Database
stringlengths
6
13
Reduced Formula
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23
CIF
stringlengths
760
15.5k
agm001217182
DyNd2Tm
data_[Nd2Dy1Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1130] _cell_length_b [5.1130] _cell_length_c [5.0291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2DyTm] _chemical_formula_sum '[Nd2 Dy1 Tm1]' _cell_volume [131.4733] _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 [ Nd Nd0 2 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 ]
oqmd-2315760
Pd2RhSb
data_[Sb4Pd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3688] _cell_length_b [6.3688] _cell_length_c [6.3688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbPd2Rh] _chemical_formula_sum '[Sb4 Pd8 Rh4]' _cell_volume [258.3273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
oqmd-9752704
Cu17Ge
data_[Cu34Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0869] _cell_length_b [5.0869] _cell_length_c [31.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cu17Ge] _chemical_formula_sum '[Cu34 Ge2]' _cell_volume [714.2928] _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 6 0.0011 0.5006 0.3033 1 Cu Cu1 6 0.1664 0.3328 0.6314 1 Cu Cu2 6 0.1666 0.3332 0.4343 1 Cu Cu3 6 0.1668 0.3336 0.2363 1 Cu Cu4 3 0.0000 0.5000 0.5000 1 Cu Cu5 2 0.0000 0.0000 0.3032 1 Cu Cu6 2 0.3333 0.6667 0.3686 1 Cu Cu7 2 0.3333 0.6667 0.5658 1 Cu Cu8 1 0.0000 0.0000 0.5000 1 Ge Ge9 2 0.3333 0.6667 0.7666 1 ]
agm001532741
Cu2MnNPt
data_[Mn1Cu2Pt1N1] 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 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7479] _cell_length_b [4.7479] _cell_length_c [4.8399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCu2PtN] _chemical_formula_sum '[Mn1 Cu2 Pt1 N1]' _cell_volume [109.1015] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm005992741
Au3Nd4Rh
data_[Nd4Rh1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9130] _cell_length_b [4.7377] _cell_length_c [11.0832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Nd4RhAu3] _chemical_formula_sum '[Nd4 Rh1 Au3]' _cell_volume [205.4711] _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 [ Nd Nd0 1 0.0000 0.0000 0.1360 1 Nd Nd1 1 0.0000 0.5000 0.8744 1 Nd Nd2 1 0.5000 0.0000 0.6382 1 Nd Nd3 1 0.5000 0.5000 0.3460 1 Rh Rh4 1 0.5000 0.5000 0.0886 1 Au Au5 1 0.0000 0.0000 0.4138 1 Au Au6 1 0.0000 0.5000 0.5863 1 Au Au7 1 0.5000 0.0000 0.9167 1 ]
agm005947767
Ho3PmSc3
data_[Pm6Ho18Sc18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.3187] _cell_length_b [8.3187] _cell_length_c [20.9215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm(HoSc)3] _chemical_formula_sum '[Pm6 Ho18 Sc18]' _cell_volume [1253.8324] _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 [ Pm Pm0 6 0.0000 0.0000 0.3491 1 Ho Ho1 18 0.0537 0.4494 0.8804 1 Sc Sc2 18 0.0058 0.2251 0.0573 1 ]
agm001328186
CdCeOsSc
data_[Ce4Sc4Cd4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9883] _cell_length_b [6.9883] _cell_length_c [6.9883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeScCdOs] _chemical_formula_sum '[Ce4 Sc4 Cd4 Os4]' _cell_volume [341.2817] _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 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm002533575
CoN3Si
data_[Co1Si1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5392] _cell_length_b [3.5392] _cell_length_c [3.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoSiN3] _chemical_formula_sum '[Co1 Si1 N3]' _cell_volume [44.3306] _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 [ Co Co0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
agm003023747
HgSn2Ti2
data_[Ti4Sn4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3516] _cell_length_b [8.3516] _cell_length_c [3.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2Sn2Hg] _chemical_formula_sum '[Ti4 Sn4 Hg2]' _cell_volume [215.4103] _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 4 0.1219 0.6219 0.5000 1 Sn Sn1 4 0.1717 0.3283 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
agm003479084
InPr2Zn5
data_[Pr4Zn10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.6590] _cell_length_b [6.6590] _cell_length_c [7.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pr2Zn5In] _chemical_formula_sum '[Pr4 Zn10 In2]' _cell_volume [353.1392] _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 0.0000 0.5000 0.2319 1 Zn Zn1 8 0.2010 0.2010 0.4819 1 Zn Zn2 2 0.0000 0.0000 0.7530 1 In In3 2 0.0000 0.0000 0.1336 1 ]
agm001979106
BrCa2Tm
data_[Ca6Tm3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7842] _cell_length_b [3.7842] _cell_length_c [31.2105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2TmBr] _chemical_formula_sum '[Ca6 Tm3 Br3]' _cell_volume [387.0706] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2602 1 Tm Tm1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
agm001040487
GaLaPm
data_[La2Pm2Ga2] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.9459] _cell_length_b [4.9459] _cell_length_c [7.5716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaPmGa] _chemical_formula_sum '[La2 Pm2 Ga2]' _cell_volume [185.2155] _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 0.7468 1 Pm Pm1 2 0.0000 0.5000 0.2629 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 ]
agm005824763
Mg2Nd6Y
data_[Nd12Y2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C222] _cell_length_a [6.1945] _cell_length_b [10.6326] _cell_length_c [8.8343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [21] _chemical_formula_structural [Nd6YMg2] _chemical_formula_sum '[Nd12 Y2 Mg4]' _cell_volume [581.8645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2438 0.4150 0.6622 1 Nd Nd1 4 0.0000 0.1735 0.0000 1 Y Y2 2 0.0000 0.5000 0.0000 1 Mg Mg3 4 0.2500 0.2500 0.3283 1 ]
agm005583379
Mn3O12Pa4
