Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_CaCoNiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37260549 _cell_length_b 4.37260549 _cell_length_c 4.37260549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoNiW _chemical_formula_sum 'Ca1 Co1 Ni1 W1' _cell_volume 59.11611535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09189899 3.09189899 3.09189899 1 Ni Ni2 1 1.54594949 1.54594950 1.54594949 1 W W3 1 4.63784848 4.63784848 4.63784848 1 [/CIF]
CaCoNiW
F-43m
216
cubic
-43m
9,593.799248
false
[CIF] data_Ba4Cl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.09663938 _cell_length_b 10.09663938 _cell_length_c 7.65005190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Cl6O _chemical_formula_sum 'Ba8 Cl12 O2' _cell_volume 675.38078851 _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 -0.00000000 3.41670651 7.61431912 1 Ba Ba1 1 -2.08936506 7.03559294 7.61431912 1 Ba Ba2 1 2.08936506 7.03559294 7.61431912 1 Ba Ba3 1 -0.00000000 5.82929746 3.29905107 1 Ba Ba4 1 2.95895463 1.70835325 3.78929317 1 Ba Ba5 1 7.13768475 1.70835325 3.78929317 1 Ba Ba6 1 5.04831969 5.32723969 3.78929317 1 Ba Ba7 1 5.04831969 2.91464873 7.12407702 1 Cl Cl8 1 5.04831969 0.53451874 1.61536844 1 Cl Cl9 1 2.98706665 4.10471373 1.61536844 1 Cl Cl10 1 7.10957272 4.10471373 1.61536844 1 Cl Cl11 1 0.00000000 2.53584285 2.99990466 1 Cl Cl12 1 -2.85221536 7.47602477 2.99990466 1 Cl Cl13 1 2.85221536 7.47602477 2.99990466 1 Cl Cl14 1 -2.06125303 4.63923247 5.44039439 1 Cl Cl15 1 2.06125303 4.63923247 5.44039439 1 Cl Cl16 1 0.00000000 8.20942745 5.44039439 1 Cl Cl17 1 2.19610433 1.26792143 6.82493061 1 Cl Cl18 1 7.90053505 1.26792143 6.82493061 1 Cl Cl19 1 5.04831969 6.20810334 6.82493061 1 O O20 1 -0.00000000 5.82929746 0.74936045 1 O O21 1 5.04831969 2.91464873 4.57438640 1 [/CIF]
Ba8Cl12O2
P6_3mc
186
hexagonal
6mm
3,825.82498
false
[CIF] data_Re2BiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63087733 _cell_length_b 4.87922083 _cell_length_c 4.85932781 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.41581146 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2BiAu _chemical_formula_sum 'Re2 Bi1 Au1' _cell_volume 86.01062266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Bi Bi1 1 1.71302500 0.00000000 2.42750451 1 Re Re2 1 2.44701577 2.43961042 4.06459073 1 Re Re3 1 0.97903422 2.43961042 0.79041829 1 [/CIF]
AuBiRe2
P2/m
10
monoclinic
2/m
15,027.199629
false
[CIF] data_TaCo2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86677798 _cell_length_b 3.43717896 _cell_length_c 5.44933611 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCo2Ge _chemical_formula_sum 'Ta1 Co2 Ge1' _cell_volume 53.69573608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43338899 1.71858948 4.11049504 1 Co Co1 1 1.43338899 1.71858948 1.33884107 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 2.72466805 1 [/CIF]
Co2GeTa
Pmmm
47
orthorhombic
mmm
11,487.212427
false
[CIF] data_CuP(HO)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58353011 _cell_length_b 7.29953891 _cell_length_c 8.79509659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP(HO)5 _chemical_formula_sum 'Cu4 P4 H20 O20' _cell_volume 422.66361912 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.78917339 0.23247455 0.86043512 1 Cu Cu1 1 4.79435672 3.88224400 3.53711318 1 Cu Cu2 1 1.50259167 7.06706436 5.25798341 1 Cu Cu3 1 5.08093844 3.41729491 7.93466147 1 H H4 1 1.19786119 2.70232872 0.35008574 1 H H5 1 5.79894443 1.34152919 0.50235736 1 H H6 1 5.66755046 5.87213145 1.01439443 1 H H7 1 2.91656217 4.72223355 1.51054174 1 H H8 1 3.16611022 3.20450298 1.35342429 1 H H9 1 3.41741989 6.85427244 3.04412400 1 H H10 1 3.66696794 1.07246410 2.88700655 1 H H11 1 0.91597965 2.22236199 3.38315387 1 H H12 1 0.78458568 4.99129864 3.89519094 1 H H13 1 5.38566892 6.35209818 4.04746255 1 H H14 1 2.09390387 4.59721019 4.74763404 1 H H15 1 4.07635074 5.95800972 4.89990565 1 H H16 1 4.20774470 1.42740746 5.41194272 1 H H17 1 0.37520289 2.57730536 5.90809004 1 H H18 1 0.12565484 4.09503593 5.75097259 1 H H19 1 6.45787527 0.44526647 