Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_MgAlReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48831869 _cell_length_b 4.48831869 _cell_length_c 4.48831869 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlReMo _chemical_formula_sum 'Mg1 Al1 Re1 Mo1' _cell_volume 63.93461581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.17372058 3.17372058 3.17372058 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 1.58686029 1.58686029 1.58686029 1 Re Re3 1 4.76058087 4.76058087 4.76058087 1 [/CIF]
AlMgMoRe
F-43m
216
cubic
-43m
8,660.607728
false
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57771502 _cell_length_b 4.57771502 _cell_length_c 4.57771502 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K1 _cell_volume 73.84555653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2
Im-3m
229
cubic
m-3m
879.189726
false
[CIF] data_LiMgFeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25168381 _cell_length_b 4.25168381 _cell_length_c 4.25168381 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgFeW _chemical_formula_sum 'Li1 Mg1 Fe1 W1' _cell_volume 54.34603682 _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 Fe Fe0 1 3.00639445 3.00639445 3.00639445 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 4.50959168 4.50959168 4.50959168 1 W W3 1 1.50319723 1.50319723 1.50319723 1 [/CIF]
FeLiMgW
F-43m
216
cubic
-43m
8,278.276322
false
[CIF] data_K2TiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92989592 _cell_length_b 3.92989592 _cell_length_c 6.01762000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TiRu _chemical_formula_sum 'K2 Ti1 Ru1' _cell_volume 92.93661638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 1.96494796 3.00881000 1 K K1 1 1.96494796 0.00000000 3.00881000 1 Ru Ru2 1 1.96494796 1.96494796 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2RuTi
P4/mmm
123
tetragonal
4/mmm
4,058.295114
false
[CIF] data_AlWCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70290172 _cell_length_b 3.24537306 _cell_length_c 7.27728186 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.17691117 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlWCl2 _chemical_formula_sum 'Al1 W1 Cl2' _cell_volume 85.48564788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.21200947 0.00000000 2.22313386 1 Cl Cl1 1 0.26070194 1.62268653 0.55801561 1 Cl Cl2 1 0.41307853 0.00000000 4.84456038 1 W W3 1 0.36605717 1.62268653 3.04461538 1 [/CIF]
AlCl2W
Pm
6
monoclinic
m
5,472.4927
false
[CIF] data_TiCu2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74766118 _cell_length_b 2.74766118 _cell_length_c 7.66021831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCu2Au _chemical_formula_sum 'Ti1 Cu2 Au1' _cell_volume 57.83190558 _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 Au Au0 1 1.37383059 1.37383059 5.77200008 1 Cu Cu1 1 0.00000000 0.00000000 0.03163701 1 Cu Cu2 1 1.37383059 1.37383059 1.89932654 1 Ti Ti3 1 0.00000000 0.00000000 3.78736383 1 [/CIF]
AuCu2Ti
P4mm
99
tetragonal
4mm
10,679.173218
false
[CIF] data_BeBiPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11683356 _cell_length_b 5.11683356 _cell_length_c 3.13561719 _cell_angle_alpha 102.62047772 _cell_angle_beta 102.62047772 _cell_angle_gamma 112.11580329 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBiPd2 _chemical_formula_sum 'Be1 Bi1 Pd2' _cell_volume 69.99145925 _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 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 2.85700865 0.00000000 0.00000000 1 Pd Pd2 1 0.81499896 -2.12246833 1.44278722 1 Pd Pd3 1 0.81499896 2.12246833 1.44278722 1 [/CIF]
BeBiPd2
C2/m
12
monoclinic
2/m
10,221.451892
false
[CIF] data_Mn2HgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17592048 _cell_length_b 4.17592048 _cell_length_c 4.17592048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2HgB _chemical_formula_sum 'Mn2 Hg1 B1' _cell_volume 51.49222551 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 4.42923253 4.42923253 4.42923253 1 Mn Mn2 1 2.95282169 2.95282169 2.95282169 1 Mn Mn3 1 1.47641084 1.47641084 1.47641084 1 [/CIF]
BHgMn2
F-43m
216
cubic
-43m
10,360.654522
false
[CIF] data_VGeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61776096 _cell_length_b 3.61776096 _cell_length_c 8.17986111 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGeBr2 _chemical_formula_sum 'V1 Ge1 Br2' _cell_volume 107.05961208 _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 Br Br0 1 1.80888048 1.80888048 7.65900207 1 Br Br1 1 0.00000000 0.00000000 2.62182487 1 Ge Ge2 1 1.80888048 1.80888048 5.24627482 1 V V3 1 0.00000000 0.00000000 4.92255101 1 [/CIF]
Br2GeV
P4mm
99
tetragonal
4mm
4,395.489123
false
[CIF] data_AgBi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24419491 _cell_length_b 10.24419491 _cell_length_c 10.24419491 _cell_angle_alpha 18.49042281 _cell_angle_beta 18.49042281 _cell_angle_gamma 18.49042281 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBi2Os _chemical_formula_sum 'Ag1 Bi2 Os1' _cell_volume 94.45722566 _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 Ag Ag0 1 -0.00000000 -0.00000000 7.25239424 1 Bi Bi1 1 -0.00000000 0.00000000 29.82790444 1 Bi Bi2 1 -0.00000000 0.00000000 23.23857436 1 Os Os3 1 -0.00000000 -0.00000000 15.17891488 1 [/CIF]
AgBi2Os
R3m
160
trigonal
3m
12,588.173465
false
[CIF] data_EuHo2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39452745 _cell_length_b 5.39452745 _cell_length_c 5.39452745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuHo2Nb _chemical_formula_sum 'Eu1 Ho2 Nb1' _cell_volume 111.00568576 _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 1 3.81450694 3.81450694 3.81450694 1 Ho Ho1 1 1.90725347 1.90725347 1.90725347 1 Ho Ho2 1 5.72176041 5.72176041 5.72176041 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
EuHo2Nb
Fm-3m
225
cubic
m-3m
8,597.427284
false
[CIF] data_NaScRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58846906 _cell_length_b 4.58846906 _cell_length_c 4.58846906 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScRuW _chemical_formula_sum 'Na1 Sc1 Ru1 W1' _cell_volume 68.31065128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 4.86680639 4.86680639 4.86680639 1 Sc Sc2 1 1.62226880 1.62226880 1.62226880 1 W W3 1 3.24453759 3.24453759 3.24453759 1 [/CIF]
NaRuScW
F-43m
216
cubic
-43m
8,577.441917
false
[CIF] data_Sr2CoBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73234739 _cell_length_b 3.73234739 _cell_length_c 8.21392013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoBr _chemical_formula_sum 'Sr2 Co1 Br1' _cell_volume 114.42333294 _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 Br Br0 1 0.00000000 0.00000000 4.10696006 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 1.86617370 1.86617370 1.77044346 1 Sr Sr3 1 1.86617370 1.86617370 6.44347667 1 [/CIF]
BrCoSr2
P4/mmm
123
tetragonal
4/mmm
4,557.964174
false
[CIF] data_Sb2AsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56657142 _cell_length_b 7.56657142 _cell_length_c 7.56657142 _cell_angle_alpha 148.46122528 _cell_angle_beta 148.43737809 _cell_angle_gamma 45.22254454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2AsBr _chemical_formula_sum 'Sb2 As1 Br1' _cell_volume 118.23142331 _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 As As0 1 0.00000000 -0.00000000 7.42966253 1 Br Br1 1 -0.00000000 2.05785297 3.99904043 1 Sb Sb2 1 -0.00000000 -0.00000000 0.08972060 1 Sb Sb3 1 2.05633763 -0.00000000 2.45150409 1 [/CIF]
AsBrSb2
Imm2
44
orthorhombic
mm2
5,594.692276
false
