Datasets:
c-bone
/
alex_mp_20

Dataset card Data Studio Files
xet
Community
1
material_id
stringlengths
4
18
formula_reduced
stringlengths
1
17
CIF
stringlengths
763
1.71k
n_tokens
stringclasses
445 values
alex<agm002193924>
SrZnIn3
data_[Sr2Zn2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7329] _cell_length_b [4.7329] _cell_length_c [12.2785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrZnIn3] _chemical_formula_sum '[Sr2 Zn2 In6]' _cell_volume [275.0389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1.0 Zn Zn1 2 0.0000 0.5000 0.7500 1.0 In In2 4 0.0000 0.0000 0.1151 1.0 In In3 2 0.0000 0.5000 0.2500 1.0 ]
406
alex<agm005035120>
LiCeScS3
data_[Li2Ce2Sc2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7704] _cell_length_b [3.7814] _cell_length_c [8.3453] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiCeScS3] _chemical_formula_sum '[Li2 Ce2 Sc2 S6]' _cell_volume [237.0943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0931 0.2500 0.5887 1.0 Ce Ce1 2 0.1963 0.2500 0.2289 1.0 Sc Sc2 2 0.3331 0.7500 0.8460 1.0 S S3 2 0.1030 0.2500 0.8675 1.0 S S4 2 0.2269 0.7500 0.5102 1.0 S S5 2 0.4437 0.7500 0.1665 1.0 ]
501
mp-1523
ZrP2
data_[Zr4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5152] _cell_length_b [3.5266] _cell_length_c [8.8221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrP2] _chemical_formula_sum '[Zr4 P8]' _cell_volume [202.6988] _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 0.2204 0.7500 0.3369 1.0 P P1 4 0.0965 0.7500 0.6435 1.0 P P2 4 0.1103 0.7500 0.0392 1.0 ]
341
alex<agm002200893>
Sm3Co2B2N3
data_[Sm6Co4B4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5813] _cell_length_b [3.5813] _cell_length_c [19.9720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm3Co2B2N3] _chemical_formula_sum '[Sm6 Co4 B4 N6]' _cell_volume [256.1576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.3729 1.0 Sm Sm1 2 0.0000 0.0000 0.0000 1.0 Co Co2 4 0.0000 0.5000 0.2500 1.0 B B3 4 0.0000 0.0000 0.1969 1.0 N N4 4 0.0000 0.0000 0.1217 1.0 N N5 2 0.0000 0.0000 0.5000 1.0 ]
505
alex<agm002223208>
PrHfN2
data_[Pr3Hf3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3516] _cell_length_b [3.3516] _cell_length_c [17.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrHfN2] _chemical_formula_sum '[Pr3 Hf3 N6]' _cell_volume [170.2084] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1.0 Hf Hf1 3 -0.0000 -0.0000 0.5000 1.0 N N2 6 0.0000 0.0000 0.2345 1.0 ]
376
alex<agm004924719>
Rb2CeAgBr6
data_[Rb4Ce2Ag2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9304] _cell_length_b [8.2180] _cell_length_c [13.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8081] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CeAgBr6] _chemical_formula_sum '[Rb4 Ce2 Ag2 Br12]' _cell_volume [733.3483] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2711 0.0642 0.2518 1.0 Ce Ce1 2 0.0000 0.0000 0.5000 1.0 Ag Ag2 2 0.5000 0.0000 0.0000 1.0 Br Br3 4 0.1677 0.0171 0.7529 1.0 Br Br4 4 0.2432 0.7069 0.5422 1.0 Br Br5 4 0.3395 0.2033 0.5438 1.0 ]
505
alex<agm003209506>
Co2Ir
data_[Co8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1555] _cell_length_b [3.6775] _cell_length_c [7.7290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Co2Ir] _chemical_formula_sum '[Co8 Ir4]' _cell_volume [146.5369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.1206 0.2500 0.7484 1.0 Co Co1 4 0.1215 0.2500 0.4174 1.0 Ir Ir2 4 0.1314 0.2500 0.0871 1.0 ]
341
alex<agm002199306>
Ba3B2Pt7
data_[Ba9B6Pt21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7533] _cell_length_b [5.7533] _cell_length_c [23.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba3B2Pt7] _chemical_formula_sum '[Ba9 B6 Pt21]' _cell_volume [685.7855] _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 6 0.0000 0.0000 0.3563 1.0 Ba Ba1 3 -0.0000 -0.0000 0.5000 1.0 B B2 6 0.0000 0.0000 0.1703 1.0 Pt Pt3 18 0.0044 0.5022 0.5627 1.0 Pt Pt4 3 0.0000 0.0000 0.0000 1.0 ]
447
alex<agm001375086>
TmPdPbAu
data_[Tm4Pd4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9894] _cell_length_b [6.9894] _cell_length_c [6.9894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPdPbAu] _chemical_formula_sum '[Tm4 Pd4 Pb4 Au4]' _cell_volume [341.4441] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1.0 Pd Pd1 4 0.0000 0.0000 0.5000 1.0 Pb Pb2 4 0.2500 0.2500 0.7500 1.0 Au Au3 4 0.0000 0.0000 0.0000 1.0 ]
434
alex<agm001126695>
Tb2PrCd
data_[Tb2Pr1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6473] _cell_length_b [3.6473] _cell_length_c [9.1105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2PrCd] _chemical_formula_sum '[Tb2 Pr1 Cd1]' _cell_volume [121.1964] _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 [ Tb Tb0 2 0.0000 0.0000 0.2197 1.0 Pr Pr1 1 0.5000 0.5000 0.5000 1.0 Cd Cd2 1 0.5000 0.5000 0.0000 1.0 ]
372
alex<agm004766458>
Rb2MnHgS4
data_[Rb16Mn8Hg8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.8775 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.6557] _cell_length_b [12.9681] _cell_length_c [23.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2MnHgS4] _chemical_formula_sum '[Rb16 Mn8 Hg8 S32]' _cell_volume [2003.8867] _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 [ Rb Rb0 16 0.0000 0.0000 0.1805 1.0 Mn Mn1 8 0.0000 0.0000 0.5000 1.0 Hg Hg2 8 0.0000 0.0000 0.0000 1.0 S S3 32 0.0525 0.1583 0.6983 1.0 ]
444
alex<agm003019164>
Y2ZrSi2
data_[Y4Zr2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3013] _cell_length_b [7.3013] _cell_length_c [4.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2ZrSi2] _chemical_formula_sum '[Y4 Zr2 Si4]' _cell_volume [221.7228] _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 0.1761 0.3239 0.5000 1.0 Zr Zr1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.1227 0.6227 0.0000 1.0 ]
373
alex<agm004629611>
PrDy6Y3Sc2
