0.0000 0.0000 0.1294 1 Au Au4 6 0.0000 0.0000 0.4109 1 ]
oqmd-8936673
AsCdN2Zr4
data_[Zr4Cd1As1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3749] _cell_length_b [3.3749] _cell_length_c [13.6142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Zr4CdAsN2] _chemical_formula_sum '[Zr4 Cd1 As1 N2]' _cell_volume [134.2909] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.3199 1 Zr Zr1 2 0.3333 0.6667 0.1413 1 Cd Cd2 1 0.3333 0.6667 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 N N4 2 0.6667 0.3333 0.2346 1 ]
agm003149512
Bi2Te3
data_[Bi6Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6203] _cell_length_b [6.6203] _cell_length_c [12.7759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Bi2Te3] _chemical_formula_sum '[Bi6 Te9]' _cell_volume [484.9247] _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 [ Bi Bi0 6 0.0000 0.0000 0.1284 1 Te Te1 9 0.0000 0.5000 0.0000 1 ]
agm004945267
As2O6RbSr
data_[Rb4Sr4As8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9082] _cell_length_b [10.7131] _cell_length_c [6.2899] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0557] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbSr(AsO3)2] _chemical_formula_sum '[Rb4 Sr4 As8 O24]' _cell_volume [709.8148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1898 0.7500 1 Sr Sr1 4 0.0000 0.3889 0.2500 1 As As2 8 0.2138 0.0793 0.2778 1 O O3 8 0.1225 0.4268 0.6450 1 O O4 8 0.1568 0.2268 0.2176 1 O O5 8 0.1578 0.0145 0.5191 1 ]
mp-1198217
C4H24N12O15Se5Zn3
data_[Zn12H96C16Se20N48O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [9.0894] _cell_length_b [15.5216] _cell_length_c [20.9551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Zn3H24C4Se5(N4O5)3] _chemical_formula_sum '[Zn12 H96 C16 Se20 N48 O60]' _cell_volume [2956.4000] _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 [ Zn Zn0 8 0.4652 0.7388 0.0991 1 Zn Zn1 4 0.0813 0.7500 0.0000 1 H H2 8 0.0088 0.7467 0.6516 1 H H3 8 0.0138 0.0701 0.5845 1 H H4 8 0.0238 0.5582 0.1457 1 H H5 8 0.1647 0.1360 0.5820 1 H H6 8 0.1756 0.7437 0.6938 1 H H7 8 0.1881 0.5795 0.1899 1 H H8 8 0.2023 0.0874 0.2069 1 H H9 8 0.2145 0.2386 0.7081 1 H H10 8 0.2797 0.5268 0.6541 1 H H11 8 0.3455 0.6207 0.6927 1 H H12 8 0.3854 0.0053 0.6816 1 H H13 8 0.3921 0.0885 0.6257 1 C C14 8 0.1930 0.0280 0.6360 1 Se Se15 8 0.2117 0.1566 0.0696 1 Se Se16 8 0.3312 0.6016 0.5128 1 C C17 4 0.0099 0.2379 0.7500 1 C C18 4 0.2876 0.5182 0.7500 1 Se Se19 4 0.4586 0.6963 0.2500 1 N N20 8 0.0627 0.7394 0.6946 1 N N21 8 0.1242 0.0764 0.5917 1 N N22 8 0.1259 0.5393 0.1622 1 N N23 8 0.3190 0.5565 0.6942 1 N N24 8 0.3306 0.0487 0.6539 1 N N25 4 0.1579 0.2333 0.7500 1 N N26 4 0.2310 0.0611 0.2500 1 O O27 8 0.0574 0.2233 0.0722 1 O O28 8 0.1623 0.0719 0.1166 1 O O29 8 0.1742 0.6503 0.5427 1 O O30 8 0.3245 0.2169 0.1204 1 O O31 8 0.3467 0.6473 0.0615 1 O O32 8 0.3818 0.7433 0.6872 1 O O33 8 0.4723 0.6469 0.5578 1 O O34 4 0.3580 0.6042 0.2500 1 ]
agm002420874
AgBe3Ti
data_[Ti1Be3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4711] _cell_length_b [4.4711] _cell_length_c [4.4711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiBe3Ag] _chemical_formula_sum '[Ti1 Be3 Ag1]' _cell_volume [89.3816] _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 Be Be1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 ]
agm005165736
Nd5PrTbTm2
data_[Tb4Pr4Nd20Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6729] _cell_length_b [20.3895] _cell_length_c [10.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbPrNd5Tm2] _chemical_formula_sum '[Tb4 Pr4 Nd20 Tm8]' _cell_volume [1248.9051] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.4117 0.4558 1 Pr Pr1 4 0.0000 0.2020 0.0089 1 Nd Nd2 4 0.0000 0.0165 0.0233 1 Nd Nd3 4 0.0000 0.2820 0.3079 1 Nd Nd4 4 0.0000 0.2961 0.7029 1 Nd Nd5 4 0.0000 0.3919 0.0260 1 Nd Nd6 4 0.0000 0.4788 0.7421 1 Tm Tm7 4 0.0000 0.1095 0.7394 1 Tm Tm8 4 0.0000 0.1167 0.3177 1 ]