[CIF] data_Bi3BrF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68946537 _cell_length_b 5.68946537 _cell_length_c 5.68946537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3BrF _chemical_formula_sum 'Bi3 Br1 F1' _cell_volume 184.16808618 _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 Bi Bi0 1 2.84473269 0.00000000 2.84473269 1 Bi Bi1 1 2.84473269 2.84473269 0.00000000 1 Bi Bi2 1 0.00000000 2.84473269 2.84473269 1 Br Br3 1 2.84473269 2.84473269 2.84473269 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi3BrF
Pm-3m
221
cubic
m-3m
6,544.519653
false
[CIF] data_V4SnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08633504 _cell_length_b 5.08633504 _cell_length_c 5.08633504 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4SnAs _chemical_formula_sum 'V4 Sn1 As1' _cell_volume 93.04646859 _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 As As0 1 -0.00000000 -0.00000000 0.00000000 1 Sn Sn1 1 1.79829100 1.79829100 1.79829100 1 V V2 1 2.69998933 2.69998933 4.49317467 1 V V3 1 2.69998933 4.49317467 2.69998933 1 V V4 1 4.49317467 2.69998933 2.69998933 1 V V5 1 4.49317467 4.49317467 4.49317467 1 [/CIF]
AsSnV4
F-43m
216
cubic
-43m
7,092.093336
false
[CIF] data_Ta2TcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75741257 _cell_length_b 4.75741257 _cell_length_c 4.75741257 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcBi _chemical_formula_sum 'Ta2 Tc1 Bi1' _cell_volume 76.13729614 _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 Bi Bi0 1 3.36399869 3.36399869 3.36399869 1 Ta Ta1 1 5.04599804 5.04599804 5.04599804 1 Ta Ta2 1 1.68199934 1.68199934 1.68199934 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiTa2Tc
Fm-3m
225
cubic
m-3m
14,607.81813
false
[CIF] data_BaMn2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04094459 _cell_length_b 3.04094459 _cell_length_c 7.87599524 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.65226262 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Re _chemical_formula_sum 'Ba1 Mn2 Re1' _cell_volume 72.80175599 _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 0.00000000 0.00000000 1.93178804 1 Mn Mn1 1 2.11904594 0.00000000 6.99704181 1 Mn Mn2 1 0.00000000 0.00000000 6.09980253 1 Re Re3 1 2.11904594 0.00000000 4.66135580 1 [/CIF]
BaMn2Re
Cmm2
35
orthorhombic
mm2
9,885.67345
false
[CIF] data_Be2BW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29835744 _cell_length_b 3.29835744 _cell_length_c 3.48155512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2BW _chemical_formula_sum 'Be2 B1 W1' _cell_volume 37.87640147 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Be Be1 1 0.00000000 1.64917872 1.74077756 1 Be Be2 1 1.64917872 0.00000000 1.74077756 1 W W3 1 1.64917872 1.64917872 0.00000000 1 [/CIF]
BBe2W
P4/mmm
123
tetragonal
4/mmm
9,323.899227
false
[CIF] data_Tc2SnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60050647 _cell_length_b 4.60050647 _cell_length_c 4.60050647 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2SnBr _chemical_formula_sum 'Tc2 Sn1 Br1' _cell_volume 68.84968203 _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 Br Br0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 3.25304932 3.25304932 3.25304932 1 Tc Tc2 1 1.62652466 1.62652466 1.62652466 1 Tc Tc3 1 4.87957398 4.87957398 4.87957398 1 [/CIF]
BrSnTc2
Fm-3m
225
cubic
m-3m
9,561.141095
false
[CIF] data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.78692069 _cell_length_b 12.78692069 _cell_length_c 3.74282400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si12 O24' _cell_volume 529.98305040 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 3.74265369 0.00000000 0.00000000 1 O O1 1 9.04426701 0.00000000 0.00000000 1 O O2 1 6.39346035 1.34660763 0.00000000 1 O O3 1 4.25307553 2.45551430 0.00000000 1 O O4 1 8.53384516 2.45551430 0.00000000 1 O O5 1 -1.87132684 3.24123317 0.00000000 1 O O6 1 1.87132684 3.24123317 0.00000000 1 O O7 1 4.36292659 4.86359526 0.00000000 1 O O8 1 8.42399410 4.86359526 0.00000000 1 O O9 1 0.00000000 4.91102860 0.00000000 1 O O10 1 6.39346035 6.16276955 0.00000000 1 O O11 1 -2.03053376 6.21020289 0.00000000 1 O O12 1 2.03053376 6.21020289 0.00000000 1 O O13 1 -4.52213350 7.83256499 0.00000000 1 O O14 1 4.52213350 7.83256499 0.00000000 1 O O15 1 -2.14038482 8.61828385 0.00000000 1 O O16 1 2.14038482 8.61828385 0.00000000 1 O O17 1 -0.00000000 9.72719052 0.00000000 1 O O18 1 5.15504362 0.00000000 1.87141200 1 O O19 1 7.63187707 0.00000000 1.87141200 1 O O20 1 -2.57752181 4.46439874 1.87141200 1 O O21 1 2.57752181 4.46439874 1.87141200 1 O O22 1 -3.81593853 6.60939942 1.87141200 1 O O23 1 3.81593853 6.60939942 1.87141200 1 Si Si24 1 7.91519374 1.05321754 0.57158997 1 Si Si25 1 3.34797662 3.69243054 0.57158997 1 Si Si26 1 -1.52375034 4.74564807 0.57158997 1 Si Si27 1 7.91721068 6.32815008 0.57158997 1 Si Si28 1 3.04548373 7.38136762 0.57158997 1 Si Si29 1 -1.52173339 10.02058062 0.57158997 1 Si Si30 1 4.87172696 1.05321754 3.17123403 1 Si Si31 1 9.43894407 3.69243054 3.17123403 1 Si Si32 1 1.52375034 4.74564807 3.17123403 1 Si Si33 1 4.86971001 6.32815008 3.17123403 1 Si Si34 1 -3.04548373 7.38136762 3.17123403 1 Si Si35 1 1.52173339 10.02058062 3.17123403 1 [/CIF]
O24Si12
P622
177
hexagonal
622
2,259.068316
false
[CIF] data_CuAgB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93085351 _cell_length_b 3.93085351 _cell_length_c 3.93085351 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAgB2 _chemical_formula_sum 'Cu1 Ag1 B2' _cell_volume 42.94826054 _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 Ag Ag0 1 2.77953317 2.77953317 2.77953317 1 B B1 1 4.16929975 4.16929976 4.16929976 1 B B2 1 1.38976658 1.38976658 1.38976658 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgB2Cu
Fm-3m
225
cubic
m-3m
7,463.495549
false
[CIF] data_Zr4TiCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64251930 _cell_length_b 5.64251930 _cell_length_c 5.64251930 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4TiCr _chemical_formula_sum 'Zr4 Ti1 Cr1' _cell_volume 127.02937517 _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 Cr Cr0 1 5.98479549 5.98479549 5.98479549 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 4.98695142 4.98695142 2.99277590 1 Zr Zr3 1 4.98695142 2.99277590 4.98695142 1 Zr Zr4 1 2.99277590 4.98695142 4.98695142 1 Zr Zr5 1 2.99277590 2.99277590 2.99277590 1 [/CIF]
CrTiZr4
F-43m
216
cubic
-43m
6,075.371473
false
[CIF] data_Mg2VGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98540906 _cell_length_b 3.92302955 _cell_length_c 6.07194004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2VGa _chemical_formula_sum 'Mg2 V1 Ga1' _cell_volume 71.11363858 _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 Ga Ga0 1 1.49270453 1.96151478 4.37928991 1 Mg Mg1 1 0.00000000 0.00000000 6.01141081 1 Mg Mg2 1 1.49270453 1.96151478 1.62715691 1 V V3 1 0.00000000 0.00000000 3.16199253 1 [/CIF]
GaMg2V
Pmm2
25
orthorhombic
mm2
3,952.644329
false
[CIF] data_VGaB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89478383 _cell_length_b 3.89478383 _cell_length_c 3.89478383 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaB _chemical_formula_sum 'V1 Ga1 B1' _cell_volume 41.77679107 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 2.75402806 2.75402806 2.75402806 1 V V2 1 1.37701403 1.37701403 1.37701403 1 [/CIF]
BGaV
F-43m
216
cubic
-43m
5,225.87299
false
[CIF] data_Mn2BTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83235089 _cell_length_b 4.83235089 _cell_length_c 4.83235089 _cell_angle_alpha 134.97963730 _cell_angle_beta 134.97963730 _cell_angle_gamma 65.56184015 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2BTe _chemical_formula_sum 'Mn2 B1 Te1' _cell_volume 55.62275947 _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 B B0 1 0.00000000 -0.00000000 0.00000000 1 Mn Mn1 1 1.85005393 0.00000000 2.03139214 1 Mn Mn2 1 0.00000000 0.00000000 4.06278427 1 Te Te3 1 0.00000000 1.85005393 2.03139214 1 [/CIF]
BMn2Te
I-4m2
119
tetragonal
-42m
7,412.261035