data_[Pr2Dy12Y6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1027] _cell_length_b [10.5560] _cell_length_c [11.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrDy6Y3Sc2] _chemical_formula_sum '[Pr2 Dy12 Y6 Sc4]' _cell_volume [741.4713] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 Dy Dy1 8 0.2490 0.3319 0.7539 1.0 Y Y2 4 0.0000 0.1673 0.5000 1.0 Dy Dy3 4 0.2462 0.5000 0.2460 1.0 Y Y4 2 0.0000 0.5000 0.5000 1.0 Sc Sc5 4 0.0000 0.3334 0.0000 1.0 ]
506
alex<agm001832138>
TbScCd
data_[Tb2Sc2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4632] _cell_length_b [3.4632] _cell_length_c [12.9306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TbScCd] _chemical_formula_sum '[Tb2 Sc2 Cd2]' _cell_volume [155.0904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0024 1.0 Sc Sc1 2 0.0000 0.0000 0.3215 1.0 Cd Cd2 2 0.0000 0.0000 0.6761 1.0 ]
372
alex<agm002055495>
KCl
data_[K2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3907] _cell_length_b [4.3907] _cell_length_c [7.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KCl] _chemical_formula_sum '[K2 Cl2]' _cell_volume [129.4955] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.2500 1.0 Cl Cl1 2 0.0000 0.0000 0.0000 1.0 ]
309
mp-1219768
Rb2BaBr4
data_[Rb8Ba4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [10.1423] _cell_length_b [10.1423] _cell_length_c [10.3209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2BaBr4] _chemical_formula_sum '[Rb8 Ba4 Br16]' _cell_volume [1061.6633] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1137 0.2500 0.6250 1.0 Ba Ba1 4 0.0000 0.0000 0.0000 1.0 Br Br2 16 0.0670 0.1822 0.2913 1.0 ]
380
mp-8016
AlCuSe2
data_[Al4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6427] _cell_length_b [5.6427] _cell_length_c [11.1428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCuSe2] _chemical_formula_sum '[Al4 Cu4 Se8]' _cell_volume [354.7842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1.0 Cu Cu1 4 0.0000 0.0000 0.0000 1.0 Se Se2 8 0.2482 0.2500 0.6250 1.0 ]
373
alex<agm004573662>
Rb2Ag2PdCl6
data_[Rb4Ag4Pd2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5627] _cell_length_b [7.1102] _cell_length_c [5.9676] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Ag2PdCl6] _chemical_formula_sum '[Rb4 Ag4 Pd2 Cl12]' _cell_volume [647.5841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2073 0.5000 0.2105 1.0 Ag Ag1 4 0.0380 0.0000 0.2570 1.0 Pd Pd2 2 0.0000 0.5000 0.5000 1.0 Cl Cl3 8 0.0745 0.2706 0.7393 1.0 Cl Cl4 4 0.1948 0.0000 0.2462 1.0 ]
473
alex<agm001194326>
TmZr5
data_[Tm2Zr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.6058] _cell_length_b [13.7354] _cell_length_c [4.5667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TmZr5] _chemical_formula_sum '[Tm2 Zr10]' _cell_volume [288.9068] _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 1.0 Zr Zr1 4 0.0000 0.1693 0.5000 1.0 Zr Zr2 4 0.0000 0.3314 0.0000 1.0 Zr Zr3 2 0.0000 0.5000 0.5000 1.0 ]
377
alex<agm002220834>
HoMgNi2
data_[Ho2Mg2Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3921] _cell_length_b [4.3921] _cell_length_c [8.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HoMgNi2] _chemical_formula_sum '[Ho2 Mg2 Ni4]' _cell_volume [137.0318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.7500 1.0 Mg Mg1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 4 0.3333 0.6667 0.0928 1.0 ]
373
alex<agm002298699>
Ca2YbSbO6
data_[Ca6Yb3Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8251] _cell_length_b [5.8251] _cell_length_c [14.2521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ca2YbSbO6] _chemical_formula_sum '[Ca6 Yb3 Sb3 O18]' _cell_volume [418.8069] _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 0.2741 1.0 Yb Yb1 3 0.0000 0.0000 0.0000 1.0 Sb Sb2 3 -0.0000 0.0000 0.5000 1.0 O O3 18 0.0387 0.4139 0.2508 1.0 ]
442
mp-769002
Li2BiO3
data_[Li8Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.5902] _cell_length_b [9.5460] _cell_length_c [5.6655] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0679] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li2BiO3] _chemical_formula_sum '[Li8 Bi4 O12]' _cell_volume [282.1272] _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 0.0112 0.4238 0.0038 1.0 Li Li1 4 0.4990 0.2442 0.0057 1.0 Bi Bi2 4 0.0093 0.0904 0.0105 1.0 O O3 4 0.2544 0.0766 0.7654 1.0 O O4 4 0.2610 0.2503 0.2574 1.0 O O5 4 0.2663 0.4215 0.7594 1.0 ]
473
alex<agm004602193>
YHo2Zr3N6
data_[Y2Ho4Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7796] _cell_length_b [10.0227] _cell_length_c [5.8497] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YHo2Zr3N6] _chemical_formula_sum '[Y2 Ho4 Zr6 N12]' _cell_volume [319.6925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1.0 Ho Ho1 4 0.0000 0.3333 0.0000 1.0 Zr Zr2 4 0.0000 0.1669 0.5000 1.0 Zr Zr3 2 0.0000 0.5000 0.5000 1.0 N N4 8 0.2439 0.3325 0.7346 1.0 N N5 4 0.2463 0.0000 0.7343 1.0 ]
506
alex<agm004962496>
Li2MgMnCl6
data_[Li6Mg3Mn3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.8775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.3801] _cell_length_b [6.3801] _cell_length_c [17.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Li2MgMnCl6] _chemical_formula_sum '[Li6 Mg3 Mn3 Cl18]' _cell_volume [616.2563] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0162 1.0 Li Li1 3 0.0000 0.0000 0.5137 1.0 Mg Mg2 3 0.0000 0.0000 0.8217 1.0 Mn Mn3 3 0.0000 0.0000 0.3204 1.0 Cl Cl4 9 0.0076 0.3159 0.9147 1.0 Cl Cl5 9 0.0096 0.6910 0.4152 1.0 ]
506
alex<agm004914872>
CsNa2HfI8
data_[Cs1Na2Hf1I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7738] _cell_length_b [10.6469] _cell_length_c [7.6363] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsNa2HfI8] _chemical_formula_sum '[Cs1 Na2 Hf1 I8]' _cell_volume [550.4464] _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 0.5000 0.0000 1.0 Na Na1 2 0.5000 0.2230 0.5000 1.0 Hf Hf2 1 0.0000 0.0000 0.0000 1.0 I I3 4 0.2407 0.1909 0.8559 1.0 I I4 2 0.2392 0.0000 0.3183 1.0 I I5 2 0.2504 0.5000 0.4895 1.0 ]
502
alex<agm004786386>