7.44167230 1 H H20 1 6.20832722 6.22707481 7.28455485 1 H H21 1 2.37578541 5.07717692 7.78070216 1 H H22 1 2.50717937 2.30824027 8.29273923 1 H H23 1 4.48962624 0.94744073 8.44501085 1 O O24 1 0.06293038 3.84115110 0.23407235 1 O O25 1 2.02873831 2.12543003 0.37431245 1 O O26 1 1.47887904 5.66735668 1.27946184 1 O O27 1 3.63920961 4.04319599 1.57090909 1 O O28 1 0.08964339 0.75700934 1.66600554 1 O O29 1 6.49388672 4.40677879 2.73154275 1 O O30 1 2.94432050 0.39342653 2.82663921 1 O O31 1 5.10465107 2.01758723 3.11808646 1 O O32 1 4.55479180 5.77519948 4.02323584 1 O O33 1 6.52059973 0.19138165 4.16347595 1 O O34 1 3.22883467 3.45838781 4.63162064 1 O O35 1 1.26302675 5.17410888 4.77186075 1 O O36 1 1.81288601 1.63218223 5.67701013 1 O O37 1 6.23608556 3.25634292 5.96845738 1 O O38 1 3.20212167 6.54252957 6.06355384 1 O O39 1 3.38140844 2.89276012 7.12909105 1 O O40 1 0.34744455 6.90611238 7.22418750 1 O O41 1 4.77064410 5.28195168 7.51563475 1 O O42 1 5.32050336 1.52433943 8.42078414 1 O O43 1 3.35469544 7.10815726 8.56102424 1 P P44 1 0.10686314 4.96201516 1.29789663 1 P P45 1 6.47666697 1.31224570 3.09965167 1 P P46 1 3.18490192 2.33752375 5.69544492 1 P P47 1 3.39862819 5.98729321 7.49719996 1 [/CIF]
Cu4H20O20P4
P2_12_12_1
19
orthorhombic
222
2,821.728735
true
[CIF] data_InHg2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66655509 _cell_length_b 3.66655509 _cell_length_c 7.23122290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHg2Ge _chemical_formula_sum 'In1 Hg2 Ge1' _cell_volume 97.21385784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 1.83327755 1.83327755 1.67316166 1 Hg Hg2 1 1.83327755 1.83327755 5.55806124 1 In In3 1 0.00000000 0.00000000 3.61561145 1 [/CIF]
GeHg2In
P4/mmm
123
tetragonal
4/mmm
10,054.702249
false
[CIF] data_KCaYTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33606175 _cell_length_b 5.33606175 _cell_length_c 5.33606175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaYTc _chemical_formula_sum 'K1 Ca1 Y1 Tc1' _cell_volume 107.43543406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88658273 1.88658272 1.88658272 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 3.77316545 3.77316545 3.77316545 1 Y Y3 1 5.65974818 5.65974818 5.65974817 1 [/CIF]
CaKTcY
F-43m
216
cubic
-43m
4,126.614179
false
[CIF] data_Re2AsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44812429 _cell_length_b 4.44812429 _cell_length_c 4.44812429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2AsAu _chemical_formula_sum 'Re2 As1 Au1' _cell_volume 62.23228453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 3.14529885 3.14529885 3.14529885 1 Re Re2 1 1.57264943 1.57264942 1.57264943 1 Re Re3 1 4.71794828 4.71794828 4.71794828 1 [/CIF]
AsAuRe2
Fm-3m
225
cubic
m-3m
17,191.8632
false
[CIF] data_Tl2BPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38872837 _cell_length_b 3.38872837 _cell_length_c 6.74965978 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2BPt _chemical_formula_sum 'Tl2 B1 Pt1' _cell_volume 77.50958286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 3.37482989 1 Tl Tl2 1 1.69436418 1.69436418 5.13635158 1 Tl Tl3 1 1.69436418 1.69436418 1.61330820 1 [/CIF]
BPtTl2
P4/mmm
123
tetragonal
4/mmm
13,168.302059
false
[CIF] data_NaLaMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84197391 _cell_length_b 4.84197391 _cell_length_c 4.84197391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaMo3 _chemical_formula_sum 'Na1 La1 Mo3' _cell_volume 113.51868066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 2.42098696 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 2.42098696 1 Mo Mo3 1 2.42098696 0.00000000 0.00000000 1 La La4 1 2.42098696 2.42098696 2.42098696 1 [/CIF]
LaMo3Na
Pm-3m
221
cubic
m-3m
6,579.263886
false
[CIF] data_CaScAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66193013 _cell_length_b 5.66193013 _cell_length_c 5.66193013 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScAg4 _chemical_formula_sum 'Ca1 Sc1 Ag4' _cell_volume 128.34487151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.00387391 3.00387391 5.00330447 1 Ag Ag1 1 3.00387391 5.00330447 3.00387391 1 Ag Ag2 1 5.00330447 3.00387391 3.00387391 1 Ag Ag3 1 5.00330447 5.00330447 5.00330447 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Sc Sc5 1 2.00179459 2.00179459 2.00179459 1 [/CIF]
