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_LaCuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96047836 _cell_length_b 2.96047836 _cell_length_c 7.61791615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuMo _chemical_formula_sum 'La1 Cu1 Mo1' _cell_volume 57.82166621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 7.38463148 1 La La1 1 1.48023918 0.85461649 2.50602512 1 Mo Mo2 1 0.00000000 1.70923298 5.34517570 1 [/CIF]
CuLaMo
P3m1
156
trigonal
3m
8,569.86553
false
[CIF] data_VAs2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09741393 _cell_length_b 3.09741393 _cell_length_c 6.12833131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAs2Ir _chemical_formula_sum 'V1 As2 Ir1' _cell_volume 58.79504545 _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 1.54870697 1.54870697 1.41588421 1 As As1 1 1.54870697 1.54870697 4.71244710 1 Ir Ir2 1 0.00000000 0.00000000 3.06416566 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2IrV
P4/mmm
123
tetragonal
4/mmm
11,099.484167
false
[CIF] data_VTeAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84076046 _cell_length_b 4.84076046 _cell_length_c 4.84076046 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTeAu2 _chemical_formula_sum 'V1 Te1 Au2' _cell_volume 80.20949478 _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 1.71146728 1.71146728 1.71146728 1 Au Au1 1 5.13440183 5.13440183 5.13440183 1 Te Te2 1 3.42293455 3.42293455 3.42293455 1 V V3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
Au2TeV
Fm-3m
225
cubic
m-3m
11,851.670474
false
[CIF] data_GaOsPb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22511828 _cell_length_b 6.22511828 _cell_length_c 6.22511828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaOsPb4 _chemical_formula_sum 'Ga1 Os1 Pb4' _cell_volume 170.57988812 _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 Os Os1 1 2.20091167 2.20091167 2.20091167 1 Pb Pb2 1 3.30988228 3.30988228 5.49376442 1 Pb Pb3 1 3.30988228 5.49376442 3.30988228 1 Pb Pb4 1 5.49376442 3.30988228 3.30988228 1 Pb Pb5 1 5.49376442 5.49376442 5.49376442 1 [/CIF]
GaOsPb4
F-43m
216
cubic
-43m
10,598.652106
false
[CIF] data_K2TlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82619514 _cell_length_b 5.82619514 _cell_length_c 5.82619514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TlFe _chemical_formula_sum 'K2 Tl1 Fe1' _cell_volume 139.84279044 _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 K K1 1 2.05987104 2.05987105 2.05987105 1 K K2 1 6.17961314 6.17961314 6.17961314 1 Tl Tl3 1 4.11974209 4.11974209 4.11974209 1 [/CIF]
FeK2Tl
Fm-3m
225
cubic
m-3m
4,018.568035
false
[CIF] data_KTcPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59634014 _cell_length_b 4.59634014 _cell_length_c 4.59634014 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTcPdRu _chemical_formula_sum 'K1 Tc1 Pd1 Ru1' _cell_volume 68.66279558 _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 Pd Pd1 1 3.25010328 3.25010328 3.25010328 1 Ru Ru2 1 1.62505164 1.62505164 1.62505164 1 Tc Tc3 1 4.87515492 4.87515492 4.87515492 1 [/CIF]
KPdRuTc
F-43m
216
cubic
-43m
8,355.429017
false
[CIF] data_Mn2VPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64215744 _cell_length_b 4.64215744 _cell_length_c 4.64215744 _cell_angle_alpha 133.73606238 _cell_angle_beta 133.73606238 _cell_angle_gamma 67.50054590 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2VPd _chemical_formula_sum 'Mn2 V1 Pd1' _cell_volume 51.34743115 _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 1.82367285 -0.00000000 1.92990028 1 Mn Mn1 1 -0.00000000 0.00000000 3.85980056 1 Pd Pd2 1 0.00000000 1.82367285 1.92990028 1 V V3 1 0.00000000 0.00000000 -0.00000000 1 [/CIF]
Mn2PdV
I-4m2
119
tetragonal
-42m
8,642.271839
false
[CIF] data_ZrGaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36847915 _cell_length_b 6.36847915 _cell_length_c 4.45281126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaNi _chemical_formula_sum 'Zr3 Ga3 Ni3' _cell_volume 156.39986799 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 2.91618414 0.00000000 0.00000000 1 Ga Ga1 1 -1.45809207 2.52548955 0.00000000 1 Ga Ga2 1 1.72614751 2.98977518 0.00000000 1 Ni Ni3 1 1.46762013 0.00000000 2.22640563 1 Ni Ni4 1 -0.73381006 1.27099631 2.22640563 1 Ni Ni5 1 2.45042951 4.24426842 2.22640563 1 Zr Zr6 1 -0.00000000 3.67684315 2.22640563 1 Zr Zr7 1 3.18423958 1.83842158 2.22640563 1 Zr Zr8 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga3Ni3Zr3
P-62m
189
hexagonal
-6m2
6,995.941927
false
[CIF] data_Ti2FeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27620004 _cell_length_b 4.27620004 _cell_length_c 3.05624361 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeOs _chemical_formula_sum 'Ti2 Fe1 Os1' _cell_volume 55.88612463 _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 Os Os1 1 2.13810002 2.13810002 0.00000000 1 Ti Ti2 1 2.13810002 0.00000000 1.52812181 1 Ti Ti3 1 0.00000000 2.13810002 1.52812181 1 [/CIF]
FeOsTi2
P4/mmm
123
tetragonal
4/mmm
10,156.138068
false
[CIF] data_ThPaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96132191 _cell_length_b 4.96132191 _cell_length_c 4.96132191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThPaTc2 _chemical_formula_sum 'Th1 Pa1 Tc2' _cell_volume 86.35295851 _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 Pa Pa0 1 3.50818436 3.50818436 3.50818436 1 Tc Tc1 1 5.26227655 5.26227655 5.26227655 1 Tc Tc2 1 1.75409218 1.75409218 1.75409218 1 Th Th3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PaTc2Th
Fm-3m
225
cubic
m-3m
12,708.627534
false
[CIF] data_K2MgAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29396023 _cell_length_b 6.29396023 _cell_length_c 5.60556381 _cell_angle_alpha 115.48406955 _cell_angle_beta 115.48406955 _cell_angle_gamma 49.12836673 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MgAg _chemical_formula_sum 'K2 Mg1 Ag1' _cell_volume 147.93734641 _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 4.39840587 0.00000000 2.46931258 1 K K1 1 8.01412997 -0.00000000 1.28299150 1 K K2 1 0.78268178 0.00000000 3.65563366 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgK2Mg
C2/m
12
monoclinic
2/m
2,361.31903
false
[CIF] data_BeV3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09811383 _cell_length_b 5.09811383 _cell_length_c 5.09811383 _cell_angle_alpha 153.09822775 _cell_angle_beta 64.10489592 _cell_angle_gamma 123.02065818 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV3 _chemical_formula_sum 'Be1 V3' _cell_volume 49.84375320 _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 0.12006361 1 V V1 1 -0.00000000 4.32097091 0.13605222 1 V V2 1 1.18588125 2.14130700 -0.93865857 1 V V3 1 -0.00000000 2.17966391 1.49314337 1 [/CIF]
BeV3
Imm2
44
orthorhombic
mm2
5,391.570972
false
[CIF] data_KCdFeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98713264 _cell_length_b 4.98713264 _cell_length_c 4.98713264 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCdFeAu _chemical_formula_sum 'K1 Cd1 Fe1 Au1' _cell_volume 87.70770757 _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 3.52643531 3.52643531 3.52643531 1 Cd Cd1 1 1.76321766 1.76321766 1.76321766 1 Fe Fe2 1 5.28965297 5.28965297 5.28965297 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCdFeK
F-43m
216
cubic
