Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files 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_BiMo2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63859962 _cell_length_b 4.63859962 _cell_length_c 4.63859962 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiMo2Pd _chemical_formula_sum 'Bi1 Mo2 Pd1' _cell_volume 70.57415189 _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 3.27998525 3.27998525 3.27998525 1 Mo Mo1 1 1.63999263 1.63999263 1.63999262 1 Mo Mo2 1 4.91997788 4.91997788 4.91997788 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiMo2Pd
Fm-3m
225
cubic
m-3m
11,936.740591
false
[CIF] data_Bi2SeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96331415 _cell_length_b 5.96331415 _cell_length_c 5.96331415 _cell_angle_alpha 139.49272355 _cell_angle_beta 139.49272355 _cell_angle_gamma 58.62434158 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2SeO2 _chemical_formula_sum 'Bi2 Se1 O2' _cell_volume 88.63755183 _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 3.22951000 1 Bi Bi1 1 0.00000000 0.00000000 7.17009600 1 O O2 1 0.00000000 2.06436000 -0.00000000 1 O O3 1 2.06436000 0.00000000 -0.00000000 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2O2Se
I4/mmm
139
tetragonal
4/mmm
9,908.798706
false
[CIF] data_LaMnBeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42964510 _cell_length_b 4.42964510 _cell_length_c 4.42964510 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnBeRe _chemical_formula_sum 'La1 Mn1 Be1 Re1' _cell_volume 61.45989296 _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 3.13223209 3.13223209 3.13223209 1 Mn Mn2 1 1.56611604 1.56611604 1.56611605 1 Re Re3 1 4.69834814 4.69834814 4.69834814 1 [/CIF]
BeLaMnRe
F-43m
216
cubic
-43m
10,511.795198
false
[CIF] data_BaBi3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34531341 _cell_length_b 6.34531341 _cell_length_c 6.34531341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBi3Te _chemical_formula_sum 'Ba1 Bi3 Te1' _cell_volume 255.48136824 _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 Te Te0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 3.17265671 0.00000000 3.17265671 1 Bi Bi2 1 3.17265671 3.17265671 0.00000000 1 Bi Bi3 1 0.00000000 3.17265671 3.17265671 1 Ba Ba4 1 3.17265671 3.17265671 3.17265671 1 [/CIF]
BaBi3Te
Pm-3m
221
cubic
m-3m
5,796.82972
false
[CIF] data_InTc2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05581257 _cell_length_b 3.05581257 _cell_length_c 8.09623309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTc2Br _chemical_formula_sum 'In1 Tc2 Br1' _cell_volume 75.60254738 _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 3.66722432 1 In In1 1 1.52790629 1.52790629 6.44691318 1 Tc Tc2 1 0.00000000 0.00000000 0.26773004 1 Tc Tc3 1 1.52790629 1.52790629 1.76248210 1 [/CIF]
BrInTc2
P4mm
99
tetragonal
4mm
8,621.650356
false
[CIF] data_CoCu4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74737829 _cell_length_b 4.74737829 _cell_length_c 4.74737829 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoCu4P _chemical_formula_sum 'Co1 Cu4 P1' _cell_volume 75.65654765 _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 1.67845169 1.67845169 1.67845169 1 Cu Cu1 1 2.51886968 2.51886968 4.19493708 1 Cu Cu2 1 2.51886968 4.19493708 2.51886968 1 Cu Cu3 1 4.19493708 2.51886968 2.51886968 1 Cu Cu4 1 4.19493708 4.19493708 4.19493708 1 P P5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoCu4P
F-43m
216
cubic
-43m
7,552.24094
false
[CIF] data_LaTlRePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23461335 _cell_length_b 5.23461335 _cell_length_c 5.23461335 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTlRePb _chemical_formula_sum 'La1 Tl1 Re1 Pb1' _cell_volume 101.42355492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 5.55214590 5.55214590 5.55214590 1 Re Re2 1 1.85071530 1.85071530 1.85071530 1 Tl Tl3 1 3.70143060 3.70143060 3.70143060 1 [/CIF]
LaPbReTl
F-43m
216
cubic
-43m
12,061.420123
false
[CIF] data_SiPAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46115841 _cell_length_b 3.46115841 _cell_length_c 10.01311181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPAu _chemical_formula_sum 'Si2 P2 Au2' _cell_volume 103.88256192 _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 -0.00000000 1.99830074 3.37952767 1 Au Au1 1 1.73057921 0.99915037 8.38608358 1 P P2 1 -0.00000000 1.99830074 6.39092899 1 P P3 1 1.73057921 0.99915037 1.38437309 1 Si Si4 1 0.00000000 0.00000000 5.15909305 1 Si Si5 1 0.00000000 0.00000000 0.15253714 1 [/CIF]
Au2P2Si2
P6_3mc
186
hexagonal
6mm
8,186.628573
false
[CIF] data_BaTlV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93905008 _cell_length_b 4.93905008 _cell_length_c 4.93905008 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlV2 _chemical_formula_sum 'Ba1 Tl1 V2' _cell_volume 85.19523214 _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 0.00000000 1 Tl Tl1 1 3.49243580 3.49243580 3.49243580 1 V V2 1 5.23865370 5.23865370 5.23865370 1 V V3 1 1.74621790 1.74621790 1.74621790 1 [/CIF]
BaTlV2
Fm-3m
225
cubic
m-3m
8,646.120378
false
[CIF] data_Zr2InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89025472 _cell_length_b 5.89025472 _cell_length_c 4.66701819 _cell_angle_alpha 112.98557937 _cell_angle_beta 112.98557937 _cell_angle_gamma 33.99796682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InP _chemical_formula_sum 'Zr2 In1 P1' _cell_volume 82.64876089 _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 4.96068664 -0.00000000 2.08559190 1 P P1 1 1.49564927 -0.00000000 3.51557732 1 Zr Zr2 1 9.08814793 -0.00000000 3.95516903 1 Zr Zr3 1 7.85573844 0.00000000 1.09414716 1 [/CIF]
InPZr2
Cm
8
monoclinic
m
6,594.835085
false
[CIF] data_AlMoAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17750496 _cell_length_b 5.76087747 _cell_length_c 5.76087747 _cell_angle_alpha 28.82860963 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlMoAu2 _chemical_formula_sum 'Al1 Mo1 Au2' _cell_volume 66.85186297 _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 7.55574001 1 Au Au1 1 2.08875248 -0.00000000 9.06802347 1 Au Au2 1 0.00000000 -0.00000000 4.93132774 1 Mo Mo3 1 2.08875248 -0.00000000 0.85388446 1 [/CIF]
AlAu2Mo
Amm2
38
orthorhombic
mm2
12,838.934538
false
[CIF] data_YTlMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76617615 _cell_length_b 4.76617615 _cell_length_c 6.06881409 _cell_angle_alpha 100.13219710 _cell_angle_beta 100.13219710 _cell_angle_gamma 41.26983842 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTlMo2 _chemical_formula_sum 'Y1 Tl1 Mo2' _cell_volume 89.31339924 _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 7.60283464 -0.00000000 5.57110457 1 Mo Mo1 1 1.47827694 -0.00000000 4.72568770 1 Tl Tl2 1 3.95752170 -0.00000000 3.20804023 1 Y Y3 1 6.41133962 -0.00000000 1.39672935 1 [/CIF]
Mo2TlY
Cm
8
monoclinic
m
9,021.14079
false
[CIF] data_Zr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52910671 _cell_length_b 5.52910671 _cell_length_c 5.52910671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ru _chemical_formula_sum 'Zr4 Ru2' _cell_volume 119.52256865 _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 Ru Ru0 1 1.95483442 1.95483443 1.95483442 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 4.88708606 2.93225164 2.93225164 1 Zr Zr3 1 2.93225164 4.88708606 2.93225164 1 Zr Zr4 1 2.93225164 2.93225164 4.88708606 1 Zr Zr5 1 4.88708606 4.88708606 4.88708606 1 [/CIF]