data_[Pa8Mn6O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.3408] _cell_length_b [8.3408] _cell_length_c [8.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Pa4Mn3O12] _chemical_formula_sum '[Pa8 Mn6 O24]' _cell_volume [580.2639] _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 [ Pa Pa0 8 0.2500 0.2500 0.2500 1 Mn Mn1 6 0.0000 0.0000 0.5000 1 O O2 24 0.0000 0.1820 0.3184 1 ]
agm005743989
Co4Hf11In9
data_[Hf22In18Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [13.8430] _cell_length_b [20.5104] _cell_length_c [3.3363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf11In9Co4] _chemical_formula_sum '[Hf22 In18 Co8]' _cell_volume [947.2517] _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 8 0.2493 0.3302 0.0000 1 Hf Hf1 4 0.0000 0.1499 0.0000 1 Hf Hf2 4 0.0000 0.3761 0.0000 1 Hf Hf3 4 0.1816 0.5000 0.0000 1 Hf Hf4 2 0.0000 0.0000 0.0000 1 In In5 8 0.1057 0.2572 0.5000 1 In In6 8 0.1494 0.0719 0.5000 1 In In7 2 0.0000 0.5000 0.5000 1 Co Co8 8 0.1507 0.3974 0.5000 1 ]
agm2000000688
CaH2
data_[Ca4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [7.3023] _cell_length_b [7.3023] _cell_length_c [17.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [CaH2] _chemical_formula_sum '[Ca4 H8]' _cell_volume [796.1014] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5181 1 Ca Ca1 1 0.0000 0.0000 0.4541 1 H H2 6 0.1813 0.3626 0.4706 1 H H3 2 0.3333 0.6667 0.5840 1 ]
agm005486359
C4Pb3
data_[Pb3C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.5786] _cell_length_b [7.5786] _cell_length_c [2.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pb3C4] _chemical_formula_sum '[Pb3 C4]' _cell_volume [141.4168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 3 0.0000 0.5000 0.0000 1 C C1 2 0.0000 0.0000 0.2513 1 C C2 2 0.3333 0.6667 0.5000 1 ]
agm006115498
AlCu4Zn5
data_[Al2Zn10Cu8] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9652] _cell_length_b [3.9610] _cell_length_c [6.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [118.7389] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AlZn5Cu4] _chemical_formula_sum '[Al2 Zn10 Cu8]' _cell_volume [285.5259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Zn Zn1 4 0.1731 0.0000 0.6236 1 Zn Zn2 4 0.1732 0.0000 0.2210 1 Zn Zn3 2 0.0000 0.5000 0.5000 1 Cu Cu4 4 0.0224 0.0000 0.7730 1 Cu Cu5 4 0.1758 0.5000 0.9288 1 ]
agm004666266
AlCu6Ga2Pm3
data_[Pm3Al1Ga2Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5759] _cell_length_b [5.5759] _cell_length_c [8.4772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pm3Al(GaCu3)2] _chemical_formula_sum '[Pm3 Al1 Ga2 Cu6]' _cell_volume [228.2470] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.3333 0.6667 0.6206 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.0244 1 Cu Cu4 6 0.1797 0.3593 0.2773 1 ]
agm005009142
AsH2MgSr
data_[Sr4Mg4As4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3090] _cell_length_b [11.6002] _cell_length_c [6.5474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrMgAsH2] _chemical_formula_sum '[Sr4 Mg4 As4 H8]' _cell_volume [327.2737] _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 0.2786 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.4475 0.7500 1 H H3 8 0.0000 0.1650 0.5605 1 ]
agm001264470
AcHgSn
data_[Ac1Sn1Hg1] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8384] _cell_length_b [4.8384] _cell_length_c [4.6732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcSnHg] _chemical_formula_sum '[Ac1 Sn1 Hg1]' _cell_volume [94.7419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.3493 1 Sn Sn1 1 0.6667 0.3333 0.9038 1 Hg Hg2 1 0.3333 0.6667 0.7470 1 ]
agm001026259
BIrRb
data_[Rb2B2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9948] _cell_length_b [3.9948] _cell_length_c [10.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbBIr] _chemical_formula_sum '[Rb2 B2 Ir2]' _cell_volume [171.4354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7783 1 B B1 2 0.0000 0.5000 0.4357 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 ]
mp-674646
Bi6Ca4O13
data_[Ca4Bi6O13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7128] _cell_length_b [4.6111] _cell_length_c [23.6986] _cell_angle_alpha [91.5478] _cell_angle_beta [90.8470] _cell_angle_gamma [90.1695] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ca4Bi6O13] _chemical_formula_sum '[Ca4 Bi6 O13]' _cell_volume [405.5283] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.1655 0.5747 0.7217 1 Ca Ca1 1 0.2238 0.5918 0.8737 1 Ca Ca2 1 0.6898 0.0842 0.7977 1 Ca Ca3 1 0.7508 0.0968 0.9455 1 Bi Bi4 1 0.1381 0.5100 0.5376 1 Bi Bi5 1 0.1508 0.0098 0.1715 1 Bi Bi6 1 0.3778 0.0991 0.4074 1 Bi Bi7 1 0.5554 0.4065 0.0673 1 Bi Bi8 1 0.5584 0.0609 0.6368 1 Bi Bi9 1 0.8753 0.4590 0.3020 1 O O10 1 0.1211 0.0737 0.5705 1 O O11 1 0.1444 0.4392 0.1344 1 O O12 1 0.1710 0.0731 0.7088 1 O O13 1 0.1994 0.0910 0.8562 1 O O14 1 0.2282 0.1617 0.0092 1 O O15 1 0.3257 0.5161 0.3692 1 O O16 1 0.3272 0.2467 0.2557 1 O O17 1 0.4613 0.5653 0.6260 1 O O18 1 0.5998 0.3836 0.4855 1 O O19 1 0.6245 0.9919 0.1175 1 O O20 1 0.6685 0.5821 0.7763 1 O O21 1 0.7274 0.6026 0.9248 1 O O22 1 0.8439 0.0603 0.3527 1 ]
agm004041213
AuBaW2
data_[Ba3W6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9620] _cell_length_b [2.9620] _cell_length_c [32.9378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaW2Au] _chemical_formula_sum '[Ba3 W6 Au3]' _cell_volume [250.2611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 W W1 6 0.0000 0.0000 0.2371 1 Au Au2 3 -0.0000 -0.0000 0.5000 1 ]
agm003731407
MnPaPt3
data_[Pa2Mn2Pt6] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.4189] _cell_length_b [6.4189] _cell_length_c [5.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PaMnPt3] _chemical_formula_sum '[Pa2 Mn2 Pt6]' _cell_volume [185.3505] _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 [ Pa Pa0 2 0.3333 0.6667 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.1947 0.3893 0.7500 1 ]
agm005004786
BaBiHg2Tl