agm004147422
LaPtW2
data_[La2Pt2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8162] _cell_length_b [2.8549] _cell_length_c [6.4864] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5460] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LaPtW2] _chemical_formula_sum '[La2 Pt2 W4]' _cell_volume [162.7487] _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 0.0061 0.5000 0.4966 1 Pt Pt1 2 0.2593 0.0000 0.8044 1 W W2 2 0.2436 0.5000 0.1901 1 W W3 2 0.4910 0.5000 0.0089 1 ]
agm004131340
MnOsTe2
data_[Mn4Te8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8706] _cell_length_b [6.8706] _cell_length_c [6.8706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnTe2Os] _chemical_formula_sum '[Mn4 Te8 Os4]' _cell_volume [324.3263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
agm006183751
AsCu4
data_[Cu4As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4647] _cell_length_b [4.4647] _cell_length_c [4.4647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cu4As] _chemical_formula_sum '[Cu4 As1]' _cell_volume [88.9995] _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 [ Cu Cu0 3 0.0000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
agm003089071
AlLiTi
data_[Li4Ti4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.7958] _cell_length_b [15.2128] _cell_length_c [4.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiTiAl] _chemical_formula_sum '[Li4 Ti4 Al4]' _cell_volume [196.7554] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2265 0.2500 1 Ti Ti1 4 0.0000 0.4455 0.7500 1 Al Al2 4 0.0000 0.1094 0.7500 1 ]
agm001296056
CdPtThY
data_[Y4Th4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3557] _cell_length_b [7.3557] _cell_length_c [7.3557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YThCdPt] _chemical_formula_sum '[Y4 Th4 Cd4 Pt4]' _cell_volume [397.9858] _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 [ Y Y0 4 0.0000 0.0000 0.5000 1 Th Th1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
agm005056550
BiCDy4Ge
data_[Dy16Ge4Bi4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7611] _cell_length_b [15.5568] _cell_length_c [6.7746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy4GeBiC] _chemical_formula_sum '[Dy16 Ge4 Bi4 C4]' _cell_volume [712.5661] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.0000 1 Dy Dy1 4 0.0000 0.0840 0.2500 1 Dy Dy2 4 0.0000 0.4041 0.2500 1 Ge Ge3 4 0.0000 0.1142 0.7500 1 Bi Bi4 4 0.0000 0.3958 0.7500 1 C C5 4 0.0000 0.2456 0.2500 1 ]
agm2000061582
AgAsCo
data_[Co2Ag2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [2.8104] _cell_length_b [4.6285] _cell_length_c [20.7146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CoAgAs] _chemical_formula_sum '[Co2 Ag2 As2]' _cell_volume [269.4502] _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 [ Co Co0 2 0.2500 0.0000 0.9524 1 Ag Ag1 2 0.2500 0.5000 0.0636 1 As As2 2 0.2500 0.0000 0.1379 1 ]
agm001438640
Au2BiCrZn
data_[Zn1Cr1Bi1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8453] _cell_length_b [4.8453] _cell_length_c [5.2687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCrBiAu2] _chemical_formula_sum '[Zn1 Cr1 Bi1 Au2]' _cell_volume [123.6916] _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 Cr Cr1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
agm003782488
Li2MnNi
data_[Li4Mn2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9624] _cell_length_b [9.0390] _cell_length_c [2.6238] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2803] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2MnNi] _chemical_formula_sum '[Li4 Mn2 Ni2]' _cell_volume [103.6411] _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 0.2500 0.2500 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 ]