Ru2Zr4
Fd-3m
227
cubic
m-3m
7,877.888175
false
[CIF] data_ZnSnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86076542 _cell_length_b 5.86076542 _cell_length_c 5.86076542 _cell_angle_alpha 145.75980669 _cell_angle_beta 145.75980669 _cell_angle_gamma 49.20366865 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSnP _chemical_formula_sum 'Zn1 Sn1 P1' _cell_volume 63.44491239 _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 P P0 1 0.00000000 -0.00000000 0.65715297 1 Sn Sn1 1 -0.00000000 0.00000000 3.47057989 1 Zn Zn2 1 0.00000000 -0.00000000 6.52975013 1 [/CIF]
PSnZn
I4mm
107
tetragonal
4mm
5,628.848164
false
[CIF] data_Sc2CdSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80907443 _cell_length_b 3.80907443 _cell_length_c 5.88644552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdSi _chemical_formula_sum 'Sc2 Cd1 Si1' _cell_volume 85.40672068 _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 1.90453721 1.90453721 4.54223354 1 Sc Sc1 1 0.00000000 0.00000000 5.81847597 1 Sc Sc2 1 1.90453721 1.90453721 1.72602997 1 Si Si3 1 0.00000000 0.00000000 2.62937426 1 [/CIF]
CdSc2Si
P4mm
99
tetragonal
4mm
4,479.764827
false
[CIF] data_Na2SiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06572355 _cell_length_b 3.06572355 _cell_length_c 8.24675056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SiB _chemical_formula_sum 'Na2 Si1 B1' _cell_volume 77.50841192 _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 5.26176266 1 Na Na1 1 1.53286177 1.53286177 7.81249177 1 Na Na2 1 0.00000000 0.00000000 2.56197965 1 Si Si3 1 1.53286177 1.53286177 4.98064232 1 [/CIF]
BNa2Si
P4mm
99
tetragonal
4mm
1,818.38299
false
[CIF] data_CoMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62412555 _cell_length_b 4.49667533 _cell_length_c 5.01815882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoMo3 _chemical_formula_sum 'Co1 Mo3' _cell_volume 59.21347430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 5.00413101 1 Mo Mo1 1 0.00000000 2.24833767 1.58075937 1 Mo Mo2 1 1.31206278 0.00000000 2.63277462 1 Mo Mo3 1 1.31206278 2.24833767 4.16409182 1 [/CIF]
CoMo3
Pmm2
25
orthorhombic
mm2
9,725.773837
false
[CIF] data_TaGeAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69419488 _cell_length_b 4.69419488 _cell_length_c 4.69419488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGeAu2 _chemical_formula_sum 'Ta1 Ge1 Au2' _cell_volume 73.14225534 _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 1.65964851 1.65964852 1.65964852 1 Au Au1 1 4.97894555 4.97894555 4.97894555 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.31929703 3.31929703 3.31929703 1 [/CIF]
Au2GeTa
Fm-3m
225
cubic
m-3m
14,700.585069
false
[CIF] data_V2PPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72817821 _cell_length_b 3.87714866 _cell_length_c 5.10629044 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.98851222 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PPt _chemical_formula_sum 'V2 P1 Pt1' _cell_volume 53.61077628 _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 P P0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 -0.31064204 0.00000000 2.53417680 1 V V2 1 1.07032603 1.93857433 3.92510236 1 V V3 1 1.03656811 1.93857433 1.14325124 1 [/CIF]
PPtV2
P2/m
10
monoclinic
2/m
10,157.630323
false
[CIF] data_Ba4CaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57533089 _cell_length_b 7.57533089 _cell_length_c 7.57533089 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4CaBe _chemical_formula_sum 'Ba4 Ca1 Be1' _cell_volume 307.39006325 _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 4.00649859 4.00649859 6.70663709 1 Ba Ba1 1 4.00649859 6.70663709 4.00649859 1 Ba Ba2 1 6.70663709 4.00649859 4.00649859 1 Ba Ba3 1 6.70663709 6.70663709 6.70663709 1 Be Be4 1 0.00000000 0.00000000 0.00000000 1 Ca Ca5 1 2.67828392 2.67828392 2.67828392 1 [/CIF]
Ba4BeCa
F-43m
216
cubic
-43m
3,232.581913
false
[CIF] data_MnSiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97391242 _cell_length_b 3.97391242 _cell_length_c 3.97391242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSiMo _chemical_formula_sum 'Mn1 Si1 Mo1' _cell_volume 44.37515437 _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 1.40499021 1.40499021 1.40499021 1 Mo Mo1 1 2.80998042 2.80998042 2.80998042 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MnMoSi
F-43m
216
cubic
-43m
6,697.648109
false
[CIF] data_HfAg2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20759424 _cell_length_b 5.20759424 _cell_length_c 5.20759424 _cell_angle_alpha 134.59082536 _cell_angle_beta 134.59082536 _cell_angle_gamma 66.16663360 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAg2Pd _chemical_formula_sum 'Hf1 Ag2 Pd1' _cell_volume 70.51498521 _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 2.01002672 0.00000000 2.18166352 1 Ag Ag1 1 0.00000000 2.01002672 2.18166352 1 Hf Hf2 1 0.00000000 -0.00000000 4.36332705 1 Pd Pd3 1 0.00000000 0.00000000 -0.00000000 1 [/CIF]
Ag2HfPd
I4/mmm
139
tetragonal
4/mmm
11,789.592004
false
[CIF] data_LiHgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81484936 _cell_length_b 4.81484936 _cell_length_c 3.63676643 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHgPb _chemical_formula_sum 'Li1 Hg1 Pb1' _cell_volume 73.01489235 _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 -0.00000002 2.77985459 0.51753034 1 Li Li1 1 0.00000000 0.00000000 0.70372620 1 Pb Pb2 1 2.40742466 1.38992730 2.41550990 1 [/CIF]
HgLiPb
P3m1
156
trigonal
3m
9,432.007709
false
[CIF] data_LaV2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44756983 _cell_length_b 4.44756983 _cell_length_c 3.51138417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaV2Ge _chemical_formula_sum 'La1 V2 Ge1' _cell_volume 69.45825975 _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 La La1 1 2.22378491 2.22378491 0.00000000 1 V V2 1 2.22378491 0.00000000 1.75569208 1 V V3 1 0.00000000 2.22378491 1.75569208 1 [/CIF]
GeLaV2
P4/mmm
123
tetragonal
4/mmm
7,493.136467
false
[CIF] data_RhAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60539538 _cell_length_b 3.60539538 _cell_length_c 5.52030164 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhAu2Se _chemical_formula_sum 'Rh1 Au2 Se1' _cell_volume 71.75771565 _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 1.80269769 1.80269769 1.40993748 1 Au Au1 1 1.80269769 1.80269769 4.11036416 1 Rh Rh2 1 0.00000000 0.00000000 2.76015082 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2RhSe
P4/mmm
123
tetragonal
4/mmm
13,324.506281
false
[CIF] data_TcGe3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22965658 _cell_length_b 4.22965658 _cell_length_c 4.22965658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcGe3C _chemical_formula_sum 'Tc1 Ge3 C1' _cell_volume 75.66853416 _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 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 0.00000000 2.11482829 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 2.11482829 1 Ge Ge3 1 2.11482829 0.00000000 0.00000000 1 Tc Tc4 1 2.11482829 2.11482829 2.11482829 1 [/CIF]
CGe3Tc
Pm-3m
221
cubic
m-3m
7,216.295717
false