false
[CIF] data_LaNb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35215666 _cell_length_b 4.35135255 _cell_length_c 6.73720335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2Br _chemical_formula_sum 'La1 Nb2 Br1' _cell_volume 98.27164690 _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 Br Br0 1 0.00000000 0.00000000 3.50248520 1 La La1 1 1.67607833 2.17567627 4.75028155 1 Nb Nb2 1 0.00000000 0.00000000 0.86975052 1 Nb Nb3 1 1.67607833 2.17567627 0.98328775 1 [/CIF]
BrLaNb2
Pmm2
25
orthorhombic
mm2
6,837.079069
false
[CIF] data_Mn2CdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58116445 _cell_length_b 4.58116445 _cell_length_c 2.94532689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 99.46608435 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CdRu _chemical_formula_sum 'Mn2 Cd1 Ru1' _cell_volume 60.97206444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.96103493 0.00000000 0.00000000 1 Mn Mn1 1 1.48051747 -1.74780862 1.47266344 1 Mn Mn2 1 1.48051746 1.74780861 1.47266344 1 Ru Ru3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
CdMn2Ru
Cmmm
65
orthorhombic
mmm
8,806.444153
false
[CIF] data_CaNiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44483769 _cell_length_b 4.44483769 _cell_length_c 4.44483769 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiOs2 _chemical_formula_sum 'Ca1 Ni1 Os2' _cell_volume 62.09444095 _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 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 1.57148744 1.57148744 1.57148743 1 Os Os2 1 3.14297487 3.14297487 3.14297487 1 Os Os3 1 4.71446231 4.71446231 4.71446231 1 [/CIF]
CaNiOs2
F-43m
216
cubic
-43m
12,815.679623
false
[CIF] data_ZnNiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55471796 _cell_length_b 4.55471796 _cell_length_c 4.55471796 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiSe2 _chemical_formula_sum 'Zn1 Ni1 Se2' _cell_volume 66.81430741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 4.83100793 4.83100793 4.83100793 1 Se Se2 1 1.61033598 1.61033598 1.61033598 1 Zn Zn3 1 3.22067196 3.22067196 3.22067196 1 [/CIF]
NiSe2Zn
Fm-3m
225
cubic
m-3m
7,008.821636
false
[CIF] data_Nb2InSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11092602 _cell_length_b 5.11092602 _cell_length_c 2.89177308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.62809438 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2InSi _chemical_formula_sum 'Nb2 In1 Si1' _cell_volume 70.69468589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 2.90851526 0.00000000 0.00000000 1 Nb Nb1 1 1.45425763 -2.10131529 1.44588654 1 Nb Nb2 1 1.45425763 2.10131529 1.44588654 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InNb2Si
Cmmm
65
orthorhombic
mmm
7,721.177125
false
[CIF] data_Na2CrHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32324428 _cell_length_b 4.11154629 _cell_length_c 7.49069582 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CrHg _chemical_formula_sum 'Na2 Cr1 Hg1' _cell_volume 102.35041591 _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 Cr Cr0 1 0.00000000 0.00000000 4.11493345 1 Hg Hg1 1 1.66162214 2.05577314 5.27508418 1 Na Na2 1 0.00000000 0.00000000 7.24290952 1 Na Na3 1 1.66162214 2.05577314 2.09381240 1 [/CIF]
CrHgNa2
Pmm2
25
orthorhombic
mm2
4,843.946186
false
[CIF] data_HfTiAgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62459416 _cell_length_b 4.62459416 _cell_length_c 4.62459416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiAgRh _chemical_formula_sum 'Hf1 Ti1 Ag1 Rh1' _cell_volume 69.93681998 _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 Ag Ag0 1 4.90512284 4.90512284 4.90512284 1 Hf Hf1 1 3.27008189 3.27008189 3.27008189 1 Rh Rh2 1 1.63504095 1.63504095 1.63504095 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgHfRhTi
F-43m
216
cubic
-43m
10,378.976407
false
[CIF] data_ScCdSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87156617 _cell_length_b 4.87156617 _cell_length_c 3.48135193 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdSb _chemical_formula_sum 'Sc1 Cd1 Sb1' _cell_volume 71.55101063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 -0.00000002 2.81260006 0.09545390 1 Sb Sb1 1 2.43578306 1.40630003 1.04120235 1 Sc Sc2 1 0.00000000 0.00000000 2.34469568 1 [/CIF]
CdSbSc
P3m1
156
trigonal
3m
6,477.911875
false
[CIF] data_TaBeV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11007756 _cell_length_b 3.11007756 _cell_length_c 5.56264342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeV2 _chemical_formula_sum 'Ta1 Be1 V2' _cell_volume 53.80512683 _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 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.00000000 0.00000000 2.78132171 1 V V2 1 1.55503878 1.55503878 4.36381121 1 V V3 1 1.55503878 1.55503878 1.19883221 1 [/CIF]
BeTaV2
P4/mmm
123
tetragonal
4/mmm
9,007.426204
false
[CIF] data_CaSnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09403781 _cell_length_b 3.09403781 _cell_length_c 8.14684985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnIr2 _chemical_formula_sum 'Ca1 Sn1 Ir2' _cell_volume 77.99036365 _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 0.00000000 0.00000000 6.35810118 1 Ir Ir1 1 1.54701891 1.54701891 0.25606176 1 Ir Ir2 1 0.00000000 0.00000000 1.93731096 1 Sn Sn3 1 1.54701891 1.54701891 3.66880087 1 [/CIF]
CaIr2Sn
P4mm
99
tetragonal
4mm
11,566.061635
false
[CIF] data_La2ScRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31343723 _cell_length_b 6.31343723 _cell_length_c 6.31343723 _cell_angle_alpha 140.23217274 _cell_angle_beta 140.23217274 _cell_angle_gamma 57.50094663 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ScRh _chemical_formula_sum 'La2 Sc1 Rh1' _cell_volume 102.08756329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 2.14729812 0.00000000 2.76756713 1 La La1 1 0.00000000 -0.00000000 5.53513425 1 Rh Rh2 1 -0.00000000 2.14729812 2.76756712 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La2RhSc
I-4m2
119
tetragonal
-42m
6,923.914601
false
[CIF] data_NaZn2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69715194 _cell_length_b 9.69715194 _cell_length_c 9.69715194 _cell_angle_alpha 19.60630801 _cell_angle_beta 19.60630801 _cell_angle_gamma 19.60630801 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn2Hg _chemical_formula_sum 'Na1 Zn2 Hg1' _cell_volume 89.78580274 _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 Hg Hg0 1 0.00000000 -0.00000000 14.26183966 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 -0.00000000 21.49111884 1 Zn Zn3 1 0.00000000 -0.00000000 7.03256049 1 [/CIF]
HgNaZn2
R-3m
166
trigonal
-3m
6,553.319252
false
[CIF] data_In2TeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92597070 _cell_length_b 3.92597070 _cell_length_c 7.89046089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2TeBr _chemical_formula_sum 'In2 Te1 Br1' _cell_volume 121.61761426 _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 Br Br0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 1.96298535 1.96298535 2.07832791 1 In In2 1 1.96298535 1.96298535 5.81213298 1 Te Te3 1 0.00000000 0.00000000 3.94523044 1 [/CIF]
BrIn2Te
P4/mmm
123
tetragonal
4/mmm
5,968.609498
false
[CIF] data_PuCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83692800 _cell_length_b 6.83692800 _cell_length_c 4.06057200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuCl2 _chemical_formula_sum 'Pu2 Cl4' _cell_volume 189.80569031 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.00000000 0.00000000 0.00000000 1 Pu Pu1 1 3.41846400 3.41846400 2.03028600 1 Cl Cl2 1 2.01773470 2.01773470 0.00000000 1 Cl Cl3 1 4.81919330 4.81919330 0.00000000 1 Cl Cl4 1 1.40072930 5.43619870 2.03028600 1 Cl Cl5 1 5.43619870 1.40072930 2.03028600 1 [/CIF]