data_[Ba2Tl2Hg4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.9364] _cell_length_b [5.1892] _cell_length_c [13.2523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaTlHg2Bi] _chemical_formula_sum '[Ba2 Tl2 Hg4 Bi2]' _cell_volume [339.4654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5455 1 Tl Tl1 2 0.0000 0.5000 0.3061 1 Hg Hg2 2 0.0000 0.0000 0.9415 1 Hg Hg3 2 0.0000 0.5000 0.8282 1 Bi Bi4 2 0.0000 0.0000 0.1666 1 ]
agm003765047
CdLiTl6
data_[Li1Tl6Cd1] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8955] _cell_length_b [6.0691] _cell_length_c [6.5371] _cell_angle_alpha [86.9943] _cell_angle_beta [88.9158] _cell_angle_gamma [80.7914] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiTl6Cd] _chemical_formula_sum '[Li1 Tl6 Cd1]' _cell_volume [230.5538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0143 0.7508 0.4351 1 Tl Tl2 2 0.2539 0.5062 0.9184 1 Tl Tl3 2 0.4687 0.0384 0.2537 1 Cd Cd4 1 0.0000 0.0000 0.0000 1 ]
agm003757238
AuCu4Ni
data_[Cu16Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2650] _cell_length_b [6.6256] _cell_length_c [4.4499] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9526] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu4NiAu] _chemical_formula_sum '[Cu16 Ni4 Au4]' _cell_volume [322.3304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.1196 0.1882 0.5699 1 Cu Cu1 4 0.0000 0.1904 0.0000 1 Cu Cu2 4 0.1688 0.5000 0.3006 1 Ni Ni3 4 0.0485 0.5000 0.7646 1 Au Au4 4 0.2113 0.0000 0.1270 1 ]
oqmd-2071930
Cs2O5V2
data_[Cs2V2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8794] _cell_length_b [3.8794] _cell_length_c [9.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2V2O5] _chemical_formula_sum '[Cs2 V2 O5]' _cell_volume [137.8208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cs Cs1 1 0.0000 0.0000 0.5000 1 V V2 2 0.5000 0.5000 0.2923 1 O O3 4 0.0000 0.5000 0.2542 1 O O4 1 0.5000 0.5000 0.5000 1 ]
agm005999599
Pd4Pu3Sm
data_[Sm1Pu3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5042] _cell_length_b [5.0130] _cell_length_c [10.0788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SmPu3Pd4] _chemical_formula_sum '[Sm1 Pu3 Pd4]' _cell_volume [177.0511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.0000 1 Pu Pu1 2 0.5000 0.0000 0.2549 1 Pu Pu2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.2468 1 Pd Pd4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 ]
agm002549838
CuNaNb3
data_[Na1Nb3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6525] _cell_length_b [4.6525] _cell_length_c [4.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaNb3Cu] _chemical_formula_sum '[Na1 Nb3 Cu1]' _cell_volume [100.7040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Nb Nb1 3 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 ]
agm005590594
PrSm3Tm2
data_[Pr4Sm12Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2054] _cell_length_b [3.6198] _cell_length_c [17.8203] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3192] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrSm3Tm2] _chemical_formula_sum '[Pr4 Sm12 Tm8]' _cell_volume [798.8093] _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 [ Pr Pr0 4 0.1784 0.5000 0.7657 1 Sm Sm1 4 0.0699 0.0000 0.2645 1 Sm Sm2 4 0.0985 0.5000 0.0942 1 Sm Sm3 4 0.2080 0.0000 0.5799 1 Tm Tm4 4 0.0240 0.5000 0.4171 1 Tm Tm5 4 0.1432 0.0000 0.9329 1 ]
agm001003542
BiLiTi
data_[Li4Ti4Bi4] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6028] _cell_length_b [3.6028] _cell_length_c [21.9006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiTiBi] _chemical_formula_sum '[Li4 Ti4 Bi4]' _cell_volume [284.2766] _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 [ Li Li0 4 0.0000 0.0000 0.4266 1 Ti Ti1 4 0.0000 0.0000 0.2812 1 Bi Bi2 4 0.0000 0.0000 0.1466 1 ]
agm001937736
AgBi2Cd
data_[Cd3Ag3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4174] _cell_length_b [3.4174] _cell_length_c [33.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdAgBi2] _chemical_formula_sum '[Cd3 Ag3 Bi6]' _cell_volume [337.3201] _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 [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.0868 1 ]
agm001994299
Co2PaRh
data_[Pa3Co6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2785] _cell_length_b [4.2785] _cell_length_c [11.3851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaCo2Rh] _chemical_formula_sum '[Pa3 Co6 Rh3]' _cell_volume [180.4921] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Co Co1 6 0.0000 0.0000 0.2253 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
agm004932381
Ac2AuInPd6
data_[Ac12In6Pd36Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7197] _cell_length_b [6.7197] _cell_length_c [35.9513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2InPd6Au] _chemical_formula_sum '[Ac12 In6 Pd36 Au6]' _cell_volume [1405.8622] _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 0.1245 1 Ac Ac1 6 0.0000 0.0000 0.2876 1 In In2 6 0.0000 0.0000 0.4245 1 Pd Pd3 18 0.0631 0.5316 0.3018 1 Pd Pd4 18 0.0698 0.5349 0.8710 1 Au Au5 3 -0.0000 -0.0000 0.5000 1 Au Au6 3 0.0000 0.0000 0.0000 1 ]
agm003727114
BrCl3Re
data_[Re4Br4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9819] _cell_length_b [5.9816] _cell_length_c [12.0885] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ReBrCl3] _chemical_formula_sum '[Re4 Br4 Cl12]' _cell_volume [596.2221] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.3855 0.0172 0.3142 1 Br Br1 4 0.1709 0.7038 0.6332 1 Cl Cl2 4 0.2091 0.2366 0.8095 1 Cl Cl3 4 0.3862 0.7048 0.9820 1 Cl Cl4 4 0.4011 0.2485 0.6581 1 ]
agm006045830
Ga2Pr4S
data_[Pr8Ga4S2] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6008] _cell_length_b [4.3310] _cell_length_c [8.8372] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Ga2S] _chemical_formula_sum '[Pr8 Ga4 S2]' _cell_volume [396.0939] _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 0.0846 0.0000 0.3740 1 Pr Pr1 4 0.1745 0.5000 0.0860 1 Ga Ga2 4 0.1160 0.5000 0.6630 1 S S3 2 0.0000 0.0000 0.0000 1 ]