[CIF] data_AlBCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54035081 _cell_length_b 5.30900307 _cell_length_c 3.28378618 _cell_angle_alpha 76.27398430 _cell_angle_beta 68.57195729 _cell_angle_gamma 35.15405842 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBCl _chemical_formula_sum 'Al1 B1 Cl1' _cell_volume 51.42820578 _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 2.03387293 2.57810252 8.79781916 1 B B1 1 2.03387293 2.57810252 4.43016496 1 Cl Cl2 1 2.03387293 2.57810252 6.38787650 1 [/CIF]
AlBCl
Fmm2
42
orthorhombic
mm2
2,364.987782
false
[CIF] data_Nb2ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81977472 _cell_length_b 2.81977472 _cell_length_c 8.36934534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 99.19664824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ZnPd _chemical_formula_sum 'Nb2 Zn1 Pd1' _cell_volume 65.69034370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 1.82761492 0.00000000 0.07933646 1 Nb Nb1 1 0.00000000 0.00000000 6.16669024 1 Pd Pd2 1 1.82761492 0.00000000 4.08692206 1 Zn Zn3 1 0.00000000 0.00000000 2.22106917 1 [/CIF]
Nb2PdZn
Cmm2
35
orthorhombic
mm2
9,039.836378
false
[CIF] data_ZnGa2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44516314 _cell_length_b 4.44516314 _cell_length_c 4.44516314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGa2W _chemical_formula_sum 'Zn1 Ga2 W1' _cell_volume 62.10808170 _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 1.57160250 1.57160250 1.57160250 1 Ga Ga1 1 4.71480750 4.71480750 4.71480750 1 W W2 1 3.14320500 3.14320500 3.14320500 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2WZn
Fm-3m
225
cubic
m-3m
10,391.483028
false
[CIF] data_TaNiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22176598 _cell_length_b 3.22176598 _cell_length_c 8.86436168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNiBi2 _chemical_formula_sum 'Ta1 Ni1 Bi2' _cell_volume 92.01008889 _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 8.33186050 1 Bi Bi1 1 1.61088299 1.61088299 2.95920457 1 Ni Ni2 1 0.00000000 0.00000000 4.74816777 1 Ta Ta3 1 1.61088299 1.61088299 6.12167127 1 [/CIF]
Bi2NiTa
P4mm
99
tetragonal
4mm
11,867.980537
false
[CIF] data_Sn2PbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06438242 _cell_length_b 5.06438242 _cell_length_c 3.59951013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2PbW _chemical_formula_sum 'Sn2 Pb1 W1' _cell_volume 92.32012529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 2.53219121 2.53219121 0.00000000 1 Sn Sn1 1 2.53219121 0.00000000 1.79975507 1 Sn Sn2 1 0.00000000 2.53219121 1.79975507 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbSn2W
P4/mmm
123
tetragonal
4/mmm
11,303.953265
false
[CIF] data_YAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84492721 _cell_length_b 4.84492721 _cell_length_c 4.17754224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.82192702 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAgSb2 _chemical_formula_sum 'Y1 Ag1 Sb2' _cell_volume 98.05069477 _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 3.40122027 0.00000000 0.00000000 1 Sb Sb1 1 1.70061013 -1.72518263 2.08877112 1 Sb Sb2 1 1.70061014 1.72518262 2.08877112 1 Y Y3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
AgSb2Y
Cmmm
65
orthorhombic
mmm
7,456.606733
false
[CIF] data_TlAg2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36902360 _cell_length_b 3.36902360 _cell_length_c 8.49693202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.22079842 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAg2Pb _chemical_formula_sum 'Tl1 Ag2 Pb1' _cell_volume 96.18132767 _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 2.29291670 0.00000000 2.08637373 1 Ag Ag1 1 2.29291670 0.00000000 6.41055829 1 Pb Pb2 1 0.00000000 0.00000000 4.24846601 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2PbTl
Cmmm
65
orthorhombic
mmm
10,830.468806
false
[CIF] data_VTcOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45684820 _cell_length_b 4.45684820 _cell_length_c 2.88683946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcOs2 _chemical_formula_sum 'V1 Tc1 Os2' _cell_volume 57.34272371 _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 Os Os0 1 0.00000000 2.22842410 1.44341973 1 Os Os1 1 2.22842410 0.00000000 1.44341973 1 Tc Tc2 1 2.22842410 2.22842410 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2TcV
P4/mmm
123
tetragonal
4/mmm
15,356.728738
false
[CIF] data_GeMoAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81964486 _cell_length_b 2.81964486 _cell_length_c 9.09181189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.10171160 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMoAu2 _chemical_formula_sum 'Ge1 Mo1 Au2' _cell_volume 69.78719330 _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 0.00000000 0.00000000 0.10121069 1 Au Au1 1 1.71450482 0.00000000 6.81444521 1 Ge Ge2 1 0.00000000 0.00000000 4.37977008 1 Mo Mo3 1 1.71450482 0.00000000 2.34229195 1 [/CIF]
Au2GeMo
Cmm2
35
orthorhombic
mm2
13,385.095571
false
[CIF] data_Hf4BeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64265910 _cell_length_b 5.64265910 _cell_length_c 5.64265910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4BeGa _chemical_formula_sum 'Hf4 Be1 Ga1' _cell_volume 127.03881697 _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 Ga Ga1 1 1.99498126 1.99498126 1.99498126 1 Hf Hf2 1 4.98777026 2.99215476 2.99215476 1 Hf Hf3 1 2.99215476 2.99215476 4.98777026 1 Hf Hf4 1 2.99215476 4.98777026 2.99215476 1 Hf Hf5 1 4.98777026 4.98777026 4.98777026 1 [/CIF]
BeGaHf4
F-43m
216
cubic
-43m
10,361.410387
false
[CIF] data_TcNiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94428512 _cell_length_b 2.94428512 _cell_length_c 7.68404483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiCl2 _chemical_formula_sum 'Tc1 Ni1 Cl2' _cell_volume 66.61156184 _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 7.10672387 1 Cl Cl1 1 1.47214256 1.47214256 2.57723194 1 Ni Ni2 1 0.00000000 0.00000000 3.98365496 1 Tc Tc3 1 1.47214256 1.47214256 5.54250131 1 [/CIF]
Cl2NiTc
P4mm
99
tetragonal
4mm
5,696.360939
false
[CIF] data_K2TaGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36653084 _cell_length_b 5.36653084 _cell_length_c 5.36653084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TaGa _chemical_formula_sum 'K2 Ta1 Ga1' _cell_volume 109.28634238 _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 3.79471035 3.79471035 3.79471035 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 5.69206553 5.69206553 5.69206552 1 Ta Ta3 1 1.89735517 1.89735517 1.89735518 1 [/CIF]
GaK2Ta
F-43m
216
cubic
-43m
4,996.940024
false
[CIF] data_Ta2FeHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11139271 _cell_length_b 5.11139271 _cell_length_c 5.11139271 _cell_angle_alpha 134.21985196 _cell_angle_beta 134.21985196 _cell_angle_gamma 66.74482034 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2FeHg _chemical_formula_sum 'Ta2 Fe1 Hg1' _cell_volume 67.49047954 _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 0.00000000 1 Hg Hg1 1 1.98814958 0.00000000 2.13429485 1 Ta Ta2 1 0.00000000 0.00000000 4.26858969 1 Ta Ta3 1 -0.00000000 1.98814958 2.13429485 1 [/CIF]
FeHgTa2
I-4m2
119
tetragonal
-42m
15,213.440325
false