Ag4CaSc
F-43m
216
cubic
-43m
6,682.616636
false
[CIF] data_HfTiCuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47412300 _cell_length_b 4.47412300 _cell_length_c 4.47412300 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiCuPt _chemical_formula_sum 'Hf1 Ti1 Cu1 Pt1' _cell_volume 63.32989366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.16368271 3.16368271 3.16368271 1 Hf Hf1 1 4.74552406 4.74552406 4.74552407 1 Pt Pt2 1 1.58184135 1.58184135 1.58184136 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuHfPtTi
F-43m
216
cubic
-43m
12,716.583177
false
[CIF] data_Al2VIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31459910 _cell_length_b 4.31459910 _cell_length_c 4.31459910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VIr _chemical_formula_sum 'Al2 V1 Ir1' _cell_volume 56.79450878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.52544114 1.52544114 1.52544114 1 Al Al1 1 4.57632342 4.57632342 4.57632342 1 Ir Ir2 1 3.05088228 3.05088228 3.05088228 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2IrV
Fm-3m
225
cubic
m-3m
8,687.183387
false
[CIF] data_LiTlCoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41761642 _cell_length_b 4.41761642 _cell_length_c 4.41761642 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTlCoPt _chemical_formula_sum 'Li1 Tl1 Co1 Pt1' _cell_volume 60.96056927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12372653 3.12372653 3.12372653 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.68558979 4.68558980 4.68558980 1 Tl Tl3 1 1.56186327 1.56186326 1.56186327 1 [/CIF]
CoLiPtTl
F-43m
216
cubic
-43m
12,675.697439
false
[CIF] data_TcNiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72369652 _cell_length_b 4.72369652 _cell_length_c 4.72369652 _cell_angle_alpha 121.87641411 _cell_angle_beta 121.87641411 _cell_angle_gamma 86.77956410 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiTe2 _chemical_formula_sum 'Tc1 Ni1 Te2' _cell_volume 72.29191318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 3.43269700 1 Te Te2 1 0.00000000 2.29454790 1.71634850 1 Te Te3 1 2.29454790 0.00000000 1.71634850 1 [/CIF]
NiTcTe2
I4/mmm
139
tetragonal
4/mmm
9,481.971528
false
[CIF] data_SrCr2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46066180 _cell_length_b 5.46066180 _cell_length_c 5.46066180 _cell_angle_alpha 131.69583389 _cell_angle_beta 131.69583389 _cell_angle_gamma 70.70985050 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCr2Se _chemical_formula_sum 'Sr1 Cr2 Se1' _cell_volume 88.93048054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 2.23428480 -0.00000000 2.22681219 1 Se Se2 1 0.00000000 0.00000000 4.45362438 1 Sr Sr3 1 0.00000000 2.23428480 2.22681219 1 [/CIF]
Cr2SeSr
I-4m2
119
tetragonal
-42m
5,052.212759
false
[CIF] data_LaTlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77371994 _cell_length_b 6.77371994 _cell_length_c 6.77371994 _cell_angle_alpha 148.11773685 _cell_angle_beta 148.11773685 _cell_angle_gamma 45.71159246 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTlCd _chemical_formula_sum 'La1 Tl1 Cd1' _cell_volume 86.41476658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 -0.00000000 0.00000000 0.11276175 1 La La1 1 -0.00000000 0.00000000 4.20240733 1 Tl Tl2 1 0.00000000 -0.00000000 8.16859818 1 [/CIF]
CdLaTl
I4mm
107
tetragonal
4mm
8,756.689403
false
[CIF] data_SrLaSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98039784 _cell_length_b 7.98039784 _cell_length_c 7.98039784 _cell_angle_alpha 152.13533541 _cell_angle_beta 152.13533541 _cell_angle_gamma 39.81570065 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaSc _chemical_formula_sum 'Sr1 La1 Sc1' _cell_volume 110.81502250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.68275459 1 Sc Sc1 1 0.00000000 -0.00000000 5.16525363 1 Sr Sr2 1 0.00000000 0.00000000 10.16599614 1 [/CIF]