agm004707195
B4O12PmV3
data_[Pm3V9B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.7049] _cell_length_b [9.7049] _cell_length_c [7.7672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [PmV3(BO3)4] _chemical_formula_sum '[Pm3 V9 B12 O36]' _cell_volume [633.5473] _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 3 0.0000 0.0000 0.0000 1 V V1 9 0.0000 0.5517 0.0000 1 B B2 9 0.0000 0.4465 0.5000 1 B B3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0242 0.2125 0.1825 1 O O5 9 0.0000 0.5899 0.5000 1 O O6 9 0.0000 0.8570 0.5000 1 ]
agm002798450
AgBe2Zr
data_[Zr4Be8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.1272] _cell_length_b [4.1272] _cell_length_c [15.8282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ZrBe2Ag] _chemical_formula_sum '[Zr4 Be8 Ag4]' _cell_volume [269.6150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Be Be1 8 0.0000 0.2500 0.1250 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm003697244
Cd6ErTm8
data_[Er3Tm24Cd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.8589] _cell_length_b [8.8589] _cell_length_c [18.9414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Er(Tm4Cd3)2] _chemical_formula_sum '[Er3 Tm24 Cd18]' _cell_volume [1287.3639] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.0000 1 Tm Tm1 18 0.0002 0.6665 0.8844 1 Tm Tm2 6 0.0000 0.0000 0.3337 1 Cd Cd3 18 0.0001 0.3338 0.9470 1 ]
agm002798804
BeMoSc2
data_[Sc8Be4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1962] _cell_length_b [7.1962] _cell_length_c [5.4205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2BeMo] _chemical_formula_sum '[Sc8 Be4 Mo4]' _cell_volume [280.7054] _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 8 0.2234 0.2500 0.6250 1 Be Be1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
agm004086251
CTa2W
data_[Ta6W3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0779] _cell_length_b [3.0779] _cell_length_c [21.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ta2WC] _chemical_formula_sum '[Ta6 W3 C3]' _cell_volume [175.6725] _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 6 0.0000 0.0000 0.2268 1 W W1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
agm005587672
Ag2Cl6Pb
data_[Ag8Pb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.4657] _cell_length_b [9.6531] _cell_length_c [7.5872] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8839] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag2PbCl6] _chemical_formula_sum '[Ag8 Pb4 Cl24]' _cell_volume [1071.7374] _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 [ Ag Ag0 8 0.2459 0.1248 0.2264 1 Pb Pb1 4 0.0000 0.1800 0.7500 1 Cl Cl2 8 0.0847 0.1631 0.1545 1 Cl Cl3 8 0.0947 0.4189 0.7100 1 Cl Cl4 8 0.2116 0.1249 0.7607 1 ]
agm2000140222
NbNpSe4
data_[Np2Nb2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [13.1517] _cell_length_b [3.7557] _cell_length_c [18.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NpNbSe4] _chemical_formula_sum '[Np2 Nb2 Se8]' _cell_volume [908.7218] _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 [ Np Np0 2 0.3601 0.2500 0.5015 1 Nb Nb1 2 0.1041 0.7500 0.5023 1 Se Se2 2 0.0406 0.2500 0.5923 1 Se Se3 2 0.1873 0.2500 0.4164 1 Se Se4 2 0.2686 0.7500 0.5908 1 Se Se5 2 0.4607 0.7500 0.4146 1 ]
agm003486761
Sm2Tb6Tl
data_[Tb12Sm4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5186] _cell_length_b [10.2254] _cell_length_c [15.9843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb6Sm2Tl] _chemical_formula_sum '[Tb12 Sm4 Tl2]' _cell_volume [575.1075] _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 8 0.0000 0.1625 0.1765 1 Tb Tb1 4 0.0000 0.1945 0.5000 1 Sm Sm2 4 0.0000 0.5000 0.1538 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 ]
agm003716049
AcDySn3
data_[Ac8Dy8Sn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1648] _cell_length_b [17.2447] _cell_length_c [6.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcDySn3] _chemical_formula_sum '[Ac8 Dy8 Sn24]' _cell_volume [1249.8764] _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 [ Ac Ac0 8 0.1684 0.4266 0.9336 1 Dy Dy1 4 0.0000 0.0794 0.2500 1 Dy Dy2 4 0.0000 0.2304 0.7500 1 Sn Sn3 8 0.1069 0.3649 0.4371 1 Sn Sn4 8 0.1416 0.0782 0.6602 1 Sn Sn5 8 0.1643 0.2312 0.1764 1 ]
agm003749616
CeN4P
data_[Ce2P2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [5.6299] _cell_length_b [5.6299] _cell_length_c [4.4605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [CePN4] _chemical_formula_sum '[Ce2 P2 N8]' _cell_volume [141.3819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 N N2 8 0.1765 0.3235 0.8031 1 ]
mp-1199776
C9H28INSn3
data_[Sn24H224C72I8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [16.5705] _cell_length_b [16.5705] _cell_length_c [16.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Sn3H28C9IN] _chemical_formula_sum '[Sn24 H224 C72 I8 N8]' _cell_volume [4549.9521] _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 [ Sn Sn0 12 0.0364 0.2163 0.1657 1 Sn Sn1 12 0.0373 0.2880 0.6784 1 H H2 12 0.0011 0.8966 0.9371 1 H H3 12 0.0035 0.3911 0.8042 1 H H4 12 0.0077 0.1314 0.6410 1 H H5 12 0.0107 0.5678 0.3873 1 H H6 12 0.0214 0.0656 0.2931 1 H H7 12 0.0248 0.7543 0.1872 1 H H8 12 0.0276 0.8266 0.4352 1 H H9 12 0.0308 0.5343 0.7013 1 H H10 12 0.0335 0.2942 0.8424 1 H H11 12 0.0485 0.3280 0.2837 1 H H12 12 0.0552 0.1377 0.7378 1 H H13 12 0.0655 0.8073 0.6989 1 H H14 12 0.0661 0.3652 0.1021 1 H H15 12 0.0790 0.6017 0.3103 1 H H16 12 0.0818 0.2337 0.3236 1 H H17 12 0.0874 0.6413 0.4098 1 H H18 12 0.0917 0.8536 0.8959 1 H H19 12 0.1152 0.1458 0.6485 1 H H20 4 0.1913 0.1913 0.1913 1 H H21 4 0.1945 0.3055 0.6945 1 C C22 12 0.0020 0.8257 0.7037 1 C C23 12 0.0306 0.8408 0.9183 1 C C24 12 0.0355 0.2633 0.2868 1 C C25 12 0.0358 0.3118 0.0774 1 C C26 12 0.0449 0.6195 0.3640 1 C C27 12 0.0565 0.1597 0.6756 1 I I28 4 0.1998 0.8002 0.3002 1 I I29 4 0.2019 0.7019 0.7981 1 N N30 4 0.1553 0.1553 0.1553 1 N N31 4 0.1585 0.3415 0.6585 1 ]