-43m
7,654.864287
false
[CIF] data_N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 1.87855830 _cell_length_b 1.87855830 _cell_length_c 5.70856021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N2 _chemical_formula_sum N2 _cell_volume 17.44643003 _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 N N0 1 -0.00000000 1.08458614 1.42714005 1 N N1 1 0.93927915 0.54229307 4.28142016 1 [/CIF]
N2
P6_3/mmc
194
hexagonal
6/mmm
2,666.295913
false
[CIF] data_TaGaAgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52835314 _cell_length_b 4.52835314 _cell_length_c 4.52835314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaAgPt _chemical_formula_sum 'Ta1 Ga1 Ag1 Pt1' _cell_volume 65.66075374 _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 3.20202921 3.20202921 3.20202921 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.80304381 4.80304382 4.80304382 1 Ta Ta3 1 1.60101460 1.60101460 1.60101461 1 [/CIF]
AgGaPtTa
F-43m
216
cubic
-43m
14,000.947296
false
[CIF] data_NaSrMnV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42940915 _cell_length_b 5.42940915 _cell_length_c 5.42940915 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrMnV _chemical_formula_sum 'Na1 Sr1 Mn1 V1' _cell_volume 113.17297031 _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 1.91958602 1.91958602 1.91958602 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.83917203 3.83917203 3.83917203 1 V V3 1 5.75875805 5.75875805 5.75875805 1 [/CIF]
MnNaSrV
F-43m
216
cubic
-43m
3,176.456029
false
[CIF] data_BaHoFe4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28908800 _cell_length_b 9.34999500 _cell_length_c 6.40844982 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.65020931 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHoFe4O7 _chemical_formula_sum 'Ba2 Ho2 Fe8 O14' _cell_volume 376.67941131 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 4.73165580 0.02395469 1.71329313 1 Ba Ba1 1 1.37288420 4.69895219 4.69249887 1 Ho Ho2 1 1.55494245 7.03677819 1.60569504 1 Ho Ho3 1 4.54959755 2.36178069 4.80009696 1 Fe Fe4 1 -0.02110838 3.44497761 1.71415791 1 Fe Fe5 1 6.12564838 8.11997511 4.69163409 1 Fe Fe6 1 1.61421981 1.17942707 3.19874505 1 Fe Fe7 1 4.49032019 5.85442457 3.20704695 1 Fe Fe8 1 1.44994304 1.13529509 0.04038211 1 Fe Fe9 1 4.65459696 5.81029259 6.36540989 1 Fe Fe10 1 2.96556171 3.34605466 1.39584129 1 Fe Fe11 1 3.13897829 8.02105216 5.00995071 1 O O12 1 1.43841587 9.26670524 1.60643171 1 O O13 1 4.66612413 4.59170774 4.79936029 1 O O14 1 1.45388094 4.68914404 1.65685170 1 O O15 1 4.65065906 0.01414654 4.74894030 1 O O16 1 3.34540860 2.12125207 2.90957478 1 O O17 1 2.75913140 6.79624957 3.49621722 1 O O18 1 5.96682580 2.16753454 0.31642050 1 O O19 1 0.13771420 6.84253204 6.08937150 1 O O20 1 2.61815162 2.58343167 5.99782632 1 O O21 1 3.48638838 7.25842917 0.40796568 1 O O22 1 0.10639413 2.56882698 3.43007101 1 O O23 1 5.99814587 7.24382448 2.97572099 1 O O24 1 4.69814011 4.57794455 1.62644981 1 O O25 1 1.40639989 9.25294205 4.77934219 1 [/CIF]
Ba2Fe8Ho2O14
P2_1
4
monoclinic
2
5,621.834771
false
[CIF] data_Sc3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22512752 _cell_length_b 6.22512752 _cell_length_c 15.10432344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Au _chemical_formula_sum 'Sc18 Au6' _cell_volume 506.90714616 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 11.32824258 1 Au Au1 1 0.00000000 0.00000000 3.77608086 1 Au Au2 1 -0.00000000 3.59407905 1.24460063 1 Au Au3 1 -0.00000000 3.59407905 6.30756109 1 Au Au4 1 3.11256376 1.79703953 13.85972281 1 Au Au5 1 3.11256376 1.79703953 8.79676235 1 Sc Sc6 1 4.61393227 2.66385504 11.32824258 1 Sc Sc7 1 -1.50136851 2.72726354 3.77608086 1 Sc Sc8 1 0.00000000 1.79449264 13.83483979 1 Sc Sc9 1 0.00000000 1.79449264 8.82164537 1 Sc Sc10 1 -1.55848755 4.49387226 13.83483979 1 Sc Sc11 1 -1.55848755 4.49387226 8.82164537 1 Sc Sc12 1 1.55407621 0.89724632 1.26948365 1 Sc Sc13 1 1.55407621 0.89724632 6.28267807 1 Sc Sc14 1 3.11256376 0.06340850 11.32824258 1 Sc Sc15 1 -0.00000000 5.32771007 3.77608086 1 Sc Sc16 1 1.61119526 2.66385504 11.32824258 1 Sc Sc17 1 1.50136851 2.72726354 3.77608086 1 Sc Sc18 1 1.55848755 4.49387226 13.83483979 1 Sc Sc19 1 1.55848755 4.49387226 8.82164537 1 Sc Sc20 1 4.67105132 0.89724632 1.26948365 1 Sc Sc21 1 4.67105132 0.89724632 6.28267807 1 Sc Sc22 1 3.11256376 3.59662594 1.26948365 1 Sc Sc23 1 3.11256376 3.59662594 6.28267807 1 [/CIF]
Au6Sc18
P6_3/mmc
194
hexagonal
6/mmm
6,522.186475
false
[CIF] data_CaScTaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99732800 _cell_length_b 4.99732800 _cell_length_c 4.99732800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScTaAu _chemical_formula_sum 'Ca1 Sc1 Ta1 Au1' _cell_volume 88.24671942 _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 5.30046678 5.30046678 5.30046678 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 3.53364452 3.53364452 3.53364452 1 Ta Ta3 1 1.76682226 1.76682226 1.76682226 1 [/CIF]
AuCaScTa
F-43m
216
cubic
-43m
8,711.30218
false
[CIF] data_ScSiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37819051 _cell_length_b 4.37819051 _cell_length_c 4.37819051 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiP _chemical_formula_sum 'Sc1 Si1 P1' _cell_volume 59.34292769 _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 4.64377230 4.64377230 4.64377230 1 Sc Sc1 1 1.54792410 1.54792410 1.54792410 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PScSi
F-43m
216
cubic
-43m
2,910.561826
false
[CIF] data_YErRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84316385 _cell_length_b 4.84316385 _cell_length_c 4.84316385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YErRh2 _chemical_formula_sum 'Y1 Er1 Rh2' _cell_volume 80.32902355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Er Er1 1 3.42463400 3.42463400 3.42463400 1 Rh Rh2 1 1.71231700 1.71231700 1.71231700 1 Rh Rh3 1 5.13695100 5.13695100 5.13695100 1 [/CIF]
ErRh2Y
Fm-3m
225
cubic
m-3m
9,549.835325
false
[CIF] data_SrLaRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23067082 _cell_length_b 5.23067082 _cell_length_c 5.23067082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaRhAu _chemical_formula_sum 'Sr1 La1 Rh1 Au1' _cell_volume 101.19456130 _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 5.54796422 5.54796422 5.54796422 1 La La1 1 3.69864281 3.69864281 3.69864281 1 Rh Rh2 1 1.84932141 1.84932141 1.84932140 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuLaRhSr
F-43m
216
cubic
-43m
8,637.85234
false
[CIF] data_Sr2PPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81973233 _cell_length_b 5.30456008 _cell_length_c 6.58687523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2PPb _chemical_formula_sum 'Sr2 P1 Pb1' _cell_volume 133.46326350 _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 Pb Pb1 1 1.90986617 2.65228004 3.29343762 1 Sr Sr2 1 0.00000000 0.00000000 3.29343762 1 Sr Sr3 1 1.90986617 2.65228004 0.00000000 1 [/CIF]
PPbSr2
Pmmm
47
orthorhombic
mmm
5,143.660394
false
[CIF] data_CaZrCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72739305 _cell_length_b 5.01132037 _cell_length_c 5.14314669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrCd2 _chemical_formula_sum 'Ca1 Zr1 Cd2' _cell_volume 96.06966362 _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 Cd Cd1 1 1.86369652 0.00000000 2.57157335 1 Cd Cd2 1 1.86369652 2.50566019 0.00000000 1 Zr Zr3 1 0.00000000 2.50566019 2.57157335 1 [/CIF]