Cl4Pu2
P4_2/mnm
136
tetragonal
4/mmm
5,509.989869
false
[CIF] data_KTiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.98145458 _cell_length_b 10.98145458 _cell_length_c 10.98145458 _cell_angle_alpha 18.18786934 _cell_angle_beta 18.18786934 _cell_angle_gamma 18.18786934 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiSe2 _chemical_formula_sum 'K1 Ti1 Se2' _cell_volume 112.67375443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 -0.00000000 24.12747238 1 Se Se1 1 0.00000000 -0.00000000 0.04610900 1 Se Se2 1 0.00000000 -0.00000000 7.54306410 1 Ti Ti3 1 -0.00000000 -0.00000000 16.86995008 1 [/CIF]
KSe2Ti
R3m
160
trigonal
3m
3,609.018001
false
[CIF] data_YMn4Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87082574 _cell_length_b 4.87082574 _cell_length_c 4.87082574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMn4Si _chemical_formula_sum 'Y1 Mn4 Si1' _cell_volume 81.71330550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 2.56773841 2.56773841 4.32064941 1 Mn Mn1 1 2.56773841 4.32064941 2.56773841 1 Mn Mn2 1 4.32064941 2.56773841 2.56773841 1 Mn Mn3 1 4.32064941 4.32064941 4.32064941 1 Si Si4 1 -0.00000000 -0.00000000 0.00000000 1 Y Y5 1 1.72209696 1.72209696 1.72209696 1 [/CIF]
Mn4SiY
F-43m
216
cubic
-43m
6,843.142418
false
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.43513100 _cell_length_b 11.43513100 _cell_length_c 11.43513100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K20 _cell_volume 1495.28312684 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 10.00573963 8.03594683 0.54040142 1 K K1 1 0.71049899 0.71049899 0.71049899 1 K K2 1 2.31838133 5.17716408 1.42939138 1 K K3 1 9.28684724 3.56928174 2.14828376 1 K K4 1 5.17716408 1.42939138 2.31838133 1 K K5 1 6.25796692 7.14695687 3.39918417 1 K K6 1 2.14828376 9.28684724 3.56928174 1 K K7 1 9.11674967 10.89472958 4.28817413 1 K K8 1 10.72463201 6.42806449 5.00706651 1 K K9 1 1.42939138 2.31838133 5.17716408 1 K K10 1 7.14695687 3.39918417 6.25796692 1 K K11 1 5.00706651 10.72463201 6.42806449 1 K K12 1 3.39918417 6.25796692 7.14695687 1 K K13 1 7.86584926 7.86584926 7.86584926 1 K K14 1 0.54040142 10.00573963 8.03594683 1 K K15 1 10.89472958 4.28817413 9.11674967 1 K K16 1 3.56928174 2.14828376 9.28684724 1 K K17 1 8.03594683 0.54040142 10.00573963 1 K K18 1 6.42806449 5.00706651 10.72463201 1 K K19 1 4.28817413 9.11674967 10.89472958 1 [/CIF]
K20
P4_132
213
cubic
432
868.387443
false
[CIF] data_BaMgVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97568330 _cell_length_b 4.97568330 _cell_length_c 4.97568330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgVFe _chemical_formula_sum 'Ba1 Mg1 V1 Fe1' _cell_volume 87.10502124 _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 5.27750910 5.27750910 5.27750910 1 Fe Fe1 1 3.51833940 3.51833940 3.51833940 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 1.75916970 1.75916970 1.75916970 1 [/CIF]
BaFeMgV
F-43m
216
cubic
-43m
5,117.034576
false
[CIF] data_LiYGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46800260 _cell_length_b 3.46800260 _cell_length_c 6.42993860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYGe2 _chemical_formula_sum 'Li1 Y1 Ge2' _cell_volume 77.33314166 _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 Ge Ge0 1 1.73400130 1.73400130 5.10963173 1 Ge Ge1 1 1.73400130 1.73400130 1.32030687 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 3.21496930 1 [/CIF]
Ge2LiY
P4/mmm
123
tetragonal
4/mmm
5,178.089737
false
[CIF] data_YCrPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18532092 _cell_length_b 3.18532092 _cell_length_c 6.88502764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.12633994 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrPd2 _chemical_formula_sum 'Y1 Cr1 Pd2' _cell_volume 69.75337650 _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 Cr Cr0 1 0.00000000 0.00000000 1.39116665 1 Pd Pd1 1 2.19008146 0.00000000 0.17705021 1 Pd Pd2 1 0.00000000 0.00000000 5.33895964 1 Y Y3 1 2.19008146 0.00000000 3.42036489 1 [/CIF]
CrPd2Y
Cmm2
35
orthorhombic
mm2
8,421.13109
false
[CIF] data_CrFeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97003869 _cell_length_b 3.97003869 _cell_length_c 3.97003869 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeOs _chemical_formula_sum 'Cr1 Fe1 Os1' _cell_volume 44.24551150 _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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 2.80724128 2.80724128 2.80724128 1 Os Os2 1 1.40362064 1.40362064 1.40362064 1 [/CIF]
CrFeOs
F-43m
216
cubic
-43m
11,186.642202
false
[CIF] data_Cr3(W10C3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20227266 _cell_length_b 8.20227266 _cell_length_c 8.20227266 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3(W10C3)2 _chemical_formula_sum 'Cr3 W20 C6' _cell_volume 390.20030850 _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 C C0 1 8.36413067 5.79988262 5.79988262 1 C C1 1 3.23563457 5.79988262 5.79988262 1 C C2 1 5.79988262 5.79988262 8.36413067 1 C C3 1 5.79988262 5.79988262 3.23563457 1 C C4 1 5.79988262 8.36413067 5.79988262 1 C C5 1 5.79988262 3.23563457 5.79988262 1 Cr Cr6 1 0.00000000 0.00000000 0.00000000 1 Cr Cr7 1 8.69982393 8.69982393 8.69982393 1 Cr Cr8 1 2.89994131 2.89994131 2.89994131 1 W W9 1 0.00000000 3.85285918 3.85285918 1 W W10 1 5.79988262 3.85285918 1.94702344 1 W W11 1 5.79988262 1.94702344 3.85285918 1 W W12 1 0.00000000 1.94702344 1.94702344 1 W W13 1 3.85285918 3.85285918 -0.00000000 1 W W14 1 3.85285918 1.94702344 5.79988262 1 W W15 1 1.94702344 3.85285918 5.79988262 1 W W16 1 1.94702344 1.94702344 -0.00000000 1 W W17 1 3.85285918 0.00000000 3.85285918 1 W W18 1 1.94702344 5.79988262 3.85285918 1 W W19 1 3.85285918 5.79988262 1.94702344 1 W W20 1 1.94702344 0.00000000 1.94702344 1 W W21 1 7.18657099 7.18657099 7.18657099 1 W W22 1 4.41319425 7.18657099 4.41319425 1 W W23 1 4.41319425 4.41319425 7.18657099 1 W W24 1 7.18657099 4.41319425 4.41319425 1 W W25 1 7.18657099 4.41319425 7.18657099 1 W W26 1 4.41319425 4.41319425 4.41319425 1 W W27 1 7.18657099 7.18657099 4.41319425 1 W W28 1 4.41319425 7.18657099 7.18657099 1 [/CIF]
C6Cr3W20
Fm-3m
225
cubic
m-3m
16,617.516656
false
[CIF] data_Tl2CrGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21790067 _cell_length_b 3.21790067 _cell_length_c 8.54851664 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CrGa _chemical_formula_sum 'Tl2 Cr1 Ga1' _cell_volume 88.51890435 _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 Cr Cr0 1 0.00000000 0.00000000 4.63672560 1 Ga Ga1 1 1.60895034 1.60895034 5.71718510 1 Tl Tl2 1 0.00000000 0.00000000 8.30930136 1 Tl Tl3 1 1.60895034 1.60895034 2.70807946 1 [/CIF]
CrGaTl2
P4mm
99
tetragonal
4mm
9,951.458794
false
[CIF] data_Na2IrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85236732 _cell_length_b 5.85236732 _cell_length_c 5.85236732 _cell_angle_alpha 139.06461218 _cell_angle_beta 139.06461218 _cell_angle_gamma 59.27634508 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2IrPb _chemical_formula_sum 'Na2 Ir1 Pb1' _cell_volume 85.21123135 _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 Ir Ir0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 2.04645104 -0.00000000 2.54333834 1 Na Na2 1 0.00000000 2.04645104 2.54333834 1 Pb Pb3 1 0.00000000 0.00000000 5.08667667 1 [/CIF]
IrNa2Pb
I4/mmm
139
tetragonal
4/mmm
8,679.953881
false
[CIF] data_Ga2AgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35472091 _cell_length_b 5.35472091 _cell_length_c 2.95599953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.94900689 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2AgSe _chemical_formula_sum 'Ga2 Ag1 Se1' _cell_volume 80.16429976 _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 Ag Ag0 1 3.11144186 0.00000000 0.00000000 1 Ga Ga1 1 1.55572093 -2.17898861 1.47799976 1 Ga Ga2 1 1.55572093 2.17898862 1.47799976 1 Se Se3 1 -0.00000000 0.00000000 0.00000000 1 [/CIF]