[CIF] data_Li10Si2PbO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.39881512 _cell_length_b 15.39881512 _cell_length_c 5.19441580 _cell_angle_alpha 99.50647980 _cell_angle_beta 99.50647980 _cell_angle_gamma 23.02004889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li10Si2PbO10 _chemical_formula_sum 'Li20 Si4 Pb2 O20' _cell_volume 474.77625396 _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 1 19.03502360 -1.73105010 0.16883533 1 Li Li1 1 9.02698606 1.57674061 1.08346457 1 Li Li2 1 19.03502360 1.73105010 0.16883533 1 Li Li3 1 7.37148589 0.00000000 4.42317333 1 Li Li4 1 12.46430334 1.31527483 3.93594964 1 Li Li5 1 21.93128611 0.00000000 0.69692767 1 Li Li6 1 10.26774840 1.73105010 4.95126567 1 Li Li7 1 3.57048367 -0.00000000 2.48668969 1 Li Li8 1 9.02698606 -1.57674061 1.08346457 1 Li Li9 1 25.73228833 0.00000000 2.63341131 1 Li Li10 1 9.29128165 0.00000000 2.96696029 1 Li Li11 1 12.46430334 -1.31527483 3.93594964 1 Li Li12 1 14.64460280 -0.00000000 1.22983290 1 Li Li13 1 20.27578594 -1.57674061 4.03663643 1 Li Li14 1 20.01149035 0.00000000 2.15314071 1 Li Li15 1 16.83846866 -1.31527483 1.18415136 1 Li Li16 1 16.83846866 1.31527483 1.18415136 1 Li Li17 1 14.65816920 -0.00000000 3.89026810 1 Li Li18 1 10.26774840 -1.73105010 4.95126567 1 Li Li19 1 20.27578594 1.57674061 4.03663643 1 Si Si20 1 17.51248090 -0.00000000 3.55853676 1 Si Si21 1 11.79029110 -0.00000000 1.56156424 1 Si Si22 1 22.96487333 -0.00000000 3.53793859 1 Si Si23 1 6.33789867 -0.00000000 1.58216241 1 Pb Pb24 1 0.47045006 0.00000000 4.04453162 1 Pb Pb25 1 28.83232194 -0.00000000 1.07556938 1 O O26 1 16.17352979 0.00000000 2.58222054 1 O O27 1 8.51236286 -1.69052158 4.24164527 1 O O28 1 7.97766079 -0.00000000 1.35134826 1 O O29 1 17.95886522 0.00000000 0.04741726 1 O O30 1 15.08914200 1.53251874 0.00000000 1 O O31 1 8.51236286 1.69052158 4.24164527 1 O O32 1 15.08914200 -1.53251874 0.00000000 1 O O33 1 13.12924221 0.00000000 2.53788046 1 O O34 1 5.89415163 -0.00000000 3.16492387 1 O O35 1 18.43389574 1.33419633 3.27909188 1 O O36 1 10.86887626 1.33419633 1.84100912 1 O O37 1 20.79040914 -1.69052158 0.87845573 1 O O38 1 18.43389574 -1.33419633 3.27909188 1 O O39 1 23.40862037 -0.00000000 1.95517713 1 O O40 1 10.86887626 -1.33419633 1.84100912 1 O O41 1 21.32511121 0.00000000 3.76875274 1 O O42 1 2.64979509 -0.00000000 0.72682394 1 O O43 1 20.79040914 1.69052158 0.87845573 1 O O44 1 11.34390678 0.00000000 5.07268374 1 O O45 1 26.65297691 -0.00000000 4.39327706 1 [/CIF]
Li20O20Pb2Si4
C2/m
12
monoclinic
2/m
3,446.980053
true
[CIF] data_CaZnPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97987883 _cell_length_b 4.97987883 _cell_length_c 4.97987883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnPtPb _chemical_formula_sum 'Ca1 Zn1 Pt1 Pb1' _cell_volume 87.32554990 _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 Pb Pb1 1 3.52130609 3.52130609 3.52130609 1 Pt Pt2 1 1.76065304 1.76065305 1.76065305 1 Zn Zn3 1 5.28195914 5.28195914 5.28195914 1 [/CIF]
CaPbPtZn
F-43m
216
cubic
-43m
9,654.968423
false
[CIF] data_Fe3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60100342 _cell_length_b 8.56477183 _cell_length_c 5.29645955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Pd _chemical_formula_sum 'Fe12 Pd4' _cell_volume 208.71516885 _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 Fe Fe0 1 4.22931113 2.14119296 4.62363202 1 Fe Fe1 1 2.67219400 6.42357887 1.97540225 1 Fe Fe2 1 1.92880942 2.14119296 3.32105730 1 Fe Fe3 1 0.37169229 6.42357887 0.67282753 1 Fe Fe4 1 1.18313538 8.52622693 1.96277331 1 Fe Fe5 1 1.11736633 0.03854490 4.61100309 1 Fe Fe6 1 3.48363709 4.32093081 0.68545646 1 Fe Fe7 1 3.41786804 4.24384102 3.33368624 1 Fe Fe8 1 3.41786804 0.03854490 3.33368624 1 Fe Fe9 1 3.48363709 8.52622693 0.68545646 1 Fe Fe10 1 1.11736633 4.24384102 4.61100309 1 Fe Fe11 1 1.18313538 4.32093081 1.96277331 1 Pd Pd12 1 4.26625783 2.14119296 2.01062757 1 Pd Pd13 1 2.63524730 6.42357887 4.65885734 1 Pd Pd14 1 1.96575612 2.14119296 0.63760221 1 Pd Pd15 1 0.33474559 6.42357887 3.28583198 1 [/CIF]
Fe12Pd4
Pnma
62
orthorhombic
mmm
8,718.350132
false
[CIF] data_Mg2SbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99667973 _cell_length_b 4.99667973 _cell_length_c 4.99667973 _cell_angle_alpha 129.86990188 _cell_angle_beta 129.86990188 _cell_angle_gamma 73.61483363 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SbOs _chemical_formula_sum 'Mg2 Sb1 Os1' _cell_volume 71.70632370 _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 2.11682807 2.00030536 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 2.11682807 0.00000000 2.00030536 1 Sb Sb3 1 0.00000000 0.00000000 4.00061072 1 [/CIF]
Mg2OsSb
I-4m2
119
tetragonal
-42m
8,350.593874
false
[CIF] data_KAlMoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67405782 _cell_length_b 4.67405782 _cell_length_c 4.67405782 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlMoIr _chemical_formula_sum 'K1 Al1 Mo1 Ir1' _cell_volume 72.20499522 _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 0.00000000 1 Ir Ir1 1 4.95758697 4.95758697 4.95758697 1 K K2 1 3.30505798 3.30505798 3.30505798 1 Mo Mo3 1 1.65252899 1.65252899 1.65252899 1 [/CIF]
AlIrKMo
F-43m
216
cubic
-43m
8,147.044651
false
[CIF] data_FeBRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03206878 _cell_length_b 4.03206878 _cell_length_c 4.03206878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBRuRh _chemical_formula_sum 'Fe1 B1 Ru1 Rh1' _cell_volume 46.35203429 _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 2.85110318 2.85110318 2.85110318 1 Ru Ru1 1 1.42555159 1.42555159 1.42555159 1 B B2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 4.27665477 4.27665477 4.27665477 1 [/CIF]
BFeRhRu
F-43m
216
cubic
-43m
9,695.241758
false
[CIF] data_Ti3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70808059 _cell_length_b 3.70808059 _cell_length_c 3.70808059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3C _chemical_formula_sum 'Ti3 C1' _cell_volume 50.98559514 _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 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.00000000 1.85404029 1.85404029 1 Ti Ti2 1 1.85404029 0.00000000 1.85404029 1 Ti Ti3 1 1.85404029 1.85404029 0.00000000 1 [/CIF]
CTi3
Pm-3m
221
cubic
m-3m
5,068.084551
false
[CIF] data_NbHgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56159782 _cell_length_b 6.56159782 _cell_length_c 6.56159782 _cell_angle_alpha 154.14704302 _cell_angle_beta 154.14704302 _cell_angle_gamma 36.88591566 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHgPd _chemical_formula_sum 'Nb1 Hg1 Pd1' _cell_volume 53.64435038 _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 0.02957551 1 Nb Nb1 1 -0.00000000 0.00000000 4.03021965 1 Pd Pd2 1 0.00000000 0.00000000 8.38938114 1 [/CIF]
HgNbPd
I4mm
107
tetragonal
4mm
12,379.249029
false
[CIF] data_Tc2IrBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79923434 _cell_length_b 2.79923434 _cell_length_c 9.73544382 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.43298462 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrBr _chemical_formula_sum 'Tc2 Ir1 Br1' _cell_volume 67.08233872 _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 5.06862954 1 Ir Ir1 1 1.43263581 0.00000000 2.13314770 1 Tc Tc2 1 0.00000000 0.00000000 9.64347123 1 Tc Tc3 1 1.43263581 0.00000000 7.49336098 1 [/CIF]
BrIrTc2
Cmm2
35
orthorhombic
mm2
11,632.611269
false