CaCd2Zr
Pmmm
47
orthorhombic
mmm
6,155.510411
false
[CIF] data_BaLaB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04159491 _cell_length_b 5.04159491 _cell_length_c 3.50868512 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaB2 _chemical_formula_sum 'Ba1 La1 B2' _cell_volume 89.18263292 _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 2.52079745 0.00000000 1.75434256 1 B B1 1 0.00000000 2.52079745 1.75434256 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 2.52079745 2.52079745 0.00000000 1 [/CIF]
B2BaLa
P4/mmm
123
tetragonal
4/mmm
5,545.911434
false
[CIF] data_Tl2SiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44677100 _cell_length_b 3.44677100 _cell_length_c 8.74670520 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.66558664 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2SiCl _chemical_formula_sum 'Tl2 Si1 Cl1' _cell_volume 103.70028694 _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 4.37335260 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.35803864 0.00000000 2.18932192 1 Tl Tl3 1 2.35803864 0.00000000 6.55738328 1 [/CIF]
ClSiTl2
Cmmm
65
orthorhombic
mmm
7,562.959496
false
[CIF] data_K2SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72463265 _cell_length_b 3.72463265 _cell_length_c 10.24421285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnP _chemical_formula_sum 'K2 Sn1 P1' _cell_volume 142.11682100 _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 9.38760488 1 K K1 1 1.86231632 1.86231632 3.52154293 1 P P2 1 0.00000000 0.00000000 5.81629813 1 Sn Sn3 1 1.86231632 1.86231632 6.88508608 1 [/CIF]
K2PSn
P4mm
99
tetragonal
4mm
2,662.696849
false
[CIF] data_KInCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54970106 _cell_length_b 5.54970106 _cell_length_c 5.54970106 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInCl _chemical_formula_sum 'K1 In1 Cl1' _cell_volume 120.86311172 _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 In In1 1 3.92423125 3.92423125 3.92423125 1 K K2 1 5.88634688 5.88634688 5.88634688 1 [/CIF]
ClInK
F-43m
216
cubic
-43m
2,601.746026
false
[CIF] data_Sn2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92143295 _cell_length_b 3.92143295 _cell_length_c 6.65924843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.96425642 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2PSe _chemical_formula_sum 'Sn2 P1 Se1' _cell_volume 102.15848774 _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 3.94823030 1 Se Se1 1 2.67530529 0.00000000 1.40139595 1 Sn Sn2 1 0.00000000 0.00000000 0.36250365 1 Sn Sn3 1 2.67530529 0.00000000 4.27674275 1 [/CIF]
PSeSn2
Cmm2
35
orthorhombic
mm2
5,646.075079
false
[CIF] data_Zr3Co5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34516891 _cell_length_b 7.34516891 _cell_length_c 7.34516891 _cell_angle_alpha 96.95458061 _cell_angle_beta 96.95458061 _cell_angle_gamma 139.27370690 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Co5 _chemical_formula_sum 'Zr6 Co10' _cell_volume 242.39527724 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 7.15292076 0.62513256 0.00000000 1 Co Co1 1 0.62513256 2.58555174 -0.00000000 1 Co Co2 1 4.86923625 0.00000000 1.27794592 1 Co Co3 1 5.49436881 2.28368451 0.00000000 1 Co Co4 1 2.28368451 4.24410368 0.00000000 1 Co Co5 1 2.58555174 0.62513256 2.55589183 1 Co Co6 1 -0.62513256 2.58555174 2.55589183 1 Co Co7 1 -0.00000000 4.86923625 1.27794592 1 Co Co8 1 4.24410368 2.28368451 2.55589183 1 Co Co9 1 -2.28368451 4.24410368 2.55589183 1 Zr Zr10 1 3.07245637 1.79677987 -0.00000000 1 Zr Zr11 1 0.00000000 0.00000000 1.27794592 1 Zr Zr12 1 3.07245637 -1.79677987 2.55589183 1 Zr Zr13 1 1.79677987 6.66601612 -0.00000000 1 Zr Zr14 1 0.00000000 0.00000000 3.83383775 1 Zr Zr15 1 1.79677987 3.07245637 2.55589183 1 [/CIF]
Co10Zr6
I4/mcm
140
tetragonal
4/mmm
7,786.847564
false
[CIF] data_SrTaW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74768115 _cell_length_b 4.74768115 _cell_length_c 6.60644967 _cell_angle_alpha 97.08245291 _cell_angle_beta 97.08245291 _cell_angle_gamma 40.96394830 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaW2 _chemical_formula_sum 'Sr1 Ta1 W2' _cell_volume 96.77538305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 4.06405050 0.00000000 3.34411456 1 Ta Ta1 1 6.35126930 -0.00000000 0.97472331 1 W W2 1 7.98893161 -0.00000000 6.48323208 1 W W3 1 1.65964558 -0.00000000 5.57037197 1 [/CIF]
SrTaW2
Cm
8
monoclinic
m
10,917.181906
false
[CIF] data_YTiCuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59871206 _cell_length_b 4.59871206 _cell_length_c 4.59871206 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiCuRe _chemical_formula_sum 'Y1 Ti1 Cu1 Re1' _cell_volume 68.76914975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.87767072 4.87767072 4.87767072 1 Re Re1 1 3.25178048 3.25178048 3.25178048 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 1.62589024 1.62589024 1.62589024 1 [/CIF]
CuReTiY
F-43m
216
cubic
-43m
9,333.273372
false
[CIF] data_YBiMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05235379 _cell_length_b 5.05235379 _cell_length_c 5.05235379 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBiMo3 _chemical_formula_sum 'Y1 Bi1 Mo3' _cell_volume 128.96779154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 2.52617689 0.00000000 2.52617689 1 Mo Mo2 1 2.52617689 2.52617689 0.00000000 1 Mo Mo3 1 0.00000000 2.52617689 2.52617689 1 Bi Bi4 1 2.52617689 2.52617689 2.52617689 1 [/CIF]
BiMo3Y
Pm-3m
221
cubic
m-3m
7,542.09815
false
[CIF] data_SrZrTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04922929 _cell_length_b 5.04922929 _cell_length_c 5.04922929 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZrTa2 _chemical_formula_sum 'Sr1 Zr1 Ta2' _cell_volume 91.02491466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 3.57034427 3.57034427 3.57034427 1 Ta Ta2 1 1.78517214 1.78517214 1.78517214 1 Zr Zr3 1 5.35551641 5.35551641 5.35551641 1 [/CIF]
SrTa2Zr
F-43m
216
cubic
-43m
9,864.546423
false
[CIF] data_Ba2Ca3TlCu4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84791000 _cell_length_b 19.43609800 _cell_length_c 3.86164500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ca3TlCu4O11 _chemical_formula_sum 'Ba2 Ca3 Tl1 Cu4 O11' _cell_volume 288.80608045 _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 2.70449416 0.05146414 1 Ba Ba1 1 0.00000000 16.73160384 0.05146414 1 Ca Ca2 1 0.00000000 9.71804900 3.86135151 1 Ca Ca3 1 0.00000000 6.39865500 0.00873890 1 Ca Ca4 1 0.00000000 13.03744300 0.00873890 1 Tl Tl5 1 1.92395500 0.00000000 2.25639779 1 Cu Cu6 1 1.92395500 4.78376793 1.94593312 1 Cu Cu7 1 1.92395500 14.65233007 1.94593312 1 Cu Cu8 1 1.92395500 8.09451286 1.93178405 1 Cu Cu9 1 1.92395500 11.34158514 1.93178405 1 O O10 1 1.92395500 8.12308393 0.00055994 1 O O11 1 0.00000000 8.12798182 1.93132065 1 O O12 1 1.92395500 11.31301407 0.00055994 1 O O13 1 0.00000000 11.30811618 1.93132065 1 O O14 1 1.92395500 4.94477656 0.01826558 1 O O15 1 0.00000000 4.95805142 1.94566280 1 O O16 1 1.92395500 14.49132144 0.01826558 1 O O17 1 0.00000000 14.47804658 1.94566280 1 O O18 1 1.92395500 2.12069209 1.94948583 1 O O19 1 1.92395500 17.31540591 1.94948583 1 O O20 1 0.00000000 0.00000000 3.61026736 1 [/CIF]