Ag2TeAuSe4
data_[Ag8Te4Au4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5453] _cell_length_b [11.0919] _cell_length_c [8.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [133.6358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag2TeAuSe4] _chemical_formula_sum '[Ag8 Te4 Au4 Se16]' _cell_volume [770.2946] _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 4 0.0000 0.5000 0.0000 1.0 Ag Ag1 4 0.2500 0.2500 0.0000 1.0 Te Te2 4 0.0000 0.0000 0.0000 1.0 Au Au3 4 0.2500 0.2500 0.5000 1.0 Se Se4 8 0.0671 0.2557 0.5740 1.0 Se Se5 8 0.2485 0.4788 0.5346 1.0 ]
506
alex<agm004828885>
Sr2HoScS4
data_[Sr2Ho1Sc1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8664] _cell_length_b [3.9903] _cell_length_c [7.0889] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8563] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2HoScS4] _chemical_formula_sum '[Sr2 Ho1 Sc1 S4]' _cell_volume [183.8063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1.0 Sr Sr1 1 0.5000 0.0000 0.5000 1.0 Ho Ho2 1 0.5000 0.5000 0.0000 1.0 Sc Sc3 1 0.0000 0.0000 0.0000 1.0 S S4 2 0.2338 0.5000 0.2194 1.0 S S5 2 0.2523 0.0000 0.7763 1.0 ]
502
alex<agm003381009>
Li4Pr3Pb4
data_[Li8Pr6Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8156] _cell_length_b [4.9235] _cell_length_c [30.4771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li4Pr3Pb4] _chemical_formula_sum '[Li8 Pr6 Pb8]' _cell_volume [572.5522] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0939 1.0 Li Li1 4 0.0000 0.5000 0.2420 1.0 Pr Pr2 4 0.0000 0.0000 0.3573 1.0 Pr Pr3 2 0.0000 0.5000 0.5000 1.0 Pb Pb4 4 0.0000 0.0000 0.1856 1.0 Pb Pb5 4 0.0000 0.5000 0.0516 1.0 ]
473
alex<agm003141977>
HfScAu
data_[Hf4Sc4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2747] _cell_length_b [3.3128] _cell_length_c [4.9402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfScAu] _chemical_formula_sum '[Hf4 Sc4 Au4]' _cell_volume [249.9517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2293 0.5000 0.7479 1.0 Sc Sc1 4 0.0870 0.5000 0.2293 1.0 Au Au2 4 0.0773 0.0000 0.7137 1.0 ]
371
alex<agm003302748>
Li15(CaMg)2
data_[Li45Ca6Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.0365] _cell_length_b [10.0365] _cell_length_c [14.7899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li15(CaMg)2] _chemical_formula_sum '[Li45 Ca6 Mg6]' _cell_volume [1290.1990] _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 18 0.0000 0.2851 0.0000 1.0 Li Li1 18 0.0045 0.5022 0.8548 1.0 Li Li2 9 0.0000 0.5000 0.5000 1.0 Ca Ca3 6 0.0000 0.0000 0.3441 1.0 Mg Mg4 6 0.0000 0.0000 0.1035 1.0 ]
451
alex<agm004958186>
YTl(InCl3)2
data_[Y2Tl2In4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3407] _cell_length_b [8.4093] _cell_length_c [12.7741] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [YTl(InCl3)2] _chemical_formula_sum '[Y2 Tl2 In4 Cl12]' _cell_volume [671.1843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1.0 Tl Tl1 2 0.5000 0.0000 0.0000 1.0 In In2 4 0.2984 0.5704 0.7744 1.0 Cl Cl3 4 0.0960 0.5731 0.2266 1.0 Cl Cl4 4 0.2448 0.2411 0.0848 1.0 Cl Cl5 4 0.3409 0.6590 0.0330 1.0 ]
507
alex<agm003587082>
K3TlHg8
data_[K9Tl3Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.3534] _cell_length_b [6.3534] _cell_length_c [32.2043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K3TlHg8] _chemical_formula_sum '[K9 Tl3 Hg24]' _cell_volume [1125.7881] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.3758 1.0 K K1 3 0.0000 0.0000 0.5047 1.0 K K2 3 0.0000 0.0000 0.9946 1.0 Tl Tl3 3 0.0000 0.0000 0.8734 1.0 Hg Hg4 9 0.0004 0.5002 0.4374 1.0 Hg Hg5 9 0.0009 0.5005 0.9380 1.0 Hg Hg6 3 0.0000 0.0000 0.1876 1.0 Hg Hg7 3 0.0000 0.0000 0.6877 1.0 ]
543
alex<agm002170721>
ErAlO3
data_[Er6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2808] _cell_length_b [5.2808] _cell_length_c [12.6579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [ErAlO3] _chemical_formula_sum '[Er6 Al6 O18]' _cell_volume [305.6962] _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 [ Er Er0 6 0.0000 0.0000 0.2500 1.0 Al Al1 6 0.0000 0.0000 0.0000 1.0 O O2 18 0.0000 0.4198 0.7500 1.0 ]
377
alex<agm003774700>
CuPd6W
data_[Cu1Pd6W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9336] _cell_length_b [3.9336] _cell_length_c [7.7342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuPd6W] _chemical_formula_sum '[Cu1 Pd6 W1]' _cell_volume [119.6765] _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 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 4 0.0000 0.5000 0.2548 1.0 Pd Pd2 1 0.5000 0.5000 0.0000 1.0 Pd Pd3 1 0.5000 0.5000 0.5000 1.0 W W4 1 0.0000 0.0000 0.5000 1.0 ]
438
alex<agm001315918>
NdYAlCd
data_[Nd4Y4Al4Cd4] 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 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4884] _cell_length_b [7.4884] _cell_length_c [7.4884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdYAlCd] _chemical_formula_sum '[Nd4 Y4 Al4 Cd4]' _cell_volume [419.9133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 Al Al2 4 0.2500 0.2500 0.7500 1.0 Cd Cd3 4 0.2500 0.2500 0.2500 1.0 ]
434
alex<agm002151318>
Ce2GaAg
data_[Ce8Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4044] _cell_length_b [7.4044] _cell_length_c [7.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ce2GaAg] _chemical_formula_sum '[Ce8 Ga4 Ag4]' _cell_volume [405.9418] _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 8 0.2500 0.2500 0.2500 1.0 Ga Ga1 4 0.0000 0.0000 0.5000 1.0 Ag Ag2 4 0.0000 0.0000 0.0000 1.0 ]
372
alex<agm004855207>
Y4Er2MgSc
data_[Y4Er2Mg1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9671] _cell_length_b [4.9671] _cell_length_c [9.7127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y4Er2MgSc] _chemical_formula_sum '[Y4 Er2 Mg1 Sc1]' _cell_volume [239.6374] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2525 1.0 Er Er1 1 0.0000 0.0000 0.5000 1.0 Er Er2 1 0.5000 0.5000 0.0000 1.0 Mg Mg3 1 0.0000 0.0000 0.0000 1.0 Sc Sc4 1 0.5000 0.5000 0.5000 1.0 ]