AgGa2Se
Cmmm
65
orthorhombic
mmm
6,758.507929
false
[CIF] data_SrHgPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94538595 _cell_length_b 3.94538595 _cell_length_c 7.60679266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHgPb2 _chemical_formula_sum 'Sr1 Hg1 Pb2' _cell_volume 118.40786926 _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 Hg Hg0 1 0.00000000 0.00000000 3.80339633 1 Pb Pb1 1 1.97269297 1.97269297 5.62231205 1 Pb Pb2 1 1.97269297 1.97269297 1.98448061 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgPb2Sr
P4/mmm
123
tetragonal
4/mmm
9,853.326142
false
[CIF] data_Sn2GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42923942 _cell_length_b 3.42923942 _cell_length_c 7.16441076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2GeW _chemical_formula_sum 'Sn2 Ge1 W1' _cell_volume 84.25119942 _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 Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 1.71461971 1.71461971 2.02165479 1 Sn Sn2 1 1.71461971 1.71461971 5.14275597 1 W W3 1 0.00000000 0.00000000 3.58220538 1 [/CIF]
GeSn2W
P4/mmm
123
tetragonal
4/mmm
9,734.463731
false
[CIF] data_UTa2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69068617 _cell_length_b 4.69068617 _cell_length_c 4.69068617 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UTa2Mo _chemical_formula_sum 'U1 Ta2 Mo1' _cell_volume 72.97836595 _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 Mo Mo0 1 -0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 4.97522400 4.97522400 4.97522400 1 Ta Ta2 1 1.65840800 1.65840800 1.65840800 1 U U3 1 3.31681600 3.31681600 3.31681600 1 [/CIF]
MoTa2U
Fm-3m
225
cubic
m-3m
15,834.058016
false
[CIF] data_CaCrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88355084 _cell_length_b 4.43196811 _cell_length_c 5.28607561 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.54090949 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrRh2 _chemical_formula_sum 'Ca1 Cr1 Rh2' _cell_volume 66.80583740 _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 0.96257713 0.00000000 2.33672506 1 Cr Cr1 1 0.06991331 2.21598405 4.51748329 1 Rh Rh2 1 1.88232703 0.00000000 4.89547302 1 Rh Rh3 1 2.33139875 2.21598405 1.31895221 1 [/CIF]
CaCrRh2
Pm
6
monoclinic
m
7,404.29078
false
[CIF] data_CrFeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76671622 _cell_length_b 3.76671622 _cell_length_c 3.76671622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeCo _chemical_formula_sum 'Cr1 Fe1 Co1' _cell_volume 37.78972294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.33173529 1.33173529 1.33173529 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 2.66347058 2.66347058 2.66347058 1 [/CIF]
CoCrFe
F-43m
216
cubic
-43m
7,328.321317
false
[CIF] data_Ag3Pt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54049062 _cell_length_b 7.54049062 _cell_length_c 7.54049062 _cell_angle_alpha 158.30006997 _cell_angle_beta 147.89932301 _cell_angle_gamma 39.08162155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3Pt2 _chemical_formula_sum 'Ag3 Pt2' _cell_volume 84.11417164 _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 Ag Ag0 1 0.00000000 -0.00000000 11.38136540 1 Ag Ag1 1 -0.00000000 0.00000000 2.83100391 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.00000000 0.00000000 8.49796219 1 Pt Pt4 1 0.00000000 -0.00000000 5.71440713 1 [/CIF]
Ag3Pt2
Immm
71
orthorhombic
mmm
14,090.934546
false
[CIF] data_MgAlCoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50208497 _cell_length_b 4.50208497 _cell_length_c 4.50208497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlCoHg _chemical_formula_sum 'Mg1 Al1 Co1 Hg1' _cell_volume 64.52471034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.59172741 1.59172740 1.59172741 1 Co Co1 1 3.18345481 3.18345481 3.18345481 1 Hg Hg2 1 4.77518222 4.77518222 4.77518222 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlCoHgMg
F-43m
216
cubic
-43m
7,998.667521
false
[CIF] data_MgCd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18993060 _cell_length_b 3.18993060 _cell_length_c 8.63584910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCd3 _chemical_formula_sum 'Mg1 Cd3' _cell_volume 87.87544045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.59496530 1.59496530 6.52806459 1 Cd Cd1 1 1.59496530 1.59496530 2.10778451 1 Cd Cd2 1 0.00000000 0.00000000 4.31792455 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd3Mg
P4/mmm
123
tetragonal
4/mmm
6,831.806134
false
[CIF] data_AcV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86839406 _cell_length_b 3.86839406 _cell_length_c 3.86839406 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcV _chemical_formula_sum 'Ac1 V1' _cell_volume 57.88847685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 1.93419703 1.93419703 1.93419703 1 V V1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcV
Pm-3m
221
cubic
m-3m
7,973.014306
false
[CIF] data_NbGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91160077 _cell_length_b 2.91160077 _cell_length_c 7.05424410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGaRh2 _chemical_formula_sum 'Nb1 Ga1 Rh2' _cell_volume 59.80178327 _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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 3.52712205 1 Rh Rh2 1 1.45580039 1.45580039 5.43728268 1 Rh Rh3 1 1.45580039 1.45580039 1.61696142 1 [/CIF]
GaNbRh2
P4/mmm
123
tetragonal
4/mmm
10,230.62543
false
[CIF] data_AlFeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05512370 _cell_length_b 3.05512370 _cell_length_c 7.66374252 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFeCl2 _chemical_formula_sum 'Al1 Fe1 Cl2' _cell_volume 71.53169319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 5.61743054 1 Cl Cl1 1 1.52756185 1.52756185 7.22633725 1 Cl Cl2 1 0.00000000 0.00000000 2.47864439 1 Fe Fe3 1 1.52756185 1.52756185 3.83694412 1 [/CIF]
AlCl2Fe
P4mm
99
tetragonal
4mm
3,568.786963
false
[CIF] data_ZrCo2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95513373 _cell_length_b 3.57839269 _cell_length_c 5.52369251 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.49842302 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCo2Pd _chemical_formula_sum 'Zr1 Co2 Pd1' _cell_volume 58.39102480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.41545014 1.78919634 1.44201135 1 Co Co1 1 1.39524216 1.78919634 4.07979231 1 Pd Pd2 1 -0.07222072 0.00000000 2.76090183 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2PdZr
P2/m
10
monoclinic
2/m
8,972.566081
false
[CIF] data_Al2CoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76915679 _cell_length_b 8.76915679 _cell_length_c 8.76915679 _cell_angle_alpha 19.46718083 _cell_angle_beta 19.46718083 _cell_angle_gamma 19.46718083 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoHg _chemical_formula_sum 'Al2 Co1 Hg1' _cell_volume 65.48553061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.00000000 0.00000000 25.68125444 1 Al Al1 1 0.00000000 0.00000000 6.19681019 1 Co Co2 1 0.00000000 -0.00000000 13.09848325 1 Hg Hg3 1 0.00000000 0.00000000 19.52667786 1 [/CIF]
Al2CoHg
R3m
160
trigonal
3m
7,949.178953
false
[CIF] data_CaMgCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07355670 _cell_length_b 5.07355670 _cell_length_c 5.07355670 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgCuPb _chemical_formula_sum 'Ca1 Mg1 Cu1 Pb1' _cell_volume 92.34695033 _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 3.58754635 3.58754635 3.58754635 1 Cu Cu1 1 1.79377318 1.79377318 1.79377318 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 5.38131953 5.38131953 5.38131953 1 [/CIF]