Ba2Ca3Cu4O11Tl
Pmm2
25
orthorhombic
mm2
5,918.988204
false
[CIF] data_TiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96701548 _cell_length_b 2.81445852 _cell_length_c 4.64733498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGe _chemical_formula_sum 'Ti2 Ge2' _cell_volume 64.96722898 _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 Ge Ge0 1 3.72526161 1.40722926 3.15307641 1 Ge Ge1 1 1.24175387 1.40722926 1.49425857 1 Ti Ti2 1 3.72526161 0.00000000 0.81639336 1 Ti Ti3 1 1.24175387 0.00000000 3.83094162 1 [/CIF]
Ge2Ti2
Pmma
51
orthorhombic
mmm
6,160.231379
false
[CIF] data_Ir2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.00828113 _cell_length_b 10.00828113 _cell_length_c 4.32070235 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 163.29089370 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir2Pb _chemical_formula_sum 'Ir4 Pb2' _cell_volume 124.43153135 _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 Ir Ir0 1 1.45418618 -1.53291890 3.24052676 1 Ir Ir1 1 1.45418618 -9.09669695 3.24052676 1 Ir Ir2 1 1.45418618 9.09669695 1.08017559 1 Ir Ir3 1 1.45418618 1.53291890 1.08017559 1 Pb Pb4 1 1.45418618 3.44267770 3.24052676 1 Pb Pb5 1 1.45418618 -3.44267770 1.08017559 1 [/CIF]
Ir4Pb2
Cmcm
63
orthorhombic
mmm
15,790.714129
false
[CIF] data_PrVO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90395760 _cell_length_b 5.90395760 _cell_length_c 5.90395760 _cell_angle_alpha 56.21297836 _cell_angle_beta 56.21297836 _cell_angle_gamma 56.21297836 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrVO3 _chemical_formula_sum 'Pr2 V2 O6' _cell_volume 132.76287808 _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 O O0 1 -1.16187204 1.37503401 8.77369585 1 O O1 1 1.77175041 0.31869370 8.77369585 1 O O2 1 -0.60987836 -1.69372771 8.77369585 1 O O3 1 0.60987836 1.69372771 6.08815478 1 O O4 1 -1.77175041 -0.31869370 6.08815478 1 O O5 1 1.16187204 -1.37503401 6.08815478 1 Pr Pr6 1 -0.00000000 -0.00000000 12.95979353 1 Pr Pr7 1 -0.00000000 -0.00000000 1.90205710 1 V V8 1 0.00000000 0.00000000 9.77086470 1 V V9 1 0.00000000 0.00000000 5.09098593 1 [/CIF]
O6Pr2V2
R-3
148
trigonal
-3
5,999.808116
false
[CIF] data_PdCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90743534 _cell_length_b 7.90743534 _cell_length_c 6.49205914 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdCl3 _chemical_formula_sum 'Pd4 Cl12' _cell_volume 351.54781104 _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 Cl Cl0 1 -1.97685884 3.42401994 3.24602957 1 Cl Cl1 1 -1.97685884 3.42401994 0.00000000 1 Cl Cl2 1 1.97685884 3.42401994 3.24602957 1 Cl Cl3 1 3.95371767 0.00000000 3.24602957 1 Cl Cl4 1 3.95371767 0.00000000 0.00000000 1 Cl Cl5 1 1.97685884 3.42401994 0.00000000 1 Cl Cl6 1 2.43697842 5.97235007 4.86904436 1 Cl Cl7 1 1.51673925 0.87568981 1.62301479 1 Cl Cl8 1 -2.43697842 5.97235007 4.86904436 1 Cl Cl9 1 -0.00000000 1.75137963 4.86904436 1 Cl Cl10 1 3.95371767 5.09666026 1.62301479 1 Cl Cl11 1 6.39069609 0.87568981 1.62301479 1 Pd Pd12 1 0.00000000 0.00000000 3.24602957 1 Pd Pd13 1 0.00000000 0.00000000 0.00000000 1 Pd Pd14 1 3.95371767 2.28267996 4.86904436 1 Pd Pd15 1 -0.00000000 4.56535992 1.62301479 1 [/CIF]
Cl12Pd4
P6_3/mmc
194
hexagonal
6/mmm
4,020.253643
false
[CIF] data_Zr3FeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88592132 _cell_length_b 4.88592132 _cell_length_c 4.88592132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3FeSi _chemical_formula_sum 'Zr3 Fe1 Si1' _cell_volume 116.63782356 _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 Fe Fe1 1 2.44296066 2.44296066 2.44296066 1 Zr Zr2 1 0.00000000 2.44296066 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 2.44296066 1 Zr Zr4 1 2.44296066 0.00000000 0.00000000 1 [/CIF]
FeSiZr3
Pm-3m
221
cubic
m-3m
5,091.083693
false
[CIF] data_Mg2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91602026 _cell_length_b 2.91602026 _cell_length_c 7.46433934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2V _chemical_formula_sum 'Mg2 V1' _cell_volume 54.96713244 _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 1.45801013 0.84178254 2.38383194 1 Mg Mg1 1 0.00000000 1.68356508 5.08050740 1 V V2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2V
P-3m1
164
trigonal
-3m
3,007.418207
false
[CIF] data_Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02789746 _cell_length_b 4.02789746 _cell_length_c 4.02789746 _cell_angle_alpha 97.31830442 _cell_angle_beta 97.31830442 _cell_angle_gamma 138.17946206 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li _chemical_formula_sum Li2 _cell_volume 40.70453442 _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 0.00000000 0.00000000 0.00000000 1 Li Li1 1 -0.00000000 2.66057570 0.71878924 1 [/CIF]
Li2
I4_1/amd
141
tetragonal
4/mmm
566.315366
false
[CIF] data_MgNb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19551195 _cell_length_b 5.19551195 _cell_length_c 5.19551195 _cell_angle_alpha 135.68311888 _cell_angle_beta 135.68311888 _cell_angle_gamma 64.47062066 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNb2Ru _chemical_formula_sum 'Mg1 Nb2 Ru1' _cell_volume 67.50222961 _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 Nb Nb1 1 1.95958661 0.00000000 2.19734983 1 Nb Nb2 1 -0.00000000 1.95958661 2.19734983 1 Ru Ru3 1 0.00000000 0.00000000 4.39469966 1 [/CIF]
MgNb2Ru
I4/mmm
139
tetragonal
4/mmm
7,655.146141
false
[CIF] data_CoSbBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48150430 _cell_length_b 4.48150430 _cell_length_c 4.48150430 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSbBr _chemical_formula_sum 'Co1 Sb1 Br1' _cell_volume 63.64385159 _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 1.58445104 1.58445104 1.58445104 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 4.75335312 4.75335312 4.75335312 1 [/CIF]
BrCoSb
F-43m
216
cubic
-43m
6,799.271447
false
[CIF] data_YTlHgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03825925 _cell_length_b 5.03825925 _cell_length_c 5.03825925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTlHgPt _chemical_formula_sum 'Y1 Tl1 Hg1 Pt1' _cell_volume 90.43291593 _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 1.78129364 1.78129364 1.78129364 1 Pt Pt1 1 5.34388092 5.34388092 5.34388092 1 Tl Tl2 1 3.56258728 3.56258728 3.56258728 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgPtTlY
F-43m
216
cubic
-43m
12,650.816511
false
[CIF] data_CaBiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24108044 _cell_length_b 5.24108044 _cell_length_c 5.24108044 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBiSe2 _chemical_formula_sum 'Ca1 Bi1 Se2' _cell_volume 101.79992991 _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 3.70600352 3.70600352 3.70600352 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.85300176 1.85300176 1.85300176 1 Se Se3 1 5.55900528 5.55900528 5.55900528 1 [/CIF]
BiCaSe2
Fm-3m
225
cubic
m-3m
6,638.549796
false