agm005564401
Ac5In2Te2
data_[Ac20In8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.0719] _cell_length_b [8.8317] _cell_length_c [8.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ac5(InTe)2] _chemical_formula_sum '[Ac20 In8 Te8]' _cell_volume [1336.2545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1393 0.1705 0.6646 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 In In2 8 0.0000 0.1242 0.3789 1 Te Te3 8 0.1987 0.0000 0.0000 1 ]
agm003860295
CaCl2Cr
data_[Ca1Cr1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6699] _cell_length_b [4.1384] _cell_length_c [6.2433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaCrCl2] _chemical_formula_sum '[Ca1 Cr1 Cl2]' _cell_volume [94.8215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.5000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]
agm005741791
AgBr5Tl
data_[Tl4Ag4Br20] 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/c] _cell_length_a [10.0056] _cell_length_b [12.3648] _cell_length_c [9.9174] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4371] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlAgBr5] _chemical_formula_sum '[Tl4 Ag4 Br20]' _cell_volume [1068.5536] _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 0.0000 0.1388 0.2500 1 Ag Ag1 4 0.0000 0.5000 0.0000 1 Br Br2 8 0.0201 0.2421 0.4855 1 Br Br3 8 0.2028 0.0297 0.8447 1 Br Br4 4 0.0000 0.4285 0.7500 1 ]
agm2000015359
Al2Te3
data_[Al4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [18.0542] _cell_length_b [6.7632] _cell_length_c [10.1235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Al2Te3] _chemical_formula_sum '[Al4 Te6]' _cell_volume [1236.1250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.5000 0.0462 0.2500 1 Al Al1 2 0.5000 0.5000 0.0000 1 Te Te2 4 0.4154 0.2000 0.0749 1 Te Te3 2 0.5000 0.3378 0.7500 1 ]
agm005947690
P3Ru5Sc
data_[Sc4P12Ru20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9936] _cell_length_b [12.6423] _cell_length_c [13.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ScP3Ru5] _chemical_formula_sum '[Sc4 P12 Ru20]' _cell_volume [526.4721] _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 0.0000 0.1670 0.2500 1 P P1 8 0.0000 0.3668 0.5537 1 P P2 4 0.0000 0.1257 0.7500 1 Ru Ru3 8 0.0000 0.1954 0.5871 1 Ru Ru4 8 0.0000 0.4877 0.1583 1 Ru Ru5 4 0.0000 0.0000 0.0000 1 ]
agm003732036
AlDy3Hg
data_[Dy6Al2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.1285] _cell_length_b [8.1285] _cell_length_c [4.9719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Dy3AlHg] _chemical_formula_sum '[Dy6 Al2 Hg2]' _cell_volume [284.4921] _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 6 0.1931 0.3861 0.7500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.2500 1 ]
agm005840284
Ag4Pm2Sm
data_[Pm4Sm2Ag8] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4350] _cell_length_b [5.4350] _cell_length_c [12.8411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm2SmAg4] _chemical_formula_sum '[Pm4 Sm2 Ag8]' _cell_volume [379.3229] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2788 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.0000 0.5000 0.1183 1 ]
oqmd-8880426
F4Te
data_[Te2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9577] _cell_length_b [5.0336] _cell_length_c [5.7979] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5207] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TeF4] _chemical_formula_sum '[Te2 F8]' _cell_volume [121.9989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.5000 1 F F1 4 0.1170 0.6356 0.3864 1 F F2 4 0.4119 0.1848 0.6244 1 ]
agm005860925
Ag2Er8Pb
data_[Er16Ag4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3059] _cell_length_b [5.1285] _cell_length_c [8.1816] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er8Ag2Pb] _chemical_formula_sum '[Er16 Ag4 Pb2]' _cell_volume [606.4980] _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 0.0621 0.0000 0.7277 1 Er Er1 4 0.1012 0.5000 0.4665 1 Er Er2 4 0.1544 0.0000 0.2155 1 Er Er3 4 0.1867 0.5000 0.9662 1 Ag Ag4 4 0.2113 0.0000 0.6203 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
agm003027231
Bi2InY2
data_[Y4In2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4700] _cell_length_b [8.4700] _cell_length_c [4.2020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2InBi2] _chemical_formula_sum '[Y4 In2 Bi4]' _cell_volume [301.4550] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1480 0.3520 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.1588 0.6588 0.5000 1 ]
agm005159323
MnPb2S5Sc
data_[Sc4Mn4Pb8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8458] _cell_length_b [17.2106] _cell_length_c [12.5775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [ScMnPb2S5] _chemical_formula_sum '[Sc4 Mn4 Pb8 S20]' _cell_volume [832.4869] _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 0.0000 0.2017 0.0268 1 Mn Mn1 4 0.0000 0.4415 0.4350 1 Pb Pb2 4 0.0000 0.1253 0.3205 1 Pb Pb3 4 0.0000 0.1274 0.6697 1 S S4 4 0.0000 0.0466 0.0334 1 S S5 4 0.0000 0.2938 0.6660 1 S S6 4 0.0000 0.3129 0.3854 1 S S7 4 0.0000 0.3488 0.0087 1 S S8 4 0.0000 0.4968 0.7786 1 ]
agm005990493
Fe8HoMg3
data_[Ho3Mg9Fe24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.9723] _cell_length_b [4.9723] _cell_length_c [24.2530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoMg3Fe8] _chemical_formula_sum '[Ho3 Mg9 Fe24]' _cell_volume [519.2942] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.8755 1 Mg Mg1 3 0.0000 0.0000 0.0024 1 Mg Mg2 3 0.0000 0.0000 0.3746 1 Mg Mg3 3 0.0000 0.0000 0.4969 1 Fe Fe4 9 0.0003 0.5002 0.9392 1 Fe Fe5 9 0.1671 0.3342 0.7694 1 Fe Fe6 3 0.0000 0.0000 0.1874 1 Fe Fe7 3 0.0000 0.0000 0.6872 1 ]
agm004436794
NiOsP2