CaCuMgPb
F-43m
216
cubic
-43m
6,026.130748
false
[CIF] data_Fe2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55066810 _cell_length_b 4.55066810 _cell_length_c 4.55066810 _cell_angle_alpha 132.28346665 _cell_angle_beta 132.28346665 _cell_angle_gamma 69.78168892 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2ReTc _chemical_formula_sum 'Fe2 Re1 Tc1' _cell_volume 50.58394718 _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 Fe Fe0 1 0.00000000 1.84063399 1.86632749 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.84063399 -0.00000000 1.86632749 1 Tc Tc3 1 0.00000000 0.00000000 3.73265498 1 [/CIF]
Fe2ReTc
I-4m2
119
tetragonal
-42m
13,026.014221
false
[CIF] data_Sn4IrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79873708 _cell_length_b 5.79873708 _cell_length_c 5.79873708 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn4IrOs _chemical_formula_sum 'Sn4 Ir1 Os1' _cell_volume 137.87491425 _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 Ir Ir0 1 6.15048947 6.15048947 6.15048947 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.12440727 5.12440727 3.07624535 1 Sn Sn3 1 5.12440727 3.07624535 5.12440727 1 Sn Sn4 1 3.07624535 5.12440727 5.12440727 1 Sn Sn5 1 3.07624535 3.07624535 3.07624535 1 [/CIF]
IrOsSn4
F-43m
216
cubic
-43m
10,325.000473
false
[CIF] data_Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.44190850 _cell_length_b 9.44190850 _cell_length_c 5.06775280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir _chemical_formula_sum Ir30 _cell_volume 451.78831808 _cell_formula_units_Z 30 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 4.72095425 4.72095425 2.53387640 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 8.54809221 0.89381629 2.53387640 1 Ir Ir3 1 0.89381629 8.54809221 2.53387640 1 Ir Ir4 1 3.82713796 3.82713796 0.00000000 1 Ir Ir5 1 5.61477054 5.61477054 0.00000000 1 Ir Ir6 1 6.01132002 0.40421405 2.53387640 1 Ir Ir7 1 3.43058848 9.03769445 2.53387640 1 Ir Ir8 1 4.31674020 1.29036577 0.00000000 1 Ir Ir9 1 5.12516830 8.15154273 0.00000000 1 Ir Ir10 1 8.15154273 5.12516830 0.00000000 1 Ir Ir11 1 1.29036577 4.31674020 0.00000000 1 Ir Ir12 1 0.40421405 6.01132002 2.53387640 1 Ir Ir13 1 9.03769445 3.43058848 2.53387640 1 Ir Ir14 1 5.36594849 7.28125785 2.53387640 1 Ir Ir15 1 4.07596001 2.16065065 2.53387640 1 Ir Ir16 1 6.88160490 0.64499424 0.00000000 1 Ir Ir17 1 2.56030360 8.79691426 0.00000000 1 Ir Ir18 1 8.79691426 2.56030360 0.00000000 1 Ir Ir19 1 0.64499424 6.88160490 0.00000000 1 Ir Ir20 1 7.28125785 5.36594849 2.53387640 1 Ir Ir21 1 2.16065065 4.07596001 2.53387640 1 Ir Ir22 1 7.74429631 7.74429631 3.79895489 1 Ir Ir23 1 1.69761219 1.69761219 3.79895489 1 Ir Ir24 1 6.41856644 3.02334206 1.26507849 1 Ir Ir25 1 3.02334206 6.41856644 1.26507849 1 Ir Ir26 1 6.41856644 3.02334206 3.80267431 1 Ir Ir27 1 3.02334206 6.41856644 3.80267431 1 Ir Ir28 1 7.74429631 7.74429631 1.26879791 1 Ir Ir29 1 1.69761219 1.69761219 1.26879791 1 [/CIF]
Ir30
P4_2/mnm
136
tetragonal
4/mmm
21,194.693952
false
[CIF] data_FeBi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26419607 _cell_length_b 3.26419607 _cell_length_c 8.18304793 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBi2Mo _chemical_formula_sum 'Fe1 Bi2 Mo1' _cell_volume 87.19017890 _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 Bi Bi0 1 0.00000000 0.00000000 7.59070508 1 Bi Bi1 1 1.63209803 1.63209803 2.69297438 1 Fe Fe2 1 0.00000000 0.00000000 4.55051415 1 Mo Mo3 1 1.63209803 1.63209803 5.62342622 1 [/CIF]
Bi2FeMo
P4mm
99
tetragonal
4mm
10,851.340237
false
[CIF] data_BaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.24720681 _cell_length_b 5.03443400 _cell_length_c 10.01727441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBr2 _chemical_formula_sum 'Ba4 Br8' _cell_volume 415.91741752 _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 1 6.21802228 1.25860850 3.86519353 1 Ba Ba1 1 2.09441887 1.25860850 1.14344367 1 Ba Ba2 1 2.02918454 3.77582550 6.15208088 1 Ba Ba3 1 6.15278794 3.77582550 8.87383073 1 Br Br4 1 8.04082875 1.25860850 6.70644090 1 Br Br5 1 2.93593350 1.25860850 4.28336560 1 Br Br6 1 7.05953691 1.25860850 0.72527160 1 Br Br7 1 3.91722534 1.25860850 8.31947071 1 Br Br8 1 0.20637806 3.77582550 3.31083351 1 Br Br9 1 5.31127331 3.77582550 5.73390881 1 Br Br10 1 1.18766990 3.77582550 9.29200280 1 Br Br11 1 4.32998147 3.77582550 1.69780370 1 [/CIF]
Ba8Br16
Pnma
62
orthorhombic
mmm
4,745.217511
false
[CIF] data_Sn3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39061664 _cell_length_b 10.39061664 _cell_length_c 10.39061664 _cell_angle_alpha 19.82066866 _cell_angle_beta 19.82066866 _cell_angle_gamma 19.82066866 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3Br _chemical_formula_sum 'Sn3 Br1' _cell_volume 112.81335473 _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 Br Br0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.00000000 -0.00000000 7.71650576 1 Sn Sn2 1 -0.00000000 -0.00000000 15.27504677 1 Sn Sn3 1 0.00000000 -0.00000000 22.83358777 1 [/CIF]
BrSn3
R-3m
166
trigonal
-3m
6,418.136337
false
[CIF] data_TaCrFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61806836 _cell_length_b 4.04481305 _cell_length_c 5.05346177 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.79959614 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCrFe2 _chemical_formula_sum 'Ta1 Cr1 Fe2' _cell_volume 52.18434697 _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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 1.72949979 2.02240653 1.13847146 1 Fe Fe2 1 -0.23098356 2.02240653 3.78941642 1 Ta Ta3 1 0.74925812 0.00000000 2.46394394 1 [/CIF]
CrFe2Ta
P2/m
10
monoclinic
2/m
10,966.472146
false
[CIF] data_Sc3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14493623 _cell_length_b 3.14493623 _cell_length_c 8.16009909 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.63899593 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Fe _chemical_formula_sum 'Sc3 Fe1' _cell_volume 80.67545140 _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 Fe Fe0 1 0.00000000 0.00000000 4.08004954 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 2.19177240 0.00000000 2.58252742 1 Sc Sc3 1 2.19177240 0.00000000 5.57757167 1 [/CIF]
FeSc3
Cmmm
65
orthorhombic
mmm
3,925.431381
false
[CIF] data_LaBeReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59642229 _cell_length_b 4.59642229 _cell_length_c 4.59642229 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeReRu _chemical_formula_sum 'La1 Be1 Re1 Ru1' _cell_volume 68.66647733 _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 0.00000000 0.00000000 0.00000000 1 La La1 1 4.87524206 4.87524206 4.87524206 1 Re Re2 1 3.25016137 3.25016137 3.25016137 1 Ru Ru3 1 1.62508069 1.62508069 1.62508069 1 [/CIF]
BeLaReRu
F-43m
216
cubic
-43m
10,524.17059
false
[CIF] data_Tl4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31562880 _cell_length_b 6.31562880 _cell_length_c 6.31562880 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl4Sb _chemical_formula_sum 'Tl4 Sb1' _cell_volume 193.92236524 _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 Sb Sb0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 1.82316500 -1.82316500 1.82316499 1 Tl Tl2 1 1.82316500 1.82316499 1.82316499 1 Tl Tl3 1 1.82316500 1.82316499 -1.82316500 1 Tl Tl4 1 -1.82316499 1.82316499 1.82316499 1 [/CIF]
SbTl4
Im-3m
229
cubic
m-3m
8,043.079774
false