[CIF] data_TlNiIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48019687 _cell_length_b 4.48019687 _cell_length_c 4.48019687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNiIrPd _chemical_formula_sum 'Tl1 Ni1 Ir1 Pd1' _cell_volume 63.58816580 _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 1.58398880 1.58398880 1.58398880 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.75196639 4.75196639 4.75196639 1 Tl Tl3 1 3.16797759 3.16797759 3.16797759 1 [/CIF]
IrNiPdTl
F-43m
216
cubic
-43m
14,668.571287
false
[CIF] data_AlRe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80003784 _cell_length_b 4.06651492 _cell_length_c 5.18404735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRe2Tc _chemical_formula_sum 'Al1 Re2 Tc1' _cell_volume 59.02761421 _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 Re Re1 1 1.40001892 2.03325746 1.25733387 1 Re Re2 1 1.40001892 2.03325746 3.92671348 1 Tc Tc3 1 0.00000000 0.00000000 2.59202368 1 [/CIF]
AlRe2Tc
Pmmm
47
orthorhombic
mmm
14,018.00691
false
[CIF] data_Ta2CoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20107361 _cell_length_b 3.20107361 _cell_length_c 6.12185965 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CoPd _chemical_formula_sum 'Ta2 Co1 Pd1' _cell_volume 62.72991381 _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 2.93986705 1 Pd Pd1 1 1.60053681 1.60053681 4.54275491 1 Ta Ta2 1 0.00000000 0.00000000 6.05850777 1 Ta Ta3 1 1.60053681 1.60053681 1.76351940 1 [/CIF]
CoPdTa2
P4mm
99
tetragonal
4mm
13,956.937519
false
[CIF] data_Ho2SbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04829128 _cell_length_b 5.04829128 _cell_length_c 5.04829128 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2SbOs _chemical_formula_sum 'Ho2 Sb1 Os1' _cell_volume 90.97419444 _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 Ho Ho0 1 1.78484050 1.78484050 1.78484050 1 Ho Ho1 1 5.35452150 5.35452150 5.35452150 1 Os Os2 1 3.56968100 3.56968100 3.56968100 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ho2OsSb
Fm-3m
225
cubic
m-3m
11,715.608687
false
[CIF] data_KScVTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94341134 _cell_length_b 4.94341134 _cell_length_c 4.94341134 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KScVTc _chemical_formula_sum 'K1 Sc1 V1 Tc1' _cell_volume 85.42111784 _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 Sc Sc1 1 3.49551968 3.49551968 3.49551968 1 Tc Tc2 1 1.74775984 1.74775984 1.74775984 1 V V3 1 5.24327952 5.24327952 5.24327952 1 [/CIF]
KScTcV
F-43m
216
cubic
-43m
4,546.923202
false
[CIF] data_HfCu2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23035784 _cell_length_b 3.74774033 _cell_length_c 6.13237076 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.18424268 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu2Pb _chemical_formula_sum 'Hf1 Cu2 Pb1' _cell_volume 74.04392093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.21794517 1.87387017 4.81682114 1 Cu Cu1 1 1.56497088 1.87387017 1.29920429 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 -0.22372089 0.00000000 3.05801271 1 [/CIF]
Cu2HfPb
P2/m
10
monoclinic
2/m
11,499.857557
false
[CIF] data_HfAgMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62883025 _cell_length_b 4.62883025 _cell_length_c 4.62883025 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAgMo2 _chemical_formula_sum 'Hf1 Ag1 Mo2' _cell_volume 70.12918067 _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 3.27307726 3.27307726 3.27307726 1 Hf Hf1 1 1.63653863 1.63653863 1.63653863 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 4.90961589 4.90961589 4.90961589 1 [/CIF]
AgHfMo2
F-43m
216
cubic
-43m
11,326.535506
false
[CIF] data_NiMoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42993916 _cell_length_b 4.42993916 _cell_length_c 4.42993916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMoPb _chemical_formula_sum 'Ni1 Mo1 Pb1' _cell_volume 61.47213363 _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 3.13244002 3.13244002 3.13244002 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 4.69866003 4.69866003 4.69866003 1 [/CIF]
MoNiPb
F-43m
216
cubic
-43m
9,774.700691
false
[CIF] data_MgVOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59775814 _cell_length_b 4.59775814 _cell_length_c 4.59775814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVOsPb _chemical_formula_sum 'Mg1 V1 Os1 Pb1' _cell_volume 68.72636407 _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 Os Os1 1 3.25110596 3.25110596 3.25110596 1 Pb Pb2 1 1.62555298 1.62555298 1.62555298 1 V V3 1 4.87665894 4.87665894 4.87665894 1 [/CIF]
MgOsPbV
F-43m
216
cubic
-43m
11,420.621544
false
[CIF] data_NaTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26932187 _cell_length_b 5.26932187 _cell_length_c 5.26932187 _cell_angle_alpha 136.44834036 _cell_angle_beta 136.44834036 _cell_angle_gamma 63.28795041 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTc2Sn _chemical_formula_sum 'Na1 Tc2 Sn1' _cell_volume 68.56638111 _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 Sn Sn1 1 0.00000000 0.00000000 4.48590290 1 Tc Tc2 1 -0.00000000 1.95479259 2.24295145 1 Tc Tc3 1 1.95479259 -0.00000000 2.24295145 1 [/CIF]
NaSnTc2
I4/mmm
139
tetragonal
4/mmm
8,222.298035
false
[CIF] data_TiBi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39295566 _cell_length_b 3.39295566 _cell_length_c 8.40481806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBi2Se _chemical_formula_sum 'Ti1 Bi2 Se1' _cell_volume 96.75751007 _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 1.69647783 1.69647783 7.98351563 1 Bi Bi1 1 0.00000000 0.00000000 2.36572616 1 Se Se2 1 1.69647783 1.69647783 4.80087553 1 Ti Ti3 1 0.00000000 0.00000000 5.86192775 1 [/CIF]
Bi2SeTi
P4mm
99
tetragonal
4mm
9,349.767802
false
[CIF] data_Na2TiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70366127 _cell_length_b 4.70366127 _cell_length_c 4.70366127 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TiTc _chemical_formula_sum 'Na2 Ti1 Tc1' _cell_volume 73.58564799 _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 4.98898617 4.98898617 4.98898617 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.66299539 1.66299539 1.66299539 1 Ti Ti3 1 3.32599078 3.32599078 3.32599078 1 [/CIF]
Na2TcTi
F-43m
216
cubic
-43m
4,349.672271
false
[CIF] data_Li2TiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63973268 _cell_length_b 5.63973268 _cell_length_c 5.63973268 _cell_angle_alpha 145.67346309 _cell_angle_beta 138.62725554 _cell_angle_gamma 54.81188684 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TiAs _chemical_formula_sum 'Li2 Ti1 As1' _cell_volume 66.40222051 _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 5.00677219 1 Li Li1 1 0.00000000 1.99224876 2.22212566 1 Li Li2 1 1.66426015 0.00000000 2.78464653 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsLi2Ti
Immm
71
orthorhombic
mmm
3,417.811839
false
[CIF] data_AgMoIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68139037 _cell_length_b 4.68139037 _cell_length_c 4.68139037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgMoIr3 _chemical_formula_sum 'Ag1 Mo1 Ir3' _cell_volume 102.59461646 _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 Ir Ir1 1 2.34069518 0.00000000 2.34069518 1 Ir Ir2 1 2.34069518 2.34069518 0.00000000 1 Ir Ir3 1 0.00000000 2.34069518 2.34069518 1 Ag Ag4 1 2.34069518 2.34069518 2.34069518 1 [/CIF]
AgIr3Mo
Pm-3m
221
cubic
m-3m
12,632.3997
false