469
alex<agm005061585>
NaHfZrS4
data_[Na4Hf4Zr4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.6643] _cell_length_b [7.7187] _cell_length_c [10.9977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NaHfZrS4] _chemical_formula_sum '[Na4 Hf4 Zr4 S16]' _cell_volume [650.6116] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2500 0.3738 1.0 Hf Hf1 4 0.2500 0.2500 0.7500 1.0 Zr Zr2 4 0.0000 0.0000 0.0000 1.0 S S3 8 0.0000 0.0272 0.7619 1.0 S S4 8 0.2288 0.2500 0.9831 1.0 ]
470
alex<agm003191633>
BeReIr2
data_[Be1Re1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7738] _cell_length_b [2.7738] _cell_length_c [6.6730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeReIr2] _chemical_formula_sum '[Be1 Re1 Ir2]' _cell_volume [51.3425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.5000 0.5000 0.0000 1.0 Ir Ir2 2 0.0000 0.0000 0.2844 1.0 ]
371
alex<agm001199689>
CaLaGa2
data_[Ca1La1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2349] _cell_length_b [5.2349] _cell_length_c [3.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLaGa2] _chemical_formula_sum '[Ca1 La1 Ga2]' _cell_volume [105.0878] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 La La1 1 0.0000 0.0000 0.5000 1.0 Ga Ga2 2 0.0000 0.5000 0.0000 1.0 ]
372
alex<agm004510614>
Sm2AlNi4Ge3
data_[Sm2Al1Ni4Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1142] _cell_length_b [4.1142] _cell_length_c [9.8720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2AlNi4Ge3] _chemical_formula_sum '[Sm2 Al1 Ni4 Ge3]' _cell_volume [167.0970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.7534 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 Ni Ni2 2 0.0000 0.5000 0.3681 1.0 Ni Ni3 1 0.0000 0.0000 0.0000 1.0 Ni Ni4 1 0.5000 0.5000 0.0000 1.0 Ge Ge5 2 0.0000 0.5000 0.1271 1.0 Ge Ge6 1 0.0000 0.0000 0.5000 1.0 ]
536
alex<agm003585178>
Y3Zn8Ag
data_[Y9Zn24Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3765] _cell_length_b [5.3765] _cell_length_c [26.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y3Zn8Ag] _chemical_formula_sum '[Y9 Zn24 Ag3]' _cell_volume [670.8279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0068 1.0 Y Y1 3 0.0000 0.0000 0.4958 1.0 Y Y2 3 0.0000 0.0000 0.6226 1.0 Zn Zn3 9 0.0011 0.5005 0.0625 1.0 Zn Zn4 9 0.0019 0.5009 0.5621 1.0 Zn Zn5 3 0.0000 0.0000 0.3127 1.0 Zn Zn6 3 0.0000 0.0000 0.8117 1.0 Ag Ag7 3 0.0000 0.0000 0.1268 1.0 ]
542
alex<agm004792463>
YAl2GaNi4
data_[Y3Al6Ga3Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0723] _cell_length_b [4.0723] _cell_length_c [24.5447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YAl2GaNi4] _chemical_formula_sum '[Y3 Al6 Ga3 Ni12]' _cell_volume [352.5075] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0000 1.0 Al Al1 6 0.0000 0.0000 0.2406 1.0 Ga Ga2 3 -0.0000 -0.0000 0.5000 1.0 Ni Ni3 6 0.0000 0.0000 0.1325 1.0 Ni Ni4 6 0.0000 0.0000 0.4044 1.0 ]
475
alex<agm001027580>
PrTlCu
data_[Pr2Tl2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0975] _cell_length_b [5.0975] _cell_length_c [6.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrTlCu] _chemical_formula_sum '[Pr2 Tl2 Cu2]' _cell_volume [146.1730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.2500 1.0 Tl Tl1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 2 0.3333 0.6667 0.7500 1.0 ]
372
alex<agm001102408>
PrBeAu3
data_[Pr1Be1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6497] _cell_length_b [4.6497] _cell_length_c [4.6497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrBeAu3] _chemical_formula_sum '[Pr1 Be1 Au3]' _cell_volume [100.5267] _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 [ Pr Pr0 1 0.5000 0.5000 0.5000 1.0 Be Be1 1 0.0000 0.0000 0.0000 1.0 Au Au2 3 0.0000 0.0000 0.5000 1.0 ]
372
alex<agm002295109>
LuNi2Sn
data_[Lu2Ni4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3389] _cell_length_b [4.3389] _cell_length_c [8.4138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LuNi2Sn] _chemical_formula_sum '[Lu2 Ni4 Sn2]' _cell_volume [137.1782] _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 [ Lu Lu0 2 0.3333 0.6667 0.7500 1.0 Ni Ni1 4 0.3333 0.6667 0.0869 1.0 Sn Sn2 2 0.0000 0.0000 0.0000 1.0 ]
373
alex<agm002360691>
Sm2ZnPd2
data_[Sm4Zn2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5123] _cell_length_b [7.5123] _cell_length_c [3.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm2ZnPd2] _chemical_formula_sum '[Sm4 Zn2 Pd4]' _cell_volume [224.1809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1749 0.6749 0.5000 1.0 Zn Zn1 2 0.0000 0.0000 0.0000 1.0 Pd Pd2 4 0.1310 0.3690 0.0000 1.0 ]
373
alex<agm002266766>
Tb2InCu2
data_[Tb4In2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2600] _cell_length_b [13.9761] _cell_length_c [3.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb2InCu2] _chemical_formula_sum '[Tb4 In2 Cu4]' _cell_volume [215.4905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3669 0.5000 1.0 In In1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0000 0.2015 0.0000 1.0 ]
373
alex<agm004658597>
Ce2Sm(DyTm2)3
data_[Ce4Sm2Dy6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1285] _cell_length_b [10.6090] _cell_length_c [11.6770] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Sm(DyTm2)3] _chemical_formula_sum '[Ce4 Sm2 Dy6 Tm12]' _cell_volume [747.4675] _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 4 0.0000 0.3333 0.0000 1.0 Sm Sm1 2 0.0000 0.0000 0.0000 1.0 Dy Dy2 4 0.0000 0.1661 0.5000 1.0 Dy Dy3 2 0.0000 0.5000 0.5000 1.0 Tm Tm4 8 0.2484 0.3321 0.7503 1.0 Tm Tm5 4 0.2477 0.5000 0.2497 1.0 ]
509
alex<agm002324287>
SmZn2Au
data_[Sm4Zn8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5992] _cell_length_b [10.0871] _cell_length_c [6.8442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmZn2Au] _chemical_formula_sum '[Sm4 Zn8 Au4]' _cell_volume [317.5212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0895 0.2500 1.0 Zn Zn1 8 0.0000 0.3802 0.0606 1.0 Au Au2 4 0.0000 0.2044 0.7500 1.0 ]