data_[Ni2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.7888] _cell_length_b [5.0020] _cell_length_c [7.7250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NiP2Os] _chemical_formula_sum '[Ni2 P4 Os2]' _cell_volume [107.7600] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.5000 0.0000 1 P P1 4 0.0000 0.0000 0.2429 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
agm005955956
Ac6ErNd3
data_[Ac12Nd6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1726] _cell_length_b [7.4596] _cell_length_c [9.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Nd3Er] _chemical_formula_sum '[Ac12 Nd6 Er2]' _cell_volume [827.6674] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1669 0.2449 0.2982 1 Ac Ac1 4 0.1294 0.5000 0.9065 1 Nd Nd2 4 0.0873 0.0000 0.6606 1 Nd Nd3 2 0.0000 0.0000 0.0000 1 Er Er4 2 0.0000 0.5000 0.5000 1 ]
agm004682910
CrO8Pr3Rb3
data_[Rb9Pr9Cr3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0552] _cell_length_b [7.0552] _cell_length_c [19.8903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Pr3CrO8] _chemical_formula_sum '[Rb9 Pr9 Cr3 O24]' _cell_volume [857.4218] _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 [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Pr Pr1 9 0.0000 0.5000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0370 0.5185 0.2222 1 O O4 6 0.0000 0.0000 0.2277 1 ]
agm004642300
Mn2S6Tl3Tm
data_[Tm2Mn4Tl6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4701] _cell_length_b [11.1616] _cell_length_c [7.8047] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8357] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmMn2(TlS2)3] _chemical_formula_sum '[Tm2 Mn4 Tl6 S12]' _cell_volume [542.2435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.3334 0.0000 1 Tl Tl2 4 0.0000 0.1608 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2404 0.1807 0.1840 1 S S5 4 0.1984 0.5000 0.1790 1 ]
agm005955420
Li3NdTl4
data_[Li9Nd3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0176] _cell_length_b [5.0176] _cell_length_c [25.9967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3NdTl4] _chemical_formula_sum '[Li9 Nd3 Tl12]' _cell_volume [566.8035] _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 0.2474 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Tl Tl3 6 0.0000 0.0000 0.1296 1 Tl Tl4 6 0.0000 0.0000 0.3865 1 ]
agm001047603
AuPPa
data_[Pa6P6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5450] _cell_length_b [4.5450] _cell_length_c [24.4310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaPAu] _chemical_formula_sum '[Pa6 P6 Au6]' _cell_volume [437.0528] _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 0.2631 1 P P1 6 0.0000 0.0000 0.3751 1 Au Au2 6 0.0000 0.0000 0.1360 1 ]
agm001653562
CdCoGa2Mg
data_[Mg1Cd1Ga2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5669] _cell_length_b [4.5669] _cell_length_c [4.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCdGa2Co] _chemical_formula_sum '[Mg1 Cd1 Ga2 Co1]' _cell_volume [102.3623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
agm004167554
Al2HgTa
data_[Ta1Al2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5450] _cell_length_b [3.5450] _cell_length_c [5.7213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaAl2Hg] _chemical_formula_sum '[Ta1 Al2 Hg1]' _cell_volume [71.9008] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.7753 1 Al Al1 1 0.0000 0.0000 0.9899 1 Al Al2 1 0.5000 0.5000 0.2499 1 Hg Hg3 1 0.0000 0.0000 0.4849 1 ]
agm2000137799
AuTeTl
data_[Tl2Te2Au2] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6698] _cell_length_b [4.6698] _cell_length_c [20.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TlTeAu] _chemical_formula_sum '[Tl2 Te2 Au2]' _cell_volume [438.9335] _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 0.6274 1 Te Te1 2 0.0000 0.5000 0.4127 1 Au Au2 2 0.0000 0.0000 0.5000 1 ]
agm002904563
As2BrZn
data_[Zn4As8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9586] _cell_length_b [3.9586] _cell_length_c [23.0144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnAs2Br] _chemical_formula_sum '[Zn4 As8 Br4]' _cell_volume [360.6437] _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 4 0.0000 0.0000 0.5000 1 As As1 8 0.1896 0.2500 0.6250 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm001069522
Nb2PS4
data_[Nb4P2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4797] _cell_length_b [4.4797] _cell_length_c [12.7676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2PS4] _chemical_formula_sum '[Nb4 P2 S8]' _cell_volume [256.2209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.3756 1 P P1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1832 1 S S3 4 0.0000 0.5000 0.0000 1 ]
oqmd-5646758
Cl4CuK
data_[K4Cu4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2120] _cell_length_b [5.6218] _cell_length_c [9.6057] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KCuCl4] _chemical_formula_sum '[K4 Cu4 Cl16]' _cell_volume [643.5786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2415 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.5000 1 Cl Cl2 8 0.0678 0.2566 0.4349 1 Cl Cl3 8 0.2389 0.0345 0.1527 1 ]
agm005708938
CoMgO2
data_[Mg8Co8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0558] _cell_length_b [12.0938] _cell_length_c [5.2236] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MgCoO2] _chemical_formula_sum '[Mg8 Co8 O16]' _cell_volume [312.3083] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0605 0.7500 1 Mg Mg1 4 0.0000 0.3146 0.7500 1 Co Co2 4 0.0000 0.1898 0.2500 1 Co Co3 4 0.0000 0.4357 0.2500 1 O O4 8 0.2473 0.8124 0.2554 1 O O5 8 0.2475 0.0626 0.2467 1 ]
agm003897314
Ca2PtSr
data_[Sr3Ca6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1713] _cell_length_b [4.1713] _cell_length_c [30.2118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrCa2Pt] _chemical_formula_sum '[Sr3 Ca6 Pt3]' _cell_volume [455.2404] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ca Ca1 6 0.0000 0.0000 0.2177 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