[CIF] data_Zr2InAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49949846 _cell_length_b 5.49949846 _cell_length_c 5.50829054 _cell_angle_alpha 99.71568178 _cell_angle_beta 99.71568178 _cell_angle_gamma 33.74319500 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InAu _chemical_formula_sum 'Zr2 In1 Au1' _cell_volume 91.08868399 _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 4.77709407 0.00000000 2.71098116 1 In In1 1 -0.00000000 -0.00000000 0.00000000 1 Zr Zr2 1 1.89874537 0.00000000 4.06608494 1 Zr Zr3 1 7.65544277 -0.00000000 1.35587738 1 [/CIF]
AuInZr2
C2/m
12
monoclinic
2/m
9,009.818266
false
[CIF] data_Ta2CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14490008 _cell_length_b 3.14490008 _cell_length_c 6.29271484 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrTc _chemical_formula_sum 'Ta2 Cr1 Tc1' _cell_volume 62.23744471 _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 Ta Ta1 1 1.57245004 1.57245004 1.53835772 1 Ta Ta2 1 1.57245004 1.57245004 4.75435712 1 Tc Tc3 1 0.00000000 0.00000000 3.14635742 1 [/CIF]
CrTa2Tc
P4/mmm
123
tetragonal
4/mmm
13,681.856509
false
[CIF] data_PdRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86260609 _cell_length_b 3.75014670 _cell_length_c 5.73608959 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRu2Cl _chemical_formula_sum 'Pd1 Ru2 Cl1' _cell_volume 61.57802771 _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 Pd Pd1 1 1.43130305 0.00000000 2.86804480 1 Ru Ru2 1 0.00000000 1.87507335 4.20182742 1 Ru Ru3 1 0.00000000 1.87507335 1.53426217 1 [/CIF]
ClPdRu2
Pmmm
47
orthorhombic
mmm
9,276.80239
false
[CIF] data_NbMo2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08079612 _cell_length_b 5.08079612 _cell_length_c 5.08079612 _cell_angle_alpha 134.93993839 _cell_angle_beta 134.93993839 _cell_angle_gamma 65.62353598 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbMo2Ir _chemical_formula_sum 'Nb1 Mo2 Ir1' _cell_volume 64.73624847 _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 4.27018215 1 Mo Mo1 1 0.00000000 1.94679655 2.13509107 1 Mo Mo2 1 1.94679655 -0.00000000 2.13509107 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrMo2Nb
I4/mmm
139
tetragonal
4/mmm
12,236.562786
false
[CIF] data_V2SiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28004857 _cell_length_b 4.28004857 _cell_length_c 4.28004857 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2SiAs _chemical_formula_sum 'V2 Si1 As1' _cell_volume 55.44100514 _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 3.02645137 3.02645137 3.02645137 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.53967706 4.53967706 4.53967706 1 V V3 1 1.51322569 1.51322569 1.51322569 1 [/CIF]
AsSiV2
Fm-3m
225
cubic
m-3m
6,136.757704
false
[CIF] data_CaMg3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11805780 _cell_length_b 5.11805780 _cell_length_c 5.11805780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg3Mn _chemical_formula_sum 'Ca1 Mg3 Mn1' _cell_volume 134.06504511 _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 Mn Mn1 1 2.55902890 2.55902890 2.55902890 1 Mg Mg2 1 2.55902890 0.00000000 2.55902890 1 Mg Mg3 1 2.55902890 2.55902890 0.00000000 1 Mg Mg4 1 0.00000000 2.55902890 2.55902890 1 [/CIF]
CaMg3Mn
Pm-3m
221
cubic
m-3m
2,080.00572
false
[CIF] data_ScNbBiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90441716 _cell_length_b 4.90441716 _cell_length_c 4.90441716 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbBiAu _chemical_formula_sum 'Sc1 Nb1 Bi1 Au1' _cell_volume 83.41558723 _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 1.73397332 1.73397332 1.73397332 1 Bi Bi1 1 5.20191995 5.20191995 5.20191995 1 Nb Nb2 1 3.46794663 3.46794663 3.46794663 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBiNbSc
F-43m
216
cubic
-43m
10,825.512985
false
[CIF] data_Fe2AsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82067054 _cell_length_b 4.82067054 _cell_length_c 4.82067054 _cell_angle_alpha 134.52612529 _cell_angle_beta 134.52612529 _cell_angle_gamma 66.26739218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2AsPt _chemical_formula_sum 'Fe2 As1 Pt1' _cell_volume 56.05502252 _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 Fe Fe1 1 1.86319255 -0.00000000 2.01840850 1 Fe Fe2 1 -0.00000000 1.86319255 2.01840850 1 Pt Pt3 1 0.00000000 -0.00000000 4.03681700 1 [/CIF]
AsFe2Pt
I4/mmm
139
tetragonal
4/mmm
11,307.112669
false
[CIF] data_Sr2YTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.10551235 _cell_length_b 11.10551235 _cell_length_c 11.10551235 _cell_angle_alpha 22.04948869 _cell_angle_beta 22.04948869 _cell_angle_gamma 22.04948869 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YTe _chemical_formula_sum 'Sr2 Y1 Te1' _cell_volume 169.22976344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 7.55905330 1 Sr Sr1 1 -0.00000000 0.00000000 24.93507554 1 Te Te2 1 -0.00000000 -0.00000000 16.24706442 1 Y Y3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Sr2TeY
R-3m
166
trigonal
-3m
3,843.941367
false
[CIF] data_YAg2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54219848 _cell_length_b 3.54219848 _cell_length_c 7.21309112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAg2Sn _chemical_formula_sum 'Y1 Ag2 Sn1' _cell_volume 90.50388088 _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 1.77109924 1.77109924 0.20908869 1 Ag Ag1 1 0.00000000 0.00000000 1.69735568 1 Sn Sn2 1 1.77109924 1.77109924 3.38555030 1 Y Y3 1 0.00000000 0.00000000 5.52764202 1 [/CIF]
Ag2SnY
P4mm
99
tetragonal
4mm
7,767.63212
false
[CIF] data_CdNiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84024926 _cell_length_b 4.84024926 _cell_length_c 5.09708457 _cell_angle_alpha 98.13904448 _cell_angle_beta 98.13904448 _cell_angle_gamma 32.41555888 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNiW2 _chemical_formula_sum 'Cd1 Ni1 W2' _cell_volume 63.31334499 _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 4.32961910 0.00000000 2.62004313 1 Ni Ni1 1 1.85785914 -0.00000000 3.76406346 1 W W2 1 9.15655707 0.00000000 0.01535655 1 W W3 1 6.76811440 0.00000000 1.16260967 1 [/CIF]
CdNiW2
Cm
8
monoclinic
m
14,130.86838
false
[CIF] data_TaV2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75235356 _cell_length_b 2.75235356 _cell_length_c 8.55425772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.47611299 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaV2Ga _chemical_formula_sum 'Ta1 V2 Ga1' _cell_volume 61.46217087 _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 4.39310877 1 Ta Ta1 1 1.60852724 0.00000000 2.09006016 1 V V2 1 0.00000000 0.00000000 8.41597541 1 V V3 1 1.60852724 0.00000000 6.48649996 1 [/CIF]
GaTaV2
Cmm2
35
orthorhombic
mm2
9,525.037638
false
[CIF] data_PdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34356080 _cell_length_b 4.34356080 _cell_length_c 2.73553407 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRh2 _chemical_formula_sum 'Pd1 Rh2' _cell_volume 44.69557918 _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 Pd Pd0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 2.17178040 1.25387800 1.36776703 1 Rh Rh2 1 0.00000000 2.50775600 1.36776703 1 [/CIF]
PdRh2
P6/mmm
191
hexagonal
6/mmm
11,600.068352
false