[CIF] data_AuBrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.98579985 _cell_length_b 10.98579985 _cell_length_c 3.62052582 _cell_angle_alpha 91.05394826 _cell_angle_beta 91.05394826 _cell_angle_gamma 154.52399645 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuBrO2 _chemical_formula_sum 'Au2 Br2 O4' _cell_volume 187.29292962 _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 1.21114700 5.35771150 0.00000000 1 Au Au1 1 1.06013250 -5.35771150 1.80395300 1 Br Br2 1 2.34678675 3.31278017 0.90197650 1 Br Br3 1 2.19577225 -3.31278017 2.70592950 1 O O4 1 0.53912736 -0.66349899 0.95346132 1 O O5 1 0.38811286 0.66349899 2.75741432 1 O O6 1 4.00343164 0.66349899 2.65444468 1 O O7 1 4.15444614 -0.66349899 0.85049168 1 [/CIF]
Au2Br2O4
C2/c
15
monoclinic
2/m
5,476.871495
false
[CIF] data_KBeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56256182 _cell_length_b 4.56256182 _cell_length_c 4.56256182 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBeTc _chemical_formula_sum 'K1 Be1 Tc1' _cell_volume 67.16009271 _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 K K1 1 3.22621840 3.22621840 3.22621840 1 Tc Tc2 1 4.83932760 4.83932760 4.83932760 1 [/CIF]
BeKTc
F-43m
216
cubic
-43m
3,635.000103
false
[CIF] data_K2ZrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.40576068 _cell_length_b 12.40576068 _cell_length_c 12.40576068 _cell_angle_alpha 15.02355294 _cell_angle_beta 15.02355294 _cell_angle_gamma 15.02355294 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrP _chemical_formula_sum 'K2 Zr1 P1' _cell_volume 111.73924520 _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 9.68372490 1 K K1 1 0.00000000 0.00000000 27.10707662 1 P P2 1 -0.00000000 0.00000000 -0.00000000 1 Zr Zr3 1 -0.00000000 0.00000000 18.39540076 1 [/CIF]
K2PZr
R-3m
166
trigonal
-3m
2,978.028588
false
[CIF] data_NaPW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80719210 _cell_length_b 2.80719210 _cell_length_c 9.32170143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.09462082 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPW2 _chemical_formula_sum 'Na1 P1 W2' _cell_volume 68.06359021 _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 P P1 1 0.00000000 0.00000000 4.66085071 1 W W2 1 1.56783969 0.00000000 6.54636702 1 W W3 1 1.56783969 0.00000000 2.77533441 1 [/CIF]
NaPW2
Cmmm
65
orthorhombic
mmm
10,286.785545
false
[CIF] data_BaYIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35013666 _cell_length_b 4.61111106 _cell_length_c 6.51873320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYIr2 _chemical_formula_sum 'Ba1 Y1 Ir2' _cell_volume 100.70042704 _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 1.67506833 2.30555553 5.28965813 1 Ir Ir1 1 0.00000000 0.00000000 6.48889044 1 Ir Ir2 1 1.67506833 2.30555553 1.94021215 1 Y Y3 1 0.00000000 0.00000000 2.57807228 1 [/CIF]
BaIr2Y
Pmm2
25
orthorhombic
mm2
10,069.8298
false
[CIF] data_Zn2CdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24928527 _cell_length_b 3.24928527 _cell_length_c 6.10434954 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CdRu _chemical_formula_sum 'Zn2 Cd1 Ru1' _cell_volume 64.44883588 _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 1.62464264 1.62464264 3.10782764 1 Ru Ru1 1 0.00000000 0.00000000 4.80882704 1 Zn Zn2 1 1.62464264 1.62464264 5.99532580 1 Zn Zn3 1 0.00000000 0.00000000 1.34889338 1 [/CIF]
CdRuZn2
P4mm
99
tetragonal
4mm
8,869.44847
false
[CIF] data_CoSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39414170 _cell_length_b 3.39414170 _cell_length_c 9.47118667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 123.03610919 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSbCl2 _chemical_formula_sum 'Co1 Sb1 Cl2' _cell_volume 91.46982968 _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 1.61860444 0.00000000 7.83850847 1 Cl Cl1 1 1.61860444 0.00000000 1.63267820 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 4.73559333 1 [/CIF]
Cl2CoSb
Cmmm
65
orthorhombic
mmm
4,567.520174
false
[CIF] data_NbB2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46407207 _cell_length_b 4.46407207 _cell_length_c 4.46407207 _cell_angle_alpha 139.73228100 _cell_angle_beta 119.71355766 _cell_angle_gamma 75.00725041 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbB2Se _chemical_formula_sum 'Nb1 B2 Se1' _cell_volume 48.79477784 _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 2.24169282 1.90120889 1 B B1 1 1.53659879 -0.00000000 1.64020565 1 Nb Nb2 1 -0.00000000 -0.00000000 3.54141454 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2NbSe
Immm
71
orthorhombic
mmm
6,584.618849
false
[CIF] data_Be4BiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78580780 _cell_length_b 4.78580780 _cell_length_c 4.78580780 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4BiPd _chemical_formula_sum 'Be4 Bi1 Pd1' _cell_volume 77.50875521 _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 4.25295561 4.25295561 2.51519869 1 Be Be1 1 4.25295561 2.51519869 4.25295561 1 Be Be2 1 2.51519869 4.25295561 4.25295561 1 Be Be3 1 2.51519869 2.51519869 2.51519869 1 Bi Bi4 1 5.07611573 5.07611573 5.07611573 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4BiPd
F-43m
216
cubic
-43m
7,529.407554
false
[CIF] data_BeBPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22874550 _cell_length_b 4.22874550 _cell_length_c 4.22874550 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBPb _chemical_formula_sum 'Be1 B1 Pb1' _cell_volume 53.47116527 _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 2.99017462 2.99017462 2.99017462 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 4.48526193 4.48526193 4.48526193 1 [/CIF]
BBePb
F-43m
216
cubic
-43m
7,050.171075
false
[CIF] data_YInB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45950764 _cell_length_b 4.45950764 _cell_length_c 4.45950764 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInB2 _chemical_formula_sum 'Y1 In1 B2' _cell_volume 62.71129055 _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 1.57667405 1.57667405 1.57667405 1 B B1 1 4.73002214 4.73002214 4.73002214 1 In In2 1 3.15334809 3.15334809 3.15334809 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2InY
Fm-3m
225
cubic
m-3m
5,966.957909
false
[CIF] data_K2CoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96863288 _cell_length_b 4.96863288 _cell_length_c 4.79253998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.07886392 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CoAs _chemical_formula_sum 'K2 Co1 As1' _cell_volume 107.16081896 _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 2.66675989 0.00000000 0.00000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 1.33337994 2.09616939 2.39626999 1 K K3 1 1.33337995 -2.09616938 2.39626999 1 [/CIF]
AsCoK2
Cmmm
65
orthorhombic
mmm
3,285.898978
false
[CIF] data_TmTa2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77665056 _cell_length_b 4.77665056 _cell_length_c 4.77665056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTa2Ag _chemical_formula_sum 'Tm1 Ta2 Ag1' _cell_volume 77.06468632 _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 0.00000000 1 Ta Ta1 1 5.06640300 5.06640300 5.06640300 1 Ta Ta2 1 1.68880100 1.68880100 1.68880100 1 Tm Tm3 1 3.37760200 3.37760200 3.37760200 1 [/CIF]
AgTa2Tm
Fm-3m
225
cubic
m-3m
13,762.247193
false