372
alex<agm001373081>
LiDyScAu
data_[Li4Dy4Sc4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0149] _cell_length_b [7.0149] _cell_length_c [7.0149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiDyScAu] _chemical_formula_sum '[Li4 Dy4 Sc4 Au4]' _cell_volume [345.1986] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1.0 Dy Dy1 4 0.2500 0.2500 0.7500 1.0 Sc Sc2 4 0.2500 0.2500 0.2500 1.0 Au Au3 4 0.0000 0.0000 0.0000 1.0 ]
434
alex<agm002249500>
TbAlBr
data_[Tb2Al2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2300] _cell_length_b [4.2300] _cell_length_c [11.4559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbAlBr] _chemical_formula_sum '[Tb2 Al2 Br2]' _cell_volume [177.5201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.1813 1.0 Al Al1 2 0.3333 0.6667 0.0203 1.0 Br Br2 2 0.3333 0.6667 0.6677 1.0 ]
373
alex<agm003067847>
LaH3Ir
data_[La2H6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5048] _cell_length_b [4.6978] _cell_length_c [6.1225] _cell_angle_alpha [71.2486] _cell_angle_beta [89.5833] _cell_angle_gamma [81.9704] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaH3Ir] _chemical_formula_sum '[La2 H6 Ir2]' _cell_volume [121.3903] _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 0.2468 0.1666 0.7197 1.0 H H1 2 0.1959 0.0615 0.3107 1.0 Ir Ir2 2 0.2355 0.4260 0.1797 1.0 H H3 2 0.2691 0.7955 0.0865 1.0 H H4 2 0.4630 0.6540 0.6348 1.0 ]
436
alex<agm001160498>
La2CeLu
data_[La2Ce1Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5666] _cell_length_b [3.5666] _cell_length_c [10.0818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2CeLu] _chemical_formula_sum '[La2 Ce1 Lu1]' _cell_volume [128.2500] _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 0.0000 0.0000 0.2573 1.0 Ce Ce1 1 0.5000 0.5000 0.5000 1.0 Lu Lu2 1 0.5000 0.5000 0.0000 1.0 ]
373
alex<agm003639565>
TbTa4Ru5
data_[Tb1Ta4Ru5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1661] _cell_length_b [3.1661] _cell_length_c [16.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbTa4Ru5] _chemical_formula_sum '[Tb1 Ta4 Ru5]' _cell_volume [169.1432] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1.0 Ta Ta1 2 0.0000 0.0000 0.2096 1.0 Ta Ta2 2 0.0000 0.0000 0.4045 1.0 Ru Ru3 2 0.5000 0.5000 0.1276 1.0 Ru Ru4 2 0.5000 0.5000 0.3114 1.0 Ru Ru5 1 0.5000 0.5000 0.5000 1.0 ]
473
alex<agm004807134>
BaSr2LaTl4
data_[Ba3Sr6La3Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8198] _cell_length_b [5.8198] _cell_length_c [28.6554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaSr2LaTl4] _chemical_formula_sum '[Ba3 Sr6 La3 Tl12]' _cell_volume [840.5355] _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 1.0 Sr Sr1 6 0.0000 0.0000 0.2503 1.0 La La2 3 -0.0000 -0.0000 0.5000 1.0 Tl Tl3 6 0.0000 0.0000 0.1276 1.0 Tl Tl4 6 0.0000 0.0000 0.3809 1.0 ]
475
alex<agm005205147>
TbCeGeRh
data_[Tb2Ce2Ge2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3036] _cell_length_b [4.2774] _cell_length_c [9.9987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbCeGeRh] _chemical_formula_sum '[Tb2 Ce2 Ge2 Rh2]' _cell_volume [184.0562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.1350 1.0 Ce Ce1 2 0.5000 0.0000 0.8471 1.0 Ge Ge2 2 0.0000 0.0000 0.4272 1.0 Rh Rh3 2 0.5000 0.0000 0.5907 1.0 ]
433
alex<agm005052837>
BaSmGaSe4
data_[Ba2Sm2Ga2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8947] _cell_length_b [7.0569] _cell_length_c [8.8187] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaSmGaSe4] _chemical_formula_sum '[Ba2 Sm2 Ga2 Se8]' _cell_volume [409.1252] _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 0.2482 0.2500 0.0606 1.0 Sm Sm1 2 0.2292 0.2500 0.5560 1.0 Ga Ga2 2 0.2278 0.7500 0.3219 1.0 Se Se3 4 0.0118 0.5108 0.7240 1.0 Se Se4 2 0.4244 0.7500 0.1384 1.0 Se Se5 2 0.4423 0.7500 0.5909 1.0 ]
501
alex<agm002286119>
MgCuSi
data_[Mg2Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8839] _cell_length_b [3.8839] _cell_length_c [6.0889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgCuSi] _chemical_formula_sum '[Mg2 Cu2 Si2]' _cell_volume [91.8506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.3303 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Si Si2 2 0.0000 0.5000 0.7673 1.0 ]
370
alex<agm003649706>
Hf5ReRh4
data_[Hf5Re1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3224] _cell_length_b [3.3224] _cell_length_c [15.8994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf5ReRh4] _chemical_formula_sum '[Hf5 Re1 Rh4]' _cell_volume [175.5066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.5000 0.5000 0.0982 1.0 Hf Hf1 2 0.5000 0.5000 0.3008 1.0 Hf Hf2 1 0.5000 0.5000 0.5000 1.0 Re Re3 1 0.0000 0.0000 0.0000 1.0 Rh Rh4 2 0.0000 0.0000 0.2039 1.0 Rh Rh5 2 0.0000 0.0000 0.4007 1.0 ]
473
alex<agm005129648>
Be2GeRu5W2
data_[Be4Ge2Ru10W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.3330] _cell_length_b [9.3330] _cell_length_c [2.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2GeRu5W2] _chemical_formula_sum '[Be4 Ge2 Ru10 W4]' _cell_volume [260.3465] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1247 0.3753 0.0000 1.0 Ge Ge1 2 0.0000 0.0000 0.0000 1.0 Ru Ru2 8 0.0645 0.2083 0.5000 1.0 Ru Ru3 2 0.0000 0.5000 0.5000 1.0 W W4 4 0.1749 0.6749 0.0000 1.0 ]
472
alex<agm004806095>
ErHf2AlIr4
data_[Er3Hf6Al3Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5367] _cell_length_b [4.5367] _cell_length_c [23.5428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErHf2AlIr4] _chemical_formula_sum '[Er3 Hf6 Al3 Ir12]' _cell_volume [419.6382] _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 1.0 Hf Hf1 6 0.0000 0.0000 0.2447 1.0 Al Al2 3 -0.0000 -0.0000 0.5000 1.0 Ir Ir3 6 0.0000 0.0000 0.1289 1.0 Ir Ir4 6 0.0000 0.0000 0.3900 1.0 ]
475
alex<agm001090439>
EuTmTl2