[CIF] data_LiTePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76440122 _cell_length_b 4.76440122 _cell_length_c 4.76440122 _cell_angle_alpha 134.21045934 _cell_angle_beta 134.21045934 _cell_angle_gamma 66.75947401 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTePt _chemical_formula_sum 'Li1 Te1 Pt1' _cell_volume 54.67411555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 -0.00000000 7.93385176 1 Pt Pt1 1 0.00000000 -0.00000000 2.64106198 1 Te Te2 1 0.00000000 -0.00000000 5.33899614 1 [/CIF]
LiPtTe
I4mm
107
tetragonal
4mm
10,011.230805
false
[CIF] data_MgHg4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05082298 _cell_length_b 6.05082298 _cell_length_c 6.05082298 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHg4Se _chemical_formula_sum 'Mg1 Hg4 Se1' _cell_volume 156.64925894 _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 3.21102912 3.21102912 5.34612680 1 Hg Hg1 1 3.21102912 5.34612680 3.21102912 1 Hg Hg2 1 5.34612680 3.21102912 3.21102912 1 Hg Hg3 1 5.34612680 5.34612680 5.34612680 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Se Se5 1 2.13928898 2.13928898 2.13928898 1 [/CIF]
Hg4MgSe
F-43m
216
cubic
-43m
9,599.954078
false
[CIF] data_Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71510126 _cell_length_b 2.71510126 _cell_length_c 4.28527934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os _chemical_formula_sum Os2 _cell_volume 27.35784169 _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 Os Os0 1 0.00000000 1.56756444 1.07131983 1 Os Os1 1 1.35755063 0.78378222 3.21395951 1 [/CIF]
Os2
P6_3/mmc
194
hexagonal
6/mmm
23,092.782691
false
[CIF] data_HgPW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55886551 _cell_length_b 4.55886551 _cell_length_c 3.08163367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgPW2 _chemical_formula_sum 'Hg1 P1 W2' _cell_volume 64.04637758 _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 2.27943276 2.27943276 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 2.27943276 1.54081684 1 W W3 1 2.27943276 0.00000000 1.54081684 1 [/CIF]
HgPW2
P4/mmm
123
tetragonal
4/mmm
15,536.699581
false
[CIF] data_NaZn2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53732122 _cell_length_b 5.53732122 _cell_length_c 5.31973186 _cell_angle_alpha 109.17743510 _cell_angle_beta 109.17743510 _cell_angle_gamma 34.51983521 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn2Sn _chemical_formula_sum 'Na1 Zn2 Sn1' _cell_volume 86.79406094 _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 4.45231240 0.00000000 2.64474797 1 Sn Sn1 1 7.30360421 0.00000000 1.05659705 1 Zn Zn2 1 10.36162214 0.00000000 0.01656114 1 Zn Zn3 1 1.57744037 0.00000000 3.77473837 1 [/CIF]
NaSnZn2
Cm
8
monoclinic
m
5,212.684901
false
[CIF] data_TlFe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44782195 _cell_length_b 4.44782195 _cell_length_c 3.18016471 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.54247518 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlFe2Mo _chemical_formula_sum 'Tl1 Fe2 Mo1' _cell_volume 62.36924102 _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 1.46570653 -1.67256820 1.59008236 1 Fe Fe1 1 1.46570653 1.67256820 1.59008236 1 Mo Mo2 1 -0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.93141306 0.00000000 0.00000000 1 [/CIF]
Fe2MoTl
Cmmm
65
orthorhombic
mmm
10,970.109307
false
[CIF] data_Co4TcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89167509 _cell_length_b 4.89167509 _cell_length_c 4.89167509 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co4TcBi _chemical_formula_sum 'Co4 Tc1 Bi1' _cell_volume 82.76711403 _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 5.18840495 5.18840495 5.18840495 1 Co Co1 1 4.32694080 2.59093246 4.32694080 1 Co Co2 1 2.59093246 4.32694080 4.32694080 1 Co Co3 1 2.59093246 2.59093246 2.59093246 1 Co Co4 1 4.32694080 4.32694080 2.59093246 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiCo4Tc
F-43m
216
cubic
-43m
10,906.520403
false
[CIF] data_BaAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85159910 _cell_length_b 4.23009704 _cell_length_c 5.72086653 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.03781878 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAs2Au _chemical_formula_sum 'Ba1 As2 Au1' _cell_volume 117.38856776 _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 2.30046233 2.11504852 4.39033765 1 As As1 1 2.44751834 2.11504852 1.32959041 1 Au Au2 1 2.37399034 0.00000000 2.85996403 1 Ba Ba3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2AuBa
P2/m
10
monoclinic
2/m
6,848.435362
false
[CIF] data_LaTaGaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14589807 _cell_length_b 5.14589807 _cell_length_c 5.14589807 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaGaPb _chemical_formula_sum 'La1 Ta1 Ga1 Pb1' _cell_volume 96.35373195 _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 La La1 1 1.81934971 1.81934971 1.81934971 1 Pb Pb2 1 3.63869942 3.63869942 3.63869942 1 Ta Ta3 1 5.45804913 5.45804913 5.45804913 1 [/CIF]
GaLaPbTa
F-43m
216
cubic
-43m
10,284.712622
false
[CIF] data_Zr2VRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28023182 _cell_length_b 3.28023182 _cell_length_c 6.69037780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2VRh _chemical_formula_sum 'Zr2 V1 Rh1' _cell_volume 71.98793520 _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 0.00000000 0.00000000 3.34518890 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 1.64011591 1.64011591 1.67858087 1 Zr Zr3 1 1.64011591 1.64011591 5.01179693 1 [/CIF]
RhVZr2
P4/mmm
123
tetragonal
4/mmm
7,757.285771
false
[CIF] data_Ge2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78122626 _cell_length_b 3.78122626 _cell_length_c 5.73117461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2PSe _chemical_formula_sum 'Ge2 P1 Se1' _cell_volume 81.94245492 _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 5.27710522 1 Ge Ge1 1 1.89061313 1.89061313 2.22053604 1 P P2 1 0.00000000 0.00000000 1.99464798 1 Se Se3 1 1.89061313 1.89061313 4.83564728 1 [/CIF]
Ge2PSe
P4mm
99
tetragonal
4mm
5,171.829701
false
[CIF] data_NaBe4Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87923390 _cell_length_b 4.87923390 _cell_length_c 4.87923390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBe4Cl _chemical_formula_sum 'Na1 Be4 Cl1' _cell_volume 82.13720422 _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 2.54501491 4.35526385 2.54501491 1 Be Be1 1 4.35526385 2.54501491 2.54501491 1 Be Be2 1 4.35526385 4.35526385 4.35526385 1 Be Be3 1 2.54501491 2.54501491 4.35526385 1 Cl Cl4 1 1.72506969 1.72506969 1.72506969 1 Na Na5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4ClNa
F-43m
216
cubic
-43m
1,910.301479
false
[CIF] data_Be2VNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44303501 _cell_length_b 3.62531838 _cell_length_c 4.68570697 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.08976710 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VNi _chemical_formula_sum 'Be2 V1 Ni1' _cell_volume 40.25175990 _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 2.01117225 1.81265919 0.07687550 1 Be Be1 1 1.96514070 0.00000000 1.14640445 1 Ni Ni2 1 0.78077908 1.81265919 2.08426542 1 V V3 1 -0.36054982 0.00000000 3.50956442 1 [/CIF]
Be2NiV
Pm
6
monoclinic
m
5,266.432962
false