[CIF] data_Er2BiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40099202 _cell_length_b 5.40099202 _cell_length_c 5.40099202 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2BiPb _chemical_formula_sum 'Er2 Bi1 Pb1' _cell_volume 111.40523785 _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 3.81907809 3.81907809 3.81907809 1 Er Er1 1 1.90953904 1.90953904 1.90953904 1 Er Er2 1 5.72861713 5.72861713 5.72861713 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiEr2Pb
Fm-3m
225
cubic
m-3m
11,189.45612
false
[CIF] data_InB2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02189527 _cell_length_b 4.02189527 _cell_length_c 4.83958457 _cell_angle_alpha 99.60417722 _cell_angle_beta 99.60417722 _cell_angle_gamma 54.65758298 _symmetry_Int_Tables_number 1 _chemical_formula_structural InB2Rh _chemical_formula_sum 'In1 B2 Rh1' _cell_volume 62.72030385 _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 -0.49197465 0.00000000 4.34293506 1 B B1 1 1.82002028 -0.00000000 0.49718690 1 In In2 1 2.52888959 0.00000000 2.64625174 1 Rh Rh3 1 4.58985199 -0.00000000 4.39731019 1 [/CIF]
B2InRh
Cm
8
monoclinic
m
6,336.744703
false
[CIF] data_ScO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14474730 _cell_length_b 3.14474730 _cell_length_c 3.14474730 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScO _chemical_formula_sum 'Sc1 O1' _cell_volume 21.99086236 _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 O O0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 2.22367214 2.22367214 2.22367214 1 [/CIF]
OSc
Fm-3m
225
cubic
m-3m
4,602.760693
false
[CIF] data_SrMgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96097186 _cell_length_b 3.96097186 _cell_length_c 3.96097186 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgO3 _chemical_formula_sum 'Sr1 Mg1 O3' _cell_volume 62.14486842 _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 0.00000000 1 O O1 1 0.00000000 0.00000000 1.98048593 1 O O2 1 1.98048593 0.00000000 0.00000000 1 O O3 1 0.00000000 1.98048593 0.00000000 1 Sr Sr4 1 1.98048593 1.98048593 1.98048593 1 [/CIF]
MgO3Sr
Pm-3m
221
cubic
m-3m
4,273.220429
false
[CIF] data_KTe3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90138362 _cell_length_b 5.90138362 _cell_length_c 5.90138362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTe3F _chemical_formula_sum 'K1 Te3 F1' _cell_volume 205.52352532 _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 2.95069181 2.95069181 2.95069181 1 Te Te1 1 2.95069181 0.00000000 2.95069181 1 Te Te2 1 2.95069181 2.95069181 0.00000000 1 Te Te3 1 0.00000000 2.95069181 2.95069181 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FKTe3
Pm-3m
221
cubic
m-3m
3,562.250107
false
[CIF] data_VSi7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35828633 _cell_length_b 5.35828633 _cell_length_c 5.35828633 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSi7 _chemical_formula_sum 'V1 Si7' _cell_volume 108.78343145 _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 1.89444030 0.00000000 1.89444030 1 Si Si1 1 0.00000000 1.89444030 1.89444030 1 Si Si2 1 1.89444030 1.89444030 3.78888060 1 Si Si3 1 1.89444030 3.78888060 1.89444030 1 Si Si4 1 3.78888060 1.89444030 1.89444030 1 Si Si5 1 1.89444030 1.89444030 0.00000000 1 Si Si6 1 0.00000000 0.00000000 0.00000000 1 V V7 1 3.78888060 3.78888060 3.78888060 1 [/CIF]
Si7V
Fm-3m
225
cubic
m-3m
3,778.607046
false
[CIF] data_VSi2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25794699 _cell_length_b 3.25794699 _cell_length_c 5.16220370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSi2P _chemical_formula_sum 'V1 Si2 P1' _cell_volume 54.79275848 _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 P P0 1 0.00000000 0.00000000 3.59426966 1 Si Si1 1 1.62897350 1.62897350 0.15683260 1 Si Si2 1 0.00000000 0.00000000 1.23798240 1 V V3 1 1.62897350 1.62897350 2.75422089 1 [/CIF]
PSi2V
P4mm
99
tetragonal
4mm
4,184.81637
false
[CIF] data_Na2CaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85248921 _cell_length_b 2.85248921 _cell_length_c 11.46023951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CaOs _chemical_formula_sum 'Na2 Ca1 Os1' _cell_volume 93.24847000 _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 Na Na1 1 1.42624461 1.42624461 3.35971693 1 Na Na2 1 1.42624461 1.42624461 8.10052258 1 Os Os3 1 0.00000000 0.00000000 5.73011975 1 [/CIF]
CaNa2Os
P4/mmm
123
tetragonal
4/mmm
4,920.040526
false
[CIF] data_GaAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13663910 _cell_length_b 5.13663910 _cell_length_c 5.13663910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAuBr2 _chemical_formula_sum 'Ga1 Au1 Br2' _cell_volume 95.83456193 _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 1.81607617 1.81607617 1.81607617 1 Br Br1 1 5.44822851 5.44822851 5.44822851 1 Br Br2 1 3.63215234 3.63215234 3.63215234 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2Ga
F-43m
216
cubic
-43m
7,389.983956
false
[CIF] data_Sc2GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54390898 _cell_length_b 4.54390898 _cell_length_c 3.59868098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GePd _chemical_formula_sum 'Sc2 Ge1 Pd1' _cell_volume 74.30235780 _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 Pd Pd1 1 2.27195449 2.27195449 0.00000000 1 Sc Sc2 1 2.27195449 0.00000000 1.79934049 1 Sc Sc3 1 0.00000000 2.27195449 1.79934049 1 [/CIF]
GePdSc2
P4/mmm
123
tetragonal
4/mmm
6,011.09083
false
[CIF] data_TcNiBi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10318544 _cell_length_b 5.10318544 _cell_length_c 5.10318544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiBi3 _chemical_formula_sum 'Tc1 Ni1 Bi3' _cell_volume 132.89971517 _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 Bi Bi1 1 0.00000000 2.55159272 0.00000000 1 Bi Bi2 1 0.00000000 0.00000000 2.55159272 1 Bi Bi3 1 2.55159272 0.00000000 0.00000000 1 Tc Tc4 1 2.55159272 2.55159272 2.55159272 1 [/CIF]
Bi3NiTc
Pm-3m
221
cubic
m-3m
9,802.584198
false
[CIF] data_W2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27827184 _cell_length_b 5.27827184 _cell_length_c 5.27827184 _cell_angle_alpha 149.77498156 _cell_angle_beta 149.77498156 _cell_angle_gamma 43.27180584 _symmetry_Int_Tables_number 1 _chemical_formula_structural W2C _chemical_formula_sum 'W2 C1' _cell_volume 37.16541369 _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 0.00000000 0.00000000 0.00000000 1 W W1 1 -0.00000000 0.00000000 6.22047935 1 W W2 1 -0.00000000 0.00000000 3.59230967 1 [/CIF]
CW2
I4/mmm
139
tetragonal
4/mmm
16,964.461793
false
[CIF] data_LaHf2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59057344 _cell_length_b 5.59057344 _cell_length_c 6.02066111 _cell_angle_alpha 96.00776291 _cell_angle_beta 96.00776291 _cell_angle_gamma 33.30102941 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHf2Sc _chemical_formula_sum 'La1 Hf2 Sc1' _cell_volume 102.69566295 _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 1 10.02042654 -0.00000000 5.93227968 1 Hf Hf1 1 2.27396454 -0.00000000 4.71421566 1 La La2 1 5.03847042 -0.00000000 2.98086133 1 Sc Sc3 1 7.80365176 0.00000000 1.33421181 1 [/CIF]
Hf2LaSc
Cm
8
monoclinic
m
8,745.142861
false
[CIF] data_BaAl2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73970851 _cell_length_b 6.73970851 _cell_length_c 6.73970851 _cell_angle_alpha 38.12742113 _cell_angle_beta 38.12742113 _cell_angle_gamma 38.12742113 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2Au _chemical_formula_sum 'Ba1 Al2 Au1' _cell_volume 104.78052387 _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 3.78216408 1 Al Al1 1 0.00000000 -0.00000000 14.94384373 1 Au Au2 1 -0.00000000 -0.00000000 9.36300390 1 Ba Ba3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Al2AuBa