data_[Eu4Tm4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7835] _cell_length_b [7.7835] _cell_length_c [7.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuTmTl2] _chemical_formula_sum '[Eu4 Tm4 Tl8]' _cell_volume [471.5418] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1.0 Tm Tm1 4 0.0000 0.0000 0.5000 1.0 Tl Tl2 8 0.2500 0.2500 0.2500 1.0 ]
372
alex<agm003526432>
Hf2TiH8
data_[Hf4Ti2H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7266] _cell_length_b [3.2005] _cell_length_c [4.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2TiH8] _chemical_formula_sum '[Hf4 Ti2 H16]' _cell_volume [162.3300] _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 4 0.1636 0.0000 0.6467 1.0 Ti Ti1 2 0.0000 0.5000 0.0000 1.0 H H2 4 0.0103 0.0000 0.7738 1.0 H H3 4 0.0831 0.5000 0.4263 1.0 H H4 4 0.1646 0.5000 0.9426 1.0 H H5 4 0.2220 0.0000 0.3122 1.0 ]
475
alex<agm004902774>
Sc2NbBiO8
data_[Sc4Nb2Bi2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7585] _cell_length_b [6.9934] _cell_length_c [6.5378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc2NbBiO8] _chemical_formula_sum '[Sc4 Nb2 Bi2 O16]' _cell_volume [309.0104] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2412 1.0 Nb Nb1 2 0.0000 0.0000 0.0000 1.0 Bi Bi2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.0000 0.1922 0.2356 1.0 O O4 4 0.1914 0.5000 0.5000 1.0 O O5 4 0.2034 0.5000 0.0000 1.0 ]
503
alex<agm004599740>
Na3Y(ErSe3)2
data_[Na6Y2Er4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1444] _cell_length_b [12.3743] _cell_length_c [7.3990] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Y(ErSe3)2] _chemical_formula_sum '[Na6 Y2 Er4 Se12]' _cell_volume [619.3227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1663 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Y Y2 2 0.0000 0.0000 0.0000 1.0 Er Er3 4 0.0000 0.3333 0.0000 1.0 Se Se4 8 0.2440 0.1678 0.2283 1.0 Se Se5 4 0.2404 0.5000 0.2285 1.0 ]
508
alex<agm004963515>
CsK2SmI6
data_[Cs3K6Sm3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.8940] _cell_length_b [8.8940] _cell_length_c [23.6307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CsK2SmI6] _chemical_formula_sum '[Cs3 K6 Sm3 I18]' _cell_volume [1618.8335] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.8112 1.0 K K1 3 0.0000 0.0000 0.0086 1.0 K K2 3 0.0000 0.0000 0.5238 1.0 Sm Sm3 3 0.0000 0.0000 0.3262 1.0 I I4 9 0.0484 0.3627 0.9216 1.0 I I5 9 0.0718 0.6901 0.0756 1.0 ]
507
alex<agm005021114>
ErGa2CuNi
data_[Er2Ga4Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0888] _cell_length_b [4.0888] _cell_length_c [9.9111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ErGa2CuNi] _chemical_formula_sum '[Er2 Ga4 Cu2 Ni2]' _cell_volume [165.6932] _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 2 0.0000 0.0000 0.0000 1.0 Ga Ga1 4 0.0000 0.0000 0.3742 1.0 Cu Cu2 2 0.0000 0.5000 0.2500 1.0 Ni Ni3 2 0.0000 0.5000 0.7500 1.0 ]
435
alex<agm003479176>
Nd2AlPd5
data_[Nd4Al2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.2696] _cell_length_b [6.2696] _cell_length_c [8.2447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd2AlPd5] _chemical_formula_sum '[Nd4 Al2 Pd10]' _cell_volume [324.0870] _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 0.5000 0.2512 1.0 Al Al1 2 0.0000 0.0000 0.0464 1.0 Pd Pd2 8 0.2251 0.2251 0.4967 1.0 Pd Pd3 2 0.0000 0.0000 0.7422 1.0 ]
408
alex<agm003765868>
Li6CuPd
data_[Li6Cu1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [4.9124] _cell_length_b [4.9124] _cell_length_c [4.9124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Li6CuPd] _chemical_formula_sum '[Li6 Cu1 Pd1]' _cell_volume [118.5467] _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 6 0.0000 0.2523 0.5000 1.0 Cu Cu1 1 0.0000 0.0000 0.0000 1.0 Pd Pd2 1 0.5000 0.5000 0.5000 1.0 ]
372
alex<agm002146740>
RbCuI3
data_[Rb4Cu4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7565] _cell_length_b [7.9312] _cell_length_c [8.4551] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbCuI3] _chemical_formula_sum '[Rb4 Cu4 I12]' _cell_volume [808.1456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2293 0.5000 0.2219 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 2 0.0000 0.5000 0.5000 1.0 I I3 8 0.0312 0.2312 0.8099 1.0 I I4 4 0.2064 0.5000 0.6478 1.0 ]
441
alex<agm004577803>
Cs2Li2MgF6
data_[Cs6Li6Mg3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0032] _cell_length_b [6.0032] _cell_length_c [17.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2Li2MgF6] _chemical_formula_sum '[Cs6 Li6 Mg3 F18]' _cell_volume [552.7822] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.2787 1.0 Li Li1 6 0.0000 0.0000 0.0967 1.0 Mg Mg2 3 -0.0000 -0.0000 0.5000 1.0 F F3 18 0.0087 0.5044 0.2314 1.0 ]
444
alex<agm003605521>
BaSrLi
data_[Ba4Sr4Li4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9141] _cell_length_b [4.6523] _cell_length_c [7.1178] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaSrLi] _chemical_formula_sum '[Ba4 Sr4 Li4]' _cell_volume [577.9525] _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 0.1467 0.0000 0.3306 1.0 Sr Sr1 4 0.0738 0.5000 0.7868 1.0 Li Li2 4 0.2324 0.0000 0.8771 1.0 ]
372
alex<agm005140951>
Ta2Be2GaFe5
data_[Ta4Be4Ga2Fe10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.6380] _cell_length_b [8.6380] _cell_length_c [3.1175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2Be2GaFe5] _chemical_formula_sum '[Ta4 Be4 Ga2 Fe10]' _cell_volume [232.6106] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1760 0.6760 0.0000 1.0 Be Be1 4 0.1197 0.3803 0.0000 1.0 Ga Ga2 2 0.0000 0.0000 0.0000 1.0 Fe Fe3 8 0.0674 0.2129 0.5000 1.0 Fe Fe4 2 0.0000 0.5000 0.5000 1.0 ]
472
alex<agm003676621>
Tb5SmSe6
data_[Tb10Sm2Se12] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1337] _cell_length_b [12.3248] _cell_length_c [7.1047] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb5SmSe6] _chemical_formula_sum '[Tb10 Sm2 Se12]' _cell_volume [587.5757] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1633 0.5000 1.0 Tb Tb1 4 0.0000 0.3338 0.0000 1.0 Tb Tb2 2 0.0000 0.5000 0.5000 1.0 Sm Sm3 2 0.0000 0.0000 0.0000 1.0 Se Se4 8 0.2467 0.3309 0.7468 1.0 Se Se5 4 0.2456 0.5000 0.2504 1.0 ]