[CIF] data_Ta22Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.73451791 _cell_length_b 10.73451791 _cell_length_c 10.73451791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta22Pd _chemical_formula_sum 'Ta44 Pd2' _cell_volume 874.64665082 _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 Pd Pd0 1 3.79522521 3.79522521 3.79522521 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 8.42515835 10.43874047 4.74216035 1 Ta Ta3 1 8.42515835 4.74216035 10.43874047 1 Ta Ta4 1 6.75574247 4.74216035 4.74216035 1 Ta Ta5 1 6.75574247 10.43874047 10.43874047 1 Ta Ta6 1 4.74216035 6.75574247 4.74216035 1 Ta Ta7 1 10.43874047 6.75574247 10.43874047 1 Ta Ta8 1 4.74216035 8.42515835 10.43874047 1 Ta Ta9 1 10.43874047 8.42515835 4.74216035 1 Ta Ta10 1 4.74216035 10.43874047 8.42515835 1 Ta Ta11 1 10.43874047 4.74216035 8.42515835 1 Ta Ta12 1 10.43874047 10.43874047 6.75574247 1 Ta Ta13 1 4.74216035 4.74216035 6.75574247 1 Ta Ta14 1 2.96051726 6.64351527 8.53738555 1 Ta Ta15 1 2.96051726 8.53738555 6.64351527 1 Ta Ta16 1 12.22038356 6.64351527 6.64351527 1 Ta Ta17 1 12.22038356 8.53738555 8.53738555 1 Ta Ta18 1 6.64351527 6.64351527 12.22038356 1 Ta Ta19 1 8.53738555 8.53738555 12.22038356 1 Ta Ta20 1 6.64351527 8.53738555 2.96051726 1 Ta Ta21 1 8.53738555 6.64351527 2.96051726 1 Ta Ta22 1 6.64351527 2.96051726 8.53738555 1 Ta Ta23 1 8.53738555 2.96051726 6.64351527 1 Ta Ta24 1 8.53738555 12.22038356 8.53738555 1 Ta Ta25 1 6.64351527 12.22038356 6.64351527 1 Ta Ta26 1 11.38567562 9.20746167 11.38567562 1 Ta Ta27 1 11.38567562 13.56388956 11.38567562 1 Ta Ta28 1 11.38567562 11.38567562 13.56388956 1 Ta Ta29 1 11.38567562 11.38567562 9.20746167 1 Ta Ta30 1 13.56388956 11.38567562 11.38567562 1 Ta Ta31 1 9.20746167 11.38567562 11.38567562 1 Ta Ta32 1 7.59045041 7.59045041 9.76866435 1 Ta Ta33 1 7.59045041 7.59045041 5.41223647 1 Ta Ta34 1 7.59045041 5.41223647 7.59045041 1 Ta Ta35 1 7.59045041 9.76866435 7.59045041 1 Ta Ta36 1 5.41223647 7.59045041 7.59045041 1 Ta Ta37 1 9.76866435 7.59045041 7.59045041 1 Ta Ta38 1 5.69283781 1.89761260 5.69283781 1 Ta Ta39 1 5.69283781 5.69283781 1.89761260 1 Ta Ta40 1 1.89761260 5.69283781 5.69283781 1 Ta Ta41 1 1.89761260 1.89761260 1.89761260 1 Ta Ta42 1 5.69283781 9.48806301 5.69283781 1 Ta Ta43 1 5.69283781 5.69283781 9.48806301 1 Ta Ta44 1 9.48806301 5.69283781 5.69283781 1 Ta Ta45 1 9.48806301 9.48806301 9.48806301 1 [/CIF]
Pd2Ta44
Fd-3m
227
cubic
m-3m
15,519.586301
true
[CIF] data_NaMgRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49355397 _cell_length_b 4.49355397 _cell_length_c 4.49355397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgRe2 _chemical_formula_sum 'Na1 Mg1 Re2' _cell_volume 64.15860163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.58871124 1.58871124 1.58871124 1 Na Na1 1 -0.00000000 -0.00000000 0.00000000 1 Re Re2 1 4.76613373 4.76613373 4.76613373 1 Re Re3 1 3.17742249 3.17742249 3.17742249 1 [/CIF]
MgNaRe2
F-43m
216
cubic
-43m
10,863.063794
false
[CIF] data_Be2FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56101366 _cell_length_b 2.87220946 _cell_length_c 5.22060455 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.37010634 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2FeCu _chemical_formula_sum 'Be2 Fe1 Cu1' _cell_volume 38.39057516 _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 1.26147675 1.43610473 1.20848141 1 Be Be1 1 1.17470919 1.43610473 4.01063057 1 Cu Cu2 1 -0.06241386 0.00000000 2.60955599 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2CuFe
P2/m
10
monoclinic
2/m
5,943.739559
false
[CIF] data_Al2CoMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90313583 _cell_length_b 3.90313583 _cell_length_c 3.60894690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoMo _chemical_formula_sum 'Al2 Co1 Mo1' _cell_volume 54.98039078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.95156792 0.00000000 1.80447345 1 Al Al1 1 0.00000000 1.95156792 1.80447345 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 1.95156792 1.95156792 0.00000000 1 [/CIF]
Al2CoMo
P4/mmm
123
tetragonal
4/mmm
6,307.965268
false
[CIF] data_ZrRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73354988 _cell_length_b 4.73354988 _cell_length_c 2.93052295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.66428296 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu2Rh _chemical_formula_sum 'Zr1 Ru2 Rh1' _cell_volume 62.90500564 _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 Rh Rh0 1 2.82675896 0.00000000 0.00000000 1 Ru Ru1 1 1.41337948 -1.89841567 1.46526147 1 Ru Ru2 1 1.41337948 1.89841567 1.46526147 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RhRu2Zr
Cmmm
65
orthorhombic
mmm
10,460.55046
false
[CIF] data_Fe2GeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85185982 _cell_length_b 4.39463401 _cell_length_c 4.39463401 _cell_angle_alpha 37.25427522 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2GeB _chemical_formula_sum 'Fe2 Ge1 B1' _cell_volume 45.03237688 _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 B B0 1 0.00000000 -0.00000000 0.95607804 1 Fe Fe1 1 1.92592991 -0.00000000 1.30179756 1 Fe Fe2 1 0.00000000 -0.00000000 6.69008226 1 Ge Ge3 1 1.92592991 0.00000000 3.59991540 1 [/CIF]
BFe2Ge
Amm2
38
orthorhombic
mm2
7,195.711419
false
[CIF] data_VNi4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72923478 _cell_length_b 4.72923478 _cell_length_c 4.72923478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi4Se _chemical_formula_sum 'V1 Ni4 Se1' _cell_volume 74.79242689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 4.18548580 4.18548580 2.50266216 1 Ni Ni1 1 4.18548580 2.50266216 4.18548580 1 Ni Ni2 1 2.50266216 4.18548580 4.18548580 1 Ni Ni3 1 2.50266216 2.50266216 2.50266216 1 Se Se4 1 5.01611097 5.01611097 5.01611097 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni4SeV
F-43m
216
cubic
-43m
8,096.504891
false
[CIF] data_NaMn3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83846370 _cell_length_b 5.83846370 _cell_length_c 5.83846370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMn3Sn _chemical_formula_sum 'Na1 Mn3 Sn1' _cell_volume 199.01955605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 2.91923185 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 2.91923185 1 Mn Mn3 1 2.91923185 0.00000000 0.00000000 1 Sn Sn4 1 2.91923185 2.91923185 2.91923185 1 [/CIF]
Mn3NaSn
Pm-3m
221
cubic
m-3m
2,557.42864
false
[CIF] data_Zr2GeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69151394 _cell_length_b 6.69151394 _cell_length_c 6.69151394 _cell_angle_alpha 33.72504070 _cell_angle_beta 33.72504070 _cell_angle_gamma 33.72504070 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GeAs _chemical_formula_sum 'Zr2 Ge1 As1' _cell_volume 82.29009198 _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 As As0 1 0.00000000 -0.00000000 9.45747278 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 -0.00000000 -0.00000000 14.17470920 1 Zr Zr3 1 -0.00000000 -0.00000000 4.74023636 1 [/CIF]
AsGeZr2
R-3m
166
trigonal
-3m
6,689.830176
false
[CIF] data_Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92131170 _cell_length_b 2.92131170 _cell_length_c 4.89143765 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au _chemical_formula_sum Au2 _cell_volume 36.15121938 _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 Au Au0 1 1.46065585 0.84331005 3.66857824 1 Au Au1 1 0.00000000 1.68662010 1.22285941 1 [/CIF]
Au2
P6_3/mmc
194
hexagonal
6/mmm
18,094.586467
false
[CIF] data_CaCdTcAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84632689 _cell_length_b 4.84632689 _cell_length_c 4.84632689 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdTcAu _chemical_formula_sum 'Ca1 Cd1 Tc1 Au1' _cell_volume 80.48651372 _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 Au Au0 1 1.71343530 1.71343531 1.71343531 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 3.42687061 3.42687061 3.42687061 1 Tc Tc3 1 5.14030591 5.14030591 5.14030591 1 [/CIF]
AuCaCdTc
F-43m
216
cubic
-43m
9,250.273108
false