R-3m
166
trigonal
-3m
6,153.007293
false
[CIF] data_CaLa2WO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85725175 _cell_length_b 5.85725175 _cell_length_c 5.85725175 _cell_angle_alpha 61.60214307 _cell_angle_beta 61.60214307 _cell_angle_gamma 61.60214307 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa2WO6 _chemical_formula_sum 'Ca1 La2 W1 O6' _cell_volume 147.19752729 _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 La La1 1 0.00000000 -0.00000000 3.76378673 1 La La2 1 -0.00000000 0.00000000 10.40731047 1 W W3 1 -0.00000000 0.00000000 7.08554860 1 O O4 1 -1.68696869 -0.21231769 8.28627039 1 O O5 1 1.02735686 -1.35479889 8.28627039 1 O O6 1 0.65961183 1.56711658 8.28627039 1 O O7 1 1.68696869 0.21231769 5.88482681 1 O O8 1 -0.65961183 -1.56711658 5.88482681 1 O O9 1 -1.02735686 1.35479889 5.88482681 1 [/CIF]
CaLa2O6W
R-3
148
trigonal
-3
6,742.954745
false
[CIF] data_TeRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73468451 _cell_length_b 4.73468451 _cell_length_c 4.80188535 _cell_angle_alpha 99.58338707 _cell_angle_beta 99.58338707 _cell_angle_gamma 36.93465603 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeRu2Rh _chemical_formula_sum 'Te1 Ru2 Rh1' _cell_volume 63.68010922 _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 6.50234811 0.00000000 1.10791817 1 Ru Ru1 1 8.12799873 -0.00000000 4.67873388 1 Ru Ru2 1 1.63582008 0.00000000 3.67856387 1 Te Te3 1 4.08109515 -0.00000000 2.35313161 1 [/CIF]
RhRu2Te
Cm
8
monoclinic
m
11,281.776421
false
[CIF] data_Al2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47111602 _cell_length_b 4.47111602 _cell_length_c 4.47111602 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Hg _chemical_formula_sum 'Al2 Hg1' _cell_volume 63.20229106 _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 4.74233469 4.74233469 4.74233469 1 Al Al1 1 1.58077823 1.58077823 1.58077823 1 Hg Hg2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2Hg
Fm-3m
225
cubic
m-3m
6,687.974789
false
[CIF] data_AlCuHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07754096 _cell_length_b 3.07754096 _cell_length_c 8.02981122 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuHg2 _chemical_formula_sum 'Al1 Cu1 Hg2' _cell_volume 76.05241665 _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 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 4.01490561 1 Hg Hg2 1 1.53877048 1.53877048 5.86087000 1 Hg Hg3 1 1.53877048 1.53877048 2.16894122 1 [/CIF]
AlCuHg2
P4/mmm
123
tetragonal
4/mmm
10,736.01094
false
[CIF] data_LiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50455795 _cell_length_b 2.50455795 _cell_length_c 9.45641142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV _chemical_formula_sum 'Li2 V2' _cell_volume 59.31827708 _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 1 1.25227898 0.00000000 5.96340444 1 Li Li1 1 0.00000000 1.25227898 3.49300698 1 V V2 1 1.25227898 0.00000000 1.02976084 1 V V3 1 0.00000000 1.25227898 8.42665058 1 [/CIF]
Li2V2
P4/nmm
129
tetragonal
4/mmm
3,240.692658
false
[CIF] data_CrBiAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33802347 _cell_length_b 5.33802347 _cell_length_c 5.33802347 _cell_angle_alpha 133.17997230 _cell_angle_beta 133.17997230 _cell_angle_gamma 68.37165335 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrBiAs2 _chemical_formula_sum 'Cr1 Bi1 As2' _cell_volume 79.44699644 _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 2.12084095 -0.00000000 2.20785880 1 As As1 1 0.00000000 -0.00000000 4.41571760 1 Bi Bi2 1 0.00000000 2.12084095 2.20785880 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2BiCr
I-4m2
119
tetragonal
-42m
8,586.632494
false
[CIF] data_Cd2SbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98638053 _cell_length_b 2.98638053 _cell_length_c 9.76584760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.55790064 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2SbMo _chemical_formula_sum 'Cd2 Sb1 Mo1' _cell_volume 86.68695092 _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 2.00682593 0.00000000 7.66083272 1 Cd Cd1 1 2.00682593 0.00000000 2.10501488 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 4.88292380 1 [/CIF]
Cd2MoSb
Cmmm
65
orthorhombic
mmm
8,477.149927
false
[CIF] data_Ce3(Si4Ni)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.17511051 _cell_length_b 13.17511051 _cell_length_c 4.30568900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 161.73555024 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3(Si4Ni)2 _chemical_formula_sum 'Ce3 Si8 Ni2' _cell_volume 234.23660520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 2.09106650 -4.85253088 2.15284450 1 Ce Ce2 1 2.09106650 4.85253088 2.15284450 1 Ni Ni3 1 2.09106650 9.57620119 0.00000000 1 Ni Ni4 1 2.09106650 -9.57620119 0.00000000 1 Si Si5 1 2.09106650 -1.18552082 2.15284450 1 Si Si6 1 2.09106650 -2.43313080 0.00000000 1 Si Si7 1 2.09106650 10.52474114 2.15284450 1 Si Si8 1 2.09106650 7.19245114 0.00000000 1 Si Si9 1 2.09106650 -7.19245114 0.00000000 1 Si Si10 1 2.09106650 -10.52474114 2.15284450 1 Si Si11 1 2.09106650 2.43313080 0.00000000 1 Si Si12 1 2.09106650 1.18552082 2.15284450 1 [/CIF]
Ce3Ni2Si8
Cmmm
65
orthorhombic
mmm
5,404.903309
false
[CIF] data_LiLa2Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39239490 _cell_length_b 5.39239490 _cell_length_c 5.39239490 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2Hf _chemical_formula_sum 'Li1 La2 Hf1' _cell_volume 110.87409036 _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 1 3.81299900 3.81299900 3.81299900 1 La La1 1 1.90649950 1.90649950 1.90649950 1 La La2 1 5.71949850 5.71949850 5.71949850 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfLa2Li
Fm-3m
225
cubic
m-3m
6,937.881846
false
[CIF] data_CaCoPbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79436330 _cell_length_b 4.79436330 _cell_length_c 4.79436330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoPbW _chemical_formula_sum 'Ca1 Co1 Pb1 W1' _cell_volume 77.92518152 _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 Co Co1 1 5.08519020 5.08519020 5.08519020 1 Pb Pb2 1 3.39012680 3.39012680 3.39012680 1 W W3 1 1.69506340 1.69506340 1.69506340 1 [/CIF]
CaCoPbW
F-43m
216
cubic
-43m
10,442.698215
false
[CIF] data_NiTe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39311198 _cell_length_b 3.39311198 _cell_length_c 7.50010005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiTe2W _chemical_formula_sum 'Ni1 Te2 W1' _cell_volume 86.35021871 _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 5.49741883 1 Te Te1 1 1.69655599 1.69655599 6.68654432 1 Te Te2 1 0.00000000 0.00000000 2.55926462 1 W W3 1 1.69655599 1.69655599 4.00702235 1 [/CIF]
NiTe2W
P4mm
99
tetragonal
4mm
9,571.559945
false
[CIF] data_CaGaPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89212225 _cell_length_b 3.89212225 _cell_length_c 7.69268937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaPb2 _chemical_formula_sum 'Ca1 Ga1 Pb2' _cell_volume 116.53359427 _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 3.87155786 1 Ga Ga1 1 1.94606112 1.94606112 5.77424788 1 Pb Pb2 1 0.00000000 0.00000000 7.67163094 1 Pb Pb3 1 1.94606112 1.94606112 1.91428667 1 [/CIF]
CaGaPb2
P4mm
99
tetragonal