477
alex<agm001104306>
Eu3IrPb
data_[Eu3Ir1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5558] _cell_length_b [5.5558] _cell_length_c [5.5558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Eu3IrPb] _chemical_formula_sum '[Eu3 Ir1 Pb1]' _cell_volume [171.4921] _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 [ Eu Eu0 3 0.0000 0.0000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 Pb Pb2 1 0.5000 0.5000 0.5000 1.0 ]
372
alex<agm004802063>
PrSc(ZnAu2)2
data_[Pr3Sc3Zn6Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5954] _cell_length_b [4.5954] _cell_length_c [26.4296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrSc(ZnAu2)2] _chemical_formula_sum '[Pr3 Sc3 Zn6 Au12]' _cell_volume [483.3631] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1.0 Sc Sc1 3 -0.0000 -0.0000 0.5000 1.0 Zn Zn2 6 0.0000 0.0000 0.2406 1.0 Au Au3 6 0.0000 0.0000 0.1257 1.0 Au Au4 6 0.0000 0.0000 0.3935 1.0 ]
477
alex<agm001173535>
NbCr4W
data_[Nb4Cr16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8895] _cell_length_b [6.8895] _cell_length_c [6.8895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCr4W] _chemical_formula_sum '[Nb4 Cr16 W4]' _cell_volume [327.0184] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.2500 0.2500 0.2500 1.0 Cr Cr1 16 0.1252 0.1252 0.6252 1.0 W W2 4 0.0000 0.0000 0.0000 1.0 ]
375
alex<agm001194957>
Nb5Cr
data_[Nb10Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7184] _cell_length_b [13.4495] _cell_length_c [3.2591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nb5Cr] _chemical_formula_sum '[Nb10 Cr2]' _cell_volume [206.8198] _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 0.1568 0.5000 1.0 Nb Nb1 4 0.0000 0.3345 0.0000 1.0 Nb Nb2 2 0.0000 0.5000 0.5000 1.0 Cr Cr3 2 0.0000 0.0000 0.0000 1.0 ]
377
mp-3955
AlPO4
data_[Al3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [5.0550] _cell_length_b [5.0550] _cell_length_c [11.1644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [154] _chemical_formula_structural [AlPO4] _chemical_formula_sum '[Al3 P3 O12]' _cell_volume [247.0586] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.5270 0.3333 1.0 P P1 3 0.0000 0.5265 0.8333 1.0 O O2 6 0.1375 0.4177 0.9315 1.0 O O3 6 0.1710 0.4174 0.4448 1.0 ]
409
alex<agm001152902>
Pr2HgRh
data_[Pr2Hg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7233] _cell_length_b [3.7233] _cell_length_c [7.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2HgRh] _chemical_formula_sum '[Pr2 Hg1 Rh1]' _cell_volume [103.2533] _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 [ Pr Pr0 2 0.0000 0.0000 0.2256 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 Rh Rh2 1 0.5000 0.5000 0.0000 1.0 ]
372
alex<agm003629874>
TiReB2
data_[Ti2Re2B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.0599] _cell_length_b [3.1536] _cell_length_c [8.3760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TiReB2] _chemical_formula_sum '[Ti2 Re2 B4]' _cell_volume [80.8270] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.7333 1.0 Re Re1 2 0.5000 0.0000 0.0255 1.0 B B2 2 0.0000 0.0000 0.4362 1.0 B B3 2 0.5000 0.0000 0.3163 1.0 ]
403
alex<agm004583233>
Cs2Tl2HgF6
data_[Cs4Tl4Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2970] _cell_length_b [12.4406] _cell_length_c [6.7010] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Tl2HgF6] _chemical_formula_sum '[Cs4 Tl4 Hg2 F12]' _cell_volume [586.9428] _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 [ Cs Cs0 4 0.0000 0.3434 0.5000 1.0 Tl Tl1 4 0.0000 0.1517 0.0000 1.0 Hg Hg2 2 0.0000 0.0000 0.5000 1.0 F F3 8 0.1761 0.1381 0.6913 1.0 F F4 4 0.1834 0.0000 0.2285 1.0 ]
473
alex<agm004862914>
Tb2NdSm4Sc
data_[Tb2Nd1Sm4Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0622] _cell_length_b [5.0622] _cell_length_c [10.0936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2NdSm4Sc] _chemical_formula_sum '[Tb2 Nd1 Sm4 Sc1]' _cell_volume [258.6576] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1.0 Tb Tb1 1 0.5000 0.5000 0.0000 1.0 Nd Nd2 1 0.0000 0.0000 0.5000 1.0 Sm Sm3 4 0.0000 0.5000 0.2540 1.0 Sc Sc4 1 0.5000 0.5000 0.5000 1.0 ]
470
alex<agm003163882>
K2CdAu
data_[K2Cd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6705] _cell_length_b [5.6705] _cell_length_c [4.4010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2CdAu] _chemical_formula_sum '[K2 Cd1 Au1]' _cell_volume [141.5107] _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 2 0.0000 0.5000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 Au Au2 1 0.0000 0.0000 0.5000 1.0 ]
372
alex<agm003477852>
Nd5GaAg2
data_[Nd20Ga4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.6701] _cell_length_b [7.6701] _cell_length_c [15.8182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Nd5GaAg2] _chemical_formula_sum '[Nd20 Ga4 Ag8]' _cell_volume [930.5956] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 16 0.1662 0.3338 0.6559 1.0 Nd Nd1 4 0.0000 0.0000 0.0000 1.0 Ga Ga2 4 0.0000 0.0000 0.2500 1.0 Ag Ag3 8 0.1278 0.6278 0.5000 1.0 ]
410
alex<agm003762700>
CdPdBr6
data_[Cd3Pd3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6444] _cell_length_b [6.6444] _cell_length_c [18.0014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CdPdBr6] _chemical_formula_sum '[Cd3 Pd3 Br18]' _cell_volume [688.2448] _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 1.0 Pd Pd1 3 0.0000 0.0000 0.0000 1.0 Br Br2 18 0.0130 0.3628 0.5865 1.0 ]
378
alex<agm005156664>
LiSm2InSe5