[CIF] data_SmBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53333875 _cell_length_b 4.53333875 _cell_length_c 4.53333875 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBi _chemical_formula_sum 'Sm1 Bi1' _cell_volume 65.87786551 _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 3.20555457 3.20555457 3.20555457 1 Sm Sm1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiSm
Fm-3m
225
cubic
m-3m
9,057.651881
false
[CIF] data_PmAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60475436 _cell_length_b 3.60475436 _cell_length_c 4.43928500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmAu _chemical_formula_sum 'Pm1 Au1' _cell_volume 49.95684594 _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 0.00000002 2.08120589 2.21964250 1 Pm Pm1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuPm
P-6m2
187
hexagonal
-6m2
11,366.840255
false
[CIF] data_TiRe2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01789919 _cell_length_b 5.01789919 _cell_length_c 5.01789919 _cell_angle_alpha 134.49855338 _cell_angle_beta 134.49855338 _cell_angle_gamma 66.31034074 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2Au _chemical_formula_sum 'Ti1 Re2 Au1' _cell_volume 63.27763262 _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 4.20094749 1 Re Re1 1 0.00000000 1.94053504 2.10047374 1 Re Re2 1 1.94053504 0.00000000 2.10047375 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuRe2Ti
I4/mmm
139
tetragonal
4/mmm
16,197.883196
false
[CIF] data_MnNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18675508 _cell_length_b 4.18675508 _cell_length_c 4.18675508 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNiSb _chemical_formula_sum 'Mn1 Ni1 Sb1' _cell_volume 51.89406253 _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 Ni Ni1 1 1.48024146 1.48024146 1.48024146 1 Sb Sb2 1 4.44072437 4.44072437 4.44072437 1 [/CIF]
MnNiSb
F-43m
216
cubic
-43m
7,532.204482
false
[CIF] data_VSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80551698 _cell_length_b 3.80551698 _cell_length_c 3.80551698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSeO3 _chemical_formula_sum 'V1 Se1 O3' _cell_volume 55.11134272 _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 1.90275849 0.00000000 1 O O1 1 0.00000000 0.00000000 1.90275849 1 O O2 1 1.90275849 0.00000000 0.00000000 1 Se Se3 1 1.90275849 1.90275849 1.90275849 1 V V4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3SeV
Pm-3m
221
cubic
m-3m
5,360.228715
false
[CIF] data_BaHfMgZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38882417 _cell_length_b 5.38882417 _cell_length_c 5.38882417 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfMgZr _chemical_formula_sum 'Ba1 Hf1 Mg1 Zr1' _cell_volume 110.65398051 _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 5.71571117 5.71571117 5.71571116 1 Hf Hf1 1 3.81047411 3.81047411 3.81047411 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.90523706 1.90523706 1.90523706 1 [/CIF]
BaHfMgZr
F-43m
216
cubic
-43m
6,473.033152
false
[CIF] data_VTe4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15748671 _cell_length_b 6.15748671 _cell_length_c 6.15748671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTe4Se _chemical_formula_sum 'V1 Te4 Se1' _cell_volume 165.08037711 _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 Se Se0 1 2.17700030 2.17700030 2.17700030 1 Te Te1 1 3.26491583 3.26491583 5.44308539 1 Te Te2 1 3.26491583 5.44308539 3.26491583 1 Te Te3 1 5.44308539 3.26491583 3.26491583 1 Te Te4 1 5.44308539 5.44308539 5.44308539 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SeTe4V
F-43m
216
cubic
-43m
6,440.775541
false
[CIF] data_TiAlCuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29615501 _cell_length_b 4.29615501 _cell_length_c 4.29615501 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlCuRu _chemical_formula_sum 'Ti1 Al1 Cu1 Ru1' _cell_volume 56.06926066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 1.51892017 1.51892017 1.51892017 1 Ru Ru1 1 4.55676051 4.55676051 4.55676051 1 Cu Cu2 1 3.03784034 3.03784034 3.03784034 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlCuRuTi
F-43m
216
cubic
-43m
7,091.946937
false
[CIF] data_ZrCrNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95998900 _cell_length_b 5.95998900 _cell_length_c 5.95998900 _cell_angle_alpha 152.60697322 _cell_angle_beta 152.60697322 _cell_angle_gamma 39.12757628 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCrNi _chemical_formula_sum 'Zr1 Cr1 Ni1' _cell_volume 44.73607209 _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 10.98589118 1 Ni Ni1 1 0.00000000 -0.00000000 3.98293080 1 Zr Zr2 1 0.00000000 0.00000000 7.49483598 1 [/CIF]
CrNiZr
I4mm
107
tetragonal
4mm
7,494.740579
false
[CIF] data_Mg3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96886802 _cell_length_b 4.75959995 _cell_length_c 5.67929076 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.30582726 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Mn _chemical_formula_sum 'Mg3 Mn1' _cell_volume 78.95720624 _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 1.97229465 2.37979998 1.45668438 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 -0.01946470 2.37979998 4.13098151 1 Mn Mn3 1 0.97641498 0.00000000 2.79383295 1 [/CIF]
Mg3Mn
P2/m
10
monoclinic
2/m
2,688.861298
false
[CIF] data_BaSrCdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89099867 _cell_length_b 5.89099867 _cell_length_c 5.89099867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrCdIn _chemical_formula_sum 'Ba1 Sr1 Cd1 In1' _cell_volume 144.56121077 _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 2.08278256 2.08278255 2.08278256 1 Cd Cd1 1 6.24834767 6.24834767 6.24834767 1 In In2 1 4.16556511 4.16556511 4.16556511 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCdInSr
F-43m
216
cubic
-43m
5,194.034478
false
[CIF] data_Sr2VB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25198746 _cell_length_b 5.25198746 _cell_length_c 5.25198746 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VB _chemical_formula_sum 'Sr2 V1 B1' _cell_volume 102.43680972 _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 Sr Sr1 1 5.57057392 5.57057392 5.57057393 1 Sr Sr2 1 1.85685798 1.85685798 1.85685798 1 V V3 1 3.71371595 3.71371595 3.71371595 1 [/CIF]
BSr2V
Fm-3m
225
cubic
m-3m
3,841.737221
false
[CIF] data_CuBPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85081474 _cell_length_b 4.85081474 _cell_length_c 4.85081474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBPb2 _chemical_formula_sum 'Cu1 B1 Pb2' _cell_volume 80.71031997 _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 Cu Cu1 1 3.43004400 3.43004400 3.43004400 1 Pb Pb2 1 5.14506600 5.14506600 5.14506600 1 Pb Pb3 1 1.71502200 1.71502200 1.71502200 1 [/CIF]
BCuPb2
Fm-3m
225
cubic
m-3m
10,055.716454
false
[CIF] data_Na2ScSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09920096 _cell_length_b 4.09920096 _cell_length_c 5.26188281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ScSe _chemical_formula_sum 'Na2 Sc1 Se1' _cell_volume 88.41777687 _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 2.04960048 0.00000000 2.63094141 1 Na Na1 1 0.00000000 2.04960048 2.63094141 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 2.04960048 2.04960048 0.00000000 1 [/CIF]
Na2ScSe
P4/mmm
123
tetragonal
4/mmm
3,190.738819
false