[CIF] data_La3Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82101015 _cell_length_b 4.82101015 _cell_length_c 4.82101015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Cr _chemical_formula_sum 'La3 Cr1' _cell_volume 112.05058738 _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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 2.41050508 2.41050508 0.00000000 1 La La2 1 2.41050508 0.00000000 2.41050508 1 La La3 1 0.00000000 2.41050508 2.41050508 1 [/CIF]
CrLa3
Pm-3m
221
cubic
m-3m
6,946.107576
false
[CIF] data_SrSiTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51546326 _cell_length_b 5.51546326 _cell_length_c 2.80253714 _cell_angle_alpha 103.55720643 _cell_angle_beta 103.55720643 _cell_angle_gamma 114.14149046 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSiTc2 _chemical_formula_sum 'Sr1 Si1 Tc2' _cell_volume 70.19243146 _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 Si Si0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 2.99822283 -0.00000000 0.00000000 1 Tc Tc2 1 0.89484715 -2.31468113 1.26428569 1 Tc Tc3 1 0.89484715 2.31468113 1.26428569 1 [/CIF]
SiSrTc2
C2/m
12
monoclinic
2/m
7,416.87829
false
[CIF] data_CoRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81422337 _cell_length_b 3.77736430 _cell_length_c 5.31362716 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.88572626 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRu2Cl _chemical_formula_sum 'Co1 Ru2 Cl1' _cell_volume 54.83497859 _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 Cl Cl0 1 0.88907853 0.00000000 2.75023629 1 Co Co1 1 0.12835336 1.88868215 3.84550475 1 Ru Ru2 1 1.48876280 0.00000000 5.11692975 1 Ru Ru3 1 1.34137067 1.88868215 1.18318746 1 [/CIF]
ClCoRu2
Pm
6
monoclinic
m
8,979.54816
false
[CIF] data_KMn3Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44256793 _cell_length_b 5.44256793 _cell_length_c 5.44256793 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn3Tl _chemical_formula_sum 'K1 Mn3 Tl1' _cell_volume 161.21727452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 2.72128397 2.72128397 2.72128397 1 Mn Mn1 1 0.00000000 2.72128397 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 2.72128397 1 Mn Mn3 1 2.72128397 0.00000000 0.00000000 1 K K4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
KMn3Tl
Pm-3m
221
cubic
m-3m
4,205.448955
false
[CIF] data_NbZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54230344 _cell_length_b 4.54230344 _cell_length_c 2.79710975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnAg _chemical_formula_sum 'Nb1 Zn1 Ag1' _cell_volume 49.97955958 _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 Ag Ag0 1 2.27115174 1.31125004 2.39437526 1 Nb Nb1 1 0.00000002 2.62250010 0.94111994 1 Zn Zn2 1 0.00000000 0.00000000 2.25872433 1 [/CIF]
AgNbZn
P3m1
156
trigonal
3m
8,842.816574
false
[CIF] data_MnRe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37471898 _cell_length_b 4.37471898 _cell_length_c 4.37471898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnRe2Pd _chemical_formula_sum 'Mn1 Re2 Pd1' _cell_volume 59.20187815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.54669673 1.54669673 1.54669673 1 Re Re2 1 3.09339346 3.09339346 3.09339346 1 Re Re3 1 4.64009019 4.64009019 4.64009019 1 [/CIF]
MnPdRe2
F-43m
216
cubic
-43m
14,971.642135
false
[CIF] data_Mg2Tc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03195882 _cell_length_b 7.03195882 _cell_length_c 2.75802074 _cell_angle_alpha 96.03435099 _cell_angle_beta 96.03435099 _cell_angle_gamma 36.14194108 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Tc3 _chemical_formula_sum 'Mg2 Tc3' _cell_volume 79.94186027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 10.68196741 -0.00000000 0.53218180 1 Mg Mg1 1 2.38323977 -0.00000000 2.20892485 1 Tc Tc2 1 7.77533045 -0.00000000 1.05932418 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 5.28987673 -0.00000000 1.68178247 1 [/CIF]
Mg2Tc3
C2/m
12
monoclinic
2/m
7,173.108421
false
[CIF] data_BeCrInAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51166397 _cell_length_b 4.51166397 _cell_length_c 4.51166397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrInAg _chemical_formula_sum 'Be1 Cr1 In1 Ag1' _cell_volume 64.93745150 _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 Ag Ag0 1 1.59511409 1.59511409 1.59511410 1 Be Be1 1 -0.00000000 -0.00000000 -0.00000000 1 Cr Cr2 1 4.78534229 4.78534229 4.78534229 1 In In3 1 3.19022819 3.19022819 3.19022819 1 [/CIF]
AgBeCrIn
F-43m
216
cubic
-43m
7,254.454239
false
[CIF] data_KSrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15402302 _cell_length_b 8.15402302 _cell_length_c 8.15402302 _cell_angle_alpha 152.01133538 _cell_angle_beta 152.01133538 _cell_angle_gamma 39.99674924 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrCl _chemical_formula_sum 'K1 Sr1 Cl1' _cell_volume 119.17132354 _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 Cl Cl0 1 -0.00000000 0.00000000 0.12064484 1 K K1 1 0.00000000 -0.00000000 5.52168872 1 Sr Sr2 1 -0.00000000 0.00000000 9.68237534 1 [/CIF]
ClKSr
I4mm
107
tetragonal
4mm
2,259.702847
false
[CIF] data_K2BiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07256357 _cell_length_b 6.07256357 _cell_length_c 6.07256357 _cell_angle_alpha 123.48506449 _cell_angle_beta 123.48506449 _cell_angle_gamma 84.06275101 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BiPb _chemical_formula_sum 'K2 Bi1 Pb1' _cell_volume 149.12661692 _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 Bi Bi0 1 0.00000000 2.87496095 2.25528420 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.87496095 -0.00000000 2.25528421 1 Pb Pb3 1 0.00000000 0.00000000 4.51056841 1 [/CIF]
BiK2Pb
I-4m2
119
tetragonal
-42m
5,504.934928
false
[CIF] data_MgV2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21005392 _cell_length_b 3.21005392 _cell_length_c 6.41922818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Se _chemical_formula_sum 'Mg1 V2 Se1' _cell_volume 66.14659123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 3.10511156 1 Se Se1 1 1.60502696 1.60502696 5.15250462 1 V V2 1 0.00000000 0.00000000 0.08040648 1 V V3 1 1.60502696 1.60502696 1.29081961 1 [/CIF]
MgSeV2
P4mm
99
tetragonal
4mm
5,150.02001
false
[CIF] data_YAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97765992 _cell_length_b 4.04317822 _cell_length_c 5.73498973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlRu2 _chemical_formula_sum 'Y1 Al1 Ru2' _cell_volume 69.04474419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 4.59359332 1 Ru Ru1 1 1.48882996 2.02158911 5.67633919 1 Ru Ru2 1 0.00000000 0.00000000 1.30638300 1 Y Y3 1 1.48882996 2.02158911 2.76115886 1 [/CIF]
AlRu2Y
Pmm2
25
orthorhombic
mm2
7,648.618432
false
[CIF] data_HfGePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31479743 _cell_length_b 3.31479743 _cell_length_c 9.32268095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.02903671 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGePb2 _chemical_formula_sum 'Hf1 Ge1 Pb2' _cell_volume 99.79938588 _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 Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 4.66134047 1 Pb Pb2 1 2.06285250 0.00000000 6.97017429 1 Pb Pb3 1 2.06285250 0.00000000 2.35250666 1 [/CIF]
GeHfPb2
Cmmm
65
orthorhombic
mmm
11,073.600857
false
[CIF] data_Ta2MnB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05108869 _cell_length_b 4.05108869 _cell_length_c 3.25963992 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnB _chemical_formula_sum 'Ta2 Mn1 B1' _cell_volume 53.49499242 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 2.02554435 2.02554435 0.00000000 1 Ta Ta2 1 2.02554435 0.00000000 1.62981996 1 Ta Ta3 1 0.00000000 2.02554435 1.62981996 1 [/CIF]
BMnTa2
P4/mmm
123
tetragonal
4/mmm
13,274.53044
false