data_[Li4Sm8In4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0956] _cell_length_b [17.9013] _cell_length_c [11.9501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [LiSm2InSe5] _chemical_formula_sum '[Li4 Sm8 In4 Se20]' _cell_volume [876.1383] _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 0.2228 0.0161 1.0 Sm Sm1 4 0.0000 0.1244 0.6787 1.0 Sm Sm2 4 0.0000 0.1256 0.3029 1.0 In In3 4 0.0000 0.4163 0.4727 1.0 Se Se4 4 0.0000 0.0362 0.0843 1.0 Se Se5 4 0.0000 0.2984 0.6583 1.0 Se Se6 4 0.0000 0.3022 0.3336 1.0 Se Se7 4 0.0000 0.3614 0.9948 1.0 Se Se8 4 0.0000 0.4931 0.2825 1.0 ]
604
alex<agm003315784>
Sc5(TlSn)2
data_[Sc20Tl8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [14.7667] _cell_length_b [7.7861] _cell_length_c [7.6861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sc5(TlSn)2] _chemical_formula_sum '[Sc20 Tl8 Sn8]' _cell_volume [883.7086] _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 16 0.1390 0.1714 0.3299 1.0 Sc Sc1 4 0.0000 0.0000 0.0000 1.0 Tl Tl2 8 0.0000 0.1348 0.6343 1.0 Sn Sn3 8 0.2068 0.0000 0.0000 1.0 ]
411
alex<agm001235398>
CeHO
data_[Ce4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5239] _cell_length_b [5.5239] _cell_length_c [5.5239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeHO] _chemical_formula_sum '[Ce4 H4 O4]' _cell_volume [168.5489] _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 0.2500 0.2500 0.2500 1.0 H H1 4 0.0000 0.0000 0.0000 1.0 O O2 4 0.0000 0.0000 0.5000 1.0 ]
371
alex<agm005070261>
RbTmMgBr6
data_[Rb2Tm2Mg2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.1187] _cell_length_b [7.1187] _cell_length_c [15.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbTmMgBr6] _chemical_formula_sum '[Rb2 Tm2 Mg2 Br12]' _cell_volume [680.2973] _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 0.0000 0.0000 1.0 Tm Tm1 2 0.3333 0.6667 0.2500 1.0 Mg Mg2 2 0.3333 0.6667 0.7500 1.0 Br Br3 12 0.0072 0.3772 0.6479 1.0 ]
440
alex<agm002159783>
Mg2Pd
data_[Mg8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.3693] _cell_length_b [6.3693] _cell_length_c [5.7116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Mg2Pd] _chemical_formula_sum '[Mg8 Pd4]' _cell_volume [231.7128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.1785 0.3215 0.0000 1.0 Pd Pd1 4 0.0000 0.0000 0.2500 1.0 ]
309
alex<agm004971043>
TmIn2AgCl6
data_[Tm2In4Ag2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2722] _cell_length_b [7.6436] _cell_length_c [12.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TmIn2AgCl6] _chemical_formula_sum '[Tm2 In4 Ag2 Cl12]' _cell_volume [579.2307] _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 0.5000 1.0 In In1 4 0.2743 0.5723 0.7549 1.0 Ag Ag2 2 0.5000 0.0000 0.0000 1.0 Cl Cl3 4 0.1537 0.5202 0.2441 1.0 Cl Cl4 4 0.2311 0.2140 0.0439 1.0 Cl Cl5 4 0.3354 0.6882 0.0408 1.0 ]
505
alex<agm002201388>
BaBr2
data_[Ba1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9768] _cell_length_b [4.9768] _cell_length_c [6.6239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaBr2] _chemical_formula_sum '[Ba1 Br2]' _cell_volume [142.0819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.7656 1.0 ]
310
alex<agm004489237>
Tb2Sc4Si3O2
data_[Tb4Sc8Si6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2560] _cell_length_b [4.2560] _cell_length_c [22.8231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Sc4Si3O2] _chemical_formula_sum '[Tb4 Sc8 Si6 O4]' _cell_volume [413.4167] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3046 1.0 Sc Sc1 8 0.0000 0.5000 0.0783 1.0 Si Si2 4 0.0000 0.0000 0.1705 1.0 Si Si3 2 0.0000 0.0000 0.0000 1.0 O O4 4 0.0000 0.0000 0.4107 1.0 ]
472
alex<agm002962274>
Zr(BeIr)2
data_[Zr2Be4Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8070] _cell_length_b [6.8070] _cell_length_c [2.8467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr(BeIr)2] _chemical_formula_sum '[Zr2 Be4 Ir4]' _cell_volume [131.9014] _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 [ Zr Zr0 2 0.0000 0.0000 0.0000 1.0 Be Be1 4 0.1173 0.6173 0.0000 1.0 Ir Ir2 4 0.1694 0.3306 0.5000 1.0 ]
374
alex<agm004909008>
K2BiPbBr8
data_[K2Bi1Pb1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3367] _cell_length_b [8.9769] _cell_length_c [7.3912] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2BiPbBr8] _chemical_formula_sum '[K2 Bi1 Pb1 Br8]' _cell_volume [484.7630] _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 2 0.5000 0.2468 0.5000 1.0 Bi Bi1 1 0.0000 0.0000 0.0000 1.0 Pb Pb2 1 0.0000 0.5000 0.0000 1.0 Br Br3 4 0.1241 0.2462 0.7763 1.0 Br Br4 2 0.3407 0.0000 0.2138 1.0 Br Br5 2 0.3428 0.5000 0.2087 1.0 ]
501
alex<agm003470000>
InSn2Pb5
data_[In4Sn8Pb20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6523] _cell_length_b [8.6523] _cell_length_c [13.2754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [InSn2Pb5] _chemical_formula_sum '[In4 Sn8 Pb20]' _cell_volume [993.8360] _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 [ In In0 4 0.0000 0.0000 0.2500 1.0 Sn Sn1 8 0.1407 0.3593 0.0000 1.0 Pb Pb2 16 0.1465 0.3535 0.6572 1.0 Pb Pb3 4 0.0000 0.0000 0.0000 1.0 ]
410
alex<agm003320903>
Tm7(NiBi)2
data_[Tm14Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6724] _cell_length_b [15.9572] _cell_length_c [9.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tm7(NiBi)2] _chemical_formula_sum '[Tm14 Ni4 Bi4]' _cell_volume [579.0843] _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 4 0.0000 0.1352 0.9003 1.0 Tm Tm1 4 0.0000 0.3155 0.0967 1.0 Tm Tm2 4 0.0000 0.3454 0.7523 1.0 Tm Tm3 2 0.0000 0.0000 0.4609 1.0 Ni Ni4 4 0.0000 0.2382 0.4087 1.0 Bi Bi5 2 0.0000 0.0000 0.1364 1.0 Bi Bi6 2 0.0000 0.5000 0.2328 1.0 ]
509
alex<agm004631437>
La3Pr6YHo2
data_[La6Pr12Y2Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4400] _cell_length_b [11.0930] _cell_length_c [12.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Pr6YHo2] _chemical_formula_sum '[La6 Pr12 Y2 Ho4]' _cell_volume [851.4290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1669 0.5000 1.0 La La1 2 0.0000 0.5000 0.5000 1.0 Pr Pr2 8 0.2486 0.1671 0.2432 1.0 Pr Pr3 4 0.2473 0.5000 0.2431 1.0 Y Y4 2 0.0000 0.0000 0.0000 1.0 Ho Ho5 4 0.0000 0.3333 0.0000 1.0 ]
506