4mm
7,469.573429
false
[CIF] data_SiPd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93693660 _cell_length_b 4.93693660 _cell_length_c 4.93693660 _cell_angle_alpha 133.63112199 _cell_angle_beta 133.63112199 _cell_angle_gamma 67.66473180 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPd2Au _chemical_formula_sum 'Si1 Pd2 Au1' _cell_volume 61.96907055 _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 1.94363376 0.00000000 2.05048279 1 Pd Pd1 1 0.00000000 -0.00000000 4.10096557 1 Pd Pd2 1 0.00000000 1.94363376 2.05048279 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuPd2Si
I-4m2
119
tetragonal
-42m
11,733.867897
false
[CIF] data_TiSeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45837167 _cell_length_b 4.45837167 _cell_length_c 4.45837167 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSeCl _chemical_formula_sum 'Ti1 Se1 Cl1' _cell_volume 62.66337948 _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 0.00000000 1 Se Se1 1 3.15254484 3.15254484 3.15254484 1 Ti Ti2 1 1.57627242 1.57627242 1.57627242 1 [/CIF]
ClSeTi
F-43m
216
cubic
-43m
4,300.315143
false
[CIF] data_Ni2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62685565 _cell_length_b 4.62685565 _cell_length_c 4.62685565 _cell_angle_alpha 148.78422768 _cell_angle_beta 148.78422768 _cell_angle_gamma 44.72900904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2C _chemical_formula_sum 'Ni2 C1' _cell_volume 26.52350291 _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 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 3.12659825 1 Ni Ni2 1 0.00000000 0.00000000 5.43106679 1 [/CIF]
CNi2
I4/mmm
139
tetragonal
4/mmm
8,101.1042
false
[CIF] data_SrTlTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88138467 _cell_length_b 4.88138467 _cell_length_c 4.88138467 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTlTcMo _chemical_formula_sum 'Sr1 Tl1 Tc1 Mo1' _cell_volume 82.24587025 _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 1.72583010 1.72583010 1.72583010 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 3.45166020 3.45166020 3.45166020 1 Tl Tl3 1 5.17749030 5.17749030 5.17749030 1 [/CIF]
MoSrTcTl
F-43m
216
cubic
-43m
9,829.865289
false
[CIF] data_V3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15999999 _cell_length_b 5.15999999 _cell_length_c 4.21312246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000011 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Fe _chemical_formula_sum 'V6 Fe2' _cell_volume 97.14805618 _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 Fe Fe0 1 2.57999999 -0.74478000 3.15984184 1 Fe Fe1 1 2.57999999 0.74478000 1.05328061 1 V V2 1 1.28999613 1.48956777 3.15984184 1 V V3 1 3.87000386 1.48956777 3.15984184 1 V V4 1 2.57999999 3.72390884 3.15984184 1 V V5 1 3.87000386 -1.48956777 1.05328061 1 V V6 1 1.28999613 -1.48956777 1.05328061 1 V V7 1 2.57999999 -3.72390884 1.05328061 1 [/CIF]
Fe2V6
Cmcm
63
orthorhombic
mmm
7,133.521151
false
[CIF] data_TiP2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35839151 _cell_length_b 3.35839151 _cell_length_c 6.44578576 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiP2Br _chemical_formula_sum 'Ti1 P2 Br1' _cell_volume 72.70068675 _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 3.22289288 1 P P1 1 1.67919576 1.67919576 5.33033009 1 P P2 1 1.67919576 1.67919576 1.11545567 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrP2Ti
P4/mmm
123
tetragonal
4/mmm
4,333.31561
false
[CIF] data_CdRh2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65068128 _cell_length_b 4.65068128 _cell_length_c 3.06105000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRh2Cl _chemical_formula_sum 'Cd1 Rh2 Cl1' _cell_volume 66.20694956 _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 2.32534064 2.32534064 0.00000000 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 2.32534064 1.53052500 1 Rh Rh3 1 2.32534064 0.00000000 1.53052500 1 [/CIF]
CdClRh2
P4/mmm
123
tetragonal
4/mmm
8,870.536375
false
[CIF] data_VFeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56556287 _cell_length_b 4.56556287 _cell_length_c 3.20868718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSb2 _chemical_formula_sum 'V1 Fe1 Sb2' _cell_volume 66.88304457 _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 2.28278143 2.28278143 0.00000000 1 Sb Sb1 1 2.28278143 0.00000000 1.60434359 1 Sb Sb2 1 0.00000000 2.28278143 1.60434359 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeSb2V
P4/mmm
123
tetragonal
4/mmm
8,697.236083
false
[CIF] data_LaAlTlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94362220 _cell_length_b 4.94362220 _cell_length_c 4.94362220 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlTlNi _chemical_formula_sum 'La1 Al1 Tl1 Ni1' _cell_volume 85.43204912 _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 0.00000000 1 La La1 1 1.74783439 1.74783439 1.74783439 1 Ni Ni2 1 3.49566878 3.49566878 3.49566878 1 Tl Tl3 1 5.24350317 5.24350317 5.24350317 1 [/CIF]
AlLaNiTl
F-43m
216
cubic
-43m
8,337.749166
false
[CIF] data_TaZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17001129 _cell_length_b 4.17001129 _cell_length_c 4.17001129 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnRu _chemical_formula_sum 'Ta1 Zn1 Ru1' _cell_volume 51.27394040 _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 Ru Ru0 1 4.42296489 4.42296489 4.42296489 1 Ta Ta1 1 1.47432163 1.47432163 1.47432163 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RuTaZn
F-43m
216
cubic
-43m
11,250.700588
false
[CIF] data_BaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75711996 _cell_length_b 6.75711996 _cell_length_c 6.75711996 _cell_angle_alpha 149.45195626 _cell_angle_beta 147.52309712 _cell_angle_gamma 45.18570278 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2 _chemical_formula_sum 'Ba1 Al2' _cell_volume 83.93342532 _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 8.77085750 1 Al Al1 1 0.00000000 -0.00000000 3.70627474 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2Ba
Immm
71
orthorhombic
mmm
3,784.483298
false
[CIF] data_Li2CuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19563155 _cell_length_b 4.19563155 _cell_length_c 7.97590479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuAs _chemical_formula_sum 'Li4 Cu2 As2' _cell_volume 121.59207721 _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 As As0 1 0.00000000 2.42234900 1.99397620 1 As As1 1 2.09781577 1.21117450 5.98192859 1 Cu Cu2 1 0.00000000 0.00000000 1.99397620 1 Cu Cu3 1 0.00000000 0.00000000 5.98192859 1 Li Li4 1 0.00000000 2.42234900 4.66428216 1 Li Li5 1 2.09781577 1.21117450 0.67632977 1 Li Li6 1 2.09781577 1.21117450 3.31162263 1 Li Li7 1 -0.00000000 2.42234900 7.29957502 1 [/CIF]
As2Cu2Li4
P6_3/mmc
194
hexagonal
6/mmm
4,161.220723
false
[CIF] data_Rb3HW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98922758 _cell_length_b 6.98922758 _cell_length_c 6.98922758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3HW _chemical_formula_sum 'Rb3 H1 W1' _cell_volume 341.41888996 _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 H H0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 3.49461379 0.00000000 3.49461379 1 Rb Rb2 1 3.49461379 3.49461379 0.00000000 1 Rb Rb3 1 0.00000000 3.49461379 3.49461379 1 W W4 1 3.49461379 3.49461379 3.49461379 1 [/CIF]
HRb3W
Pm-3m
221
cubic
m-3m
2,146.088309
false