agm004745281
HoIn2NdZn2
data_[Nd1Ho1Zn2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6999] _cell_length_b [4.6999] _cell_length_c [7.4139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NdHo(ZnIn)2] _chemical_formula_sum '[Nd1 Ho1 Zn2 In2]' _cell_volume [141.8249] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.2779 1 In In3 2 0.3333 0.6667 0.7371 1 ]
mp-770630
B3Cr2Li2O9Rb
data_[Rb2Li4Cr4B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.6727] _cell_length_b [5.2953] _cell_length_c [12.9315] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3722] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [RbLi2Cr2(BO3)3] _chemical_formula_sum '[Rb2 Li4 Cr4 B6 O18]' _cell_volume [388.1128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.2472 0.7500 1 Li Li1 4 0.4883 0.0994 0.8542 1 Cr Cr2 4 0.2668 0.3545 0.0291 1 B B3 4 0.2156 0.1965 0.4602 1 B B4 2 0.5000 0.3926 0.2500 1 O O5 4 0.0708 0.3870 0.4197 1 O O6 4 0.1934 0.0528 0.9400 1 O O7 4 0.3911 0.2917 0.5309 1 O O8 4 0.4076 0.2456 0.1660 1 O O9 2 0.5000 0.3507 0.7500 1 ]
agm004788969
Ac4HgIrRh2
data_[Ac8Hg2Ir2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [7.5316] _cell_length_b [7.9548] _cell_length_c [8.2073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [Ac4HgIrRh2] _chemical_formula_sum '[Ac8 Hg2 Ir2 Rh4]' _cell_volume [491.7154] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2410 0.2122 0.6814 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.5000 0.3390 1 ]
agm004996794
Ho2PmScTb
data_[Tb4Pm4Ho8Sc4] 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 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.1862] _cell_length_b [11.2407] _cell_length_c [7.0751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbPmHo2Sc] _chemical_formula_sum '[Tb4 Pm4 Ho8 Sc4]' _cell_volume [651.0416] _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 0.2663 0.2500 1 Pm Pm1 4 0.0000 0.2696 0.7500 1 Ho Ho2 8 0.1969 0.5000 0.0000 1 Sc Sc3 4 0.0000 0.0040 0.7500 1 ]
agm004904705
BaIO8Tb2
data_[Ba1Tb2I1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0057] _cell_length_b [7.4618] _cell_length_c [5.0441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaTb2IO8] _chemical_formula_sum '[Ba1 Tb2 I1 O8]' _cell_volume [188.4004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.5000 0.0000 1 Tb Tb1 2 0.5000 0.2311 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 O O3 4 0.1734 0.1843 0.1959 1 O O4 2 0.2832 0.0000 0.7429 1 O O5 2 0.3980 0.5000 0.6884 1 ]
agm001061184
FeMgRh
data_[Mg3Fe3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.2888] _cell_length_b [6.2888] _cell_length_c [4.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [MgFeRh] _chemical_formula_sum '[Mg3 Fe3 Rh3]' _cell_volume [140.7525] _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 [ Mg Mg0 3 0.0000 0.4322 0.0000 1 Fe Fe1 3 0.0000 0.7636 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
oqmd-5393069
Ba2HfW
data_[Ba8Hf4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6786] _cell_length_b [7.6786] _cell_length_c [7.6786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2HfW] _chemical_formula_sum '[Ba8 Hf4 W4]' _cell_volume [452.7290] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.2500 0.2500 0.7500 1 Hf Hf2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
agm005134723
Ho5Ir2RuTl2
data_[Ho10Tl4Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.6808] _cell_length_b [11.6808] _cell_length_c [3.5147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho5Tl2Ir2Ru] _chemical_formula_sum '[Ho10 Tl4 Ir4 Ru2]' _cell_volume [479.5469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0665 0.8060 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 Tl Tl2 4 0.1769 0.3231 0.0000 1 Ir Ir3 4 0.1352 0.6352 0.0000 1 Ru Ru4 2 0.0000 0.0000 0.0000 1 ]
agm005631260
Cd9In3Mg2
data_[Mg4Cd18In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.7054] _cell_length_b [8.4877] _cell_length_c [17.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2(Cd3In)3] _chemical_formula_sum '[Mg4 Cd18 In6]' _cell_volume [713.4946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2730 0.5000 1 Cd Cd1 8 0.0000 0.2378 0.1203 1 Cd Cd2 8 0.0000 0.3331 0.7145 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 In In4 4 0.0000 0.0000 0.3707 1 In In5 2 0.0000 0.0000 0.0000 1 ]
agm001082981
Ag2FNd4
data_[Nd8Ag4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9592] _cell_length_b [4.9592] _cell_length_c [15.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd4Ag2F] _chemical_formula_sum '[Nd8 Ag4 F2]' _cell_volume [379.2357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1896 1 Nd Nd1 4 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.3760 1 F F3 2 0.0000 0.0000 0.0000 1 ]
agm004276837
IrMg2W
data_[Mg4Ir2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8432] _cell_length_b [3.8432] _cell_length_c [8.8977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2IrW] _chemical_formula_sum '[Mg4 Ir2 W2]' _cell_volume [131.4190] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
agm004117796
CoPW2
data_[Co2P2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9475] _cell_length_b [4.2809] _cell_length_c [8.4729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CoPW2] _chemical_formula_sum '[Co2 P2 W4]' _cell_volume [106.9098] _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 0.0000 0.0000 0.5342 1 P P1 2 0.0000 0.5000 0.2318 1 W W2 2 0.0000 0.0000 0.9708 1 W W3 2 0.0000 0.5000 0.7632 1 ]
agm001458843
BCu2ReTc
data_[Cu2Re1Tc1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9009] _cell_length_b [3.9009] _cell_length_c [4.1608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu2ReTcB] _chemical_formula_sum '[Cu2 Re1 Tc1 B1]' _cell_volume [63.3168] _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 2 0.0000 0.5000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Re Re2 1 0.5000 0.5000 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
agm005965631
La3NiZn3
data_[La6Zn6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8289] _cell_length_b [4.5939] _cell_length_c [19.5617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [La3Zn3Ni] _chemical_formula_sum '[La6 Zn6 Ni2]' _cell_volume [344.0846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0059 1 La La1 2 0.0000 0.5000 0.1777 1 La La2 2 0.0000 0.5000 0.8104 1 Zn Zn3 2 0.0000 0.0000 0.4391 1 Zn Zn4 2 0.0000 0.5000 0.3642 1 Zn Zn5 2 0.0000 0.5000 0.6332 1 Ni Ni6 2 0.0000 0.0000 0.5694 1 ]
agm005935788
Ac3Au3Sn
data_[Ac12Sn4Au12] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9613] _cell_length_b [4.5541] _cell_length_c [16.3926] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6919] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3SnAu3] _chemical_formula_sum '[Ac12 Sn4 Au12]' _cell_volume [840.7385] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0279 0.5000 0.3869 1 Ac Ac1 4 0.0993 0.5000 0.9217 1 Ac Ac2 4 0.2424 0.5000 0.2268 1 Sn Sn3 4 0.2393 0.0000 0.3893 1 Au Au4 4 0.0169 0.0000 0.2274 1 Au Au5 4 0.1227 0.0000 0.0759 1 Au Au6 4 0.1283 0.0000 0.5412 1 ]
agm003353324
Ac2La7Pm3
data_[Ac2La7Pm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1058] _cell_length_b [3.7348] _cell_length_c [20.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4902] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac2La7Pm3] _chemical_formula_sum '[Ac2 La7 Pm3]' _cell_volume [455.4529] _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 0.1686 0.5000 0.1737 1 La La1 2 0.2579 0.5000 0.5315 1 Ac Ac2 2 0.3062 0.5000 0.7036 1 La La3 2 0.3316 0.0000 0.8590 1 La La4 1 0.0000 0.0000 0.0000 1 Pm Pm5 2 0.2083 0.0000 0.3691 1 Pm Pm6 1 0.5000 0.5000 0.0000 1 ]
agm004668442
Cs3O8RbV2
data_[Cs3Rb1V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.6248] _cell_length_b [6.6248] _cell_length_c [8.6598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3RbV2O8] _chemical_formula_sum '[Cs3 Rb1 V2 O8]' _cell_volume [329.1420] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6809 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Rb Rb2 1 0.0000 0.0000 0.5000 1 V V3 2 0.3333 0.6667 0.2211 1 O O4 6 0.1902 0.3804 0.2882 1 O O5 2 0.3333 0.6667 0.0198 1 ]
agm004617830
GaI6K3Na2
data_[K6Na4Ga2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.2200] _cell_length_b [4.8410] _cell_length_c [9.7661] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Na2GaI6] _chemical_formula_sum '[K6 Na4 Ga2 I12]' _cell_volume [974.9733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1653 0.0000 0.8337 1 K K1 2 0.0000 0.5000 0.5000 1 Na Na2 4 0.1679 0.0000 0.3351 1 Ga Ga3 2 0.0000 0.5000 0.0000 1 I I4 4 0.0066 0.0000 0.2417 1 I I5 4 0.1634 0.5000 0.0995 1 I I6 4 0.1719 0.5000 0.5702 1 ]
agm004259745
KTcY
data_[K1Y1Tc1] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.3751] _cell_length_b [5.3751] _cell_length_c [2.8413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KYTc] _chemical_formula_sum '[K1 Y1 Tc1]' _cell_volume [71.0930] _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 0.5000 1 Y Y1 1 0.3333 0.6667 0.5000 1 Tc Tc2 1 0.6667 0.3333 0.0000 1 ]
agm003683081
DyLa8Tb5
data_[La16Tb10Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.8458] _cell_length_b [9.8458] _cell_length_c [10.3709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [La8Tb5Dy] _chemical_formula_sum '[La16 Tb10 Dy2]' _cell_volume [1005.3608] _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 8 0.0676 0.6692 0.4078 1 La La1 8 0.0872 0.8163 0.7465 1 Tb Tb2 8 0.1048 0.7982 0.0735 1 Tb Tb3 2 0.0000 0.0000 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.7500 1 ]
agm002944311
Ag2AuSe2
data_[Ag4Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9063] _cell_length_b [3.9063] _cell_length_c [14.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2AuSe2] _chemical_formula_sum '[Ag4 Au2 Se4]' _cell_volume [216.1936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.5000 0.2500 1 Au Au1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.3887 1 ]
agm004756714
BaHgMg2Sn2
data_[Ba2Mg4Sn4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [7.7913] _cell_length_b [9.2039] _cell_length_c [5.3185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [BaMg2Sn2Hg] _chemical_formula_sum '[Ba2 Mg4 Sn4 Hg2]' _cell_volume [381.3927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Mg Mg1 4 0.1802 0.3011 0.5000 1 Sn Sn2 4 0.2109 0.6916 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm004096967
BaBrCr
data_[Ba4Cr4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7600] _cell_length_b [7.7600] _cell_length_c [7.7600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCrBr] _chemical_formula_sum '[Ba4 Cr4 Br4]' _cell_volume [467.2868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm003422292
CdHg3Sc2
data_[Sc16Cd8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.4343] _cell_length_b [9.7440] _cell_length_c [16.7902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sc2CdHg3] _chemical_formula_sum '[Sc16 Cd8 Hg24]' _cell_volume [1052.6706] _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 [ Sc Sc0 8 0.2480 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Cd Cd2 8 0.0000 0.0000 0.3330 1 Hg Hg3 16 0.0000 0.2472 0.4158 1 Hg Hg4 8 0.0000 0.0000 0.1670 1 ]
agm002146547
CuGeSe
data_[Cu4Ge4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.0344] _cell_length_b [6.0544] _cell_length_c [6.0743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [CuGeSe] _chemical_formula_sum '[Cu4 Ge4 Se4]' _cell_volume [221.9204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0039 0.2422 0.5019 1 Ge Ge1 4 0.1237 0.6190 0.3777 1 Se Se2 4 0.1150 0.1365 0.1185 1 ]