LaScSr
I4mm
107
tetragonal
4mm
4,068.089601
false
[CIF] data_Sc2AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72833156 _cell_length_b 4.72833156 _cell_length_c 4.72833156 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlP _chemical_formula_sum 'Sc2 Al1 P1' _cell_volume 74.74958225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 3.34343531 3.34343531 3.34343531 1 Sc Sc2 1 1.67171765 1.67171765 1.67171765 1 Sc Sc3 1 5.01515296 5.01515296 5.01515296 1 [/CIF]
AlPSc2
Fm-3m
225
cubic
m-3m
3,284.822867
false
[CIF] data_YRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61003241 _cell_length_b 4.61003241 _cell_length_c 4.61003241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRe2W _chemical_formula_sum 'Y1 Re2 W1' _cell_volume 69.27825478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.62989259 1.62989259 1.62989259 1 Re Re1 1 4.88967777 4.88967777 4.88967777 1 W W2 1 3.25978518 3.25978518 3.25978518 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re2WY
Fm-3m
225
cubic
m-3m
15,463.916327
false
[CIF] data_Te2SeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71009434 _cell_length_b 3.71009434 _cell_length_c 8.10376291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2SeBr _chemical_formula_sum 'Te2 Se1 Br1' _cell_volume 111.54667580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.85504717 1.85504717 3.92487126 1 Se Se1 1 0.00000000 0.00000000 6.54028124 1 Te Te2 1 1.85504717 1.85504717 7.74685609 1 Te Te3 1 0.00000000 0.00000000 2.04739868 1 [/CIF]
BrSeTe2
P4mm
99
tetragonal
4mm
6,163.961796
false
[CIF] data_BeAl2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04514603 _cell_length_b 3.04514603 _cell_length_c 5.58657736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAl2Ir _chemical_formula_sum 'Be1 Al2 Ir1' _cell_volume 51.80385334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.52257302 1.52257302 4.26822443 1 Al Al1 1 1.52257302 1.52257302 1.31835293 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.00000000 0.00000000 2.79328868 1 [/CIF]
Al2BeIr
P4/mmm
123
tetragonal
4/mmm
8,180.02308
false
[CIF] data_HfTaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65331187 _cell_length_b 4.65331187 _cell_length_c 4.65331187 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaAl2 _chemical_formula_sum 'Hf1 Ta1 Al2' _cell_volume 71.24780416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 4.93558257 4.93558257 4.93558257 1 Hf Hf2 1 3.29038838 3.29038838 3.29038838 1 Ta Ta3 1 1.64519419 1.64519419 1.64519419 1 [/CIF]
Al2HfTa
F-43m
216
cubic
-43m
9,634.941704
false
[CIF] data_TaTi2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30904297 _cell_length_b 4.30904297 _cell_length_c 3.51918720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Ge _chemical_formula_sum 'Ta1 Ti2 Ge1' _cell_volume 65.34374469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 2.15452149 2.15452149 0.00000000 1 Ti Ti2 1 2.15452149 0.00000000 1.75959360 1 Ti Ti3 1 0.00000000 2.15452149 1.75959360 1 [/CIF]
GeTaTi2
P4/mmm
123
tetragonal
4/mmm
8,877.094989
false
[CIF] data_Y2VTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94894721 _cell_length_b 5.94894721 _cell_length_c 5.94894721 _cell_angle_alpha 136.90399938 _cell_angle_beta 136.90399938 _cell_angle_gamma 62.58579135 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2VTe _chemical_formula_sum 'Y2 V1 Te1' _cell_volume 97.07337254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18493271 2.54175683 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 2.18493271 -0.00000000 2.54175683 1 Y Y3 1 0.00000000 -0.00000000 5.08351365 1 [/CIF]
TeVY2
I-4m2
119
tetragonal
-42m
6,095.78502
false
[CIF] data_Y2ZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40567576 _cell_length_b 3.90985236 _cell_length_c 6.82211299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZnGe _chemical_formula_sum 'Y2 Zn1 Ge1' _cell_volume 90.84113768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41105649 1 Y Y1 1 1.70283788 1.95492618 5.09000941 1 Y Y2 1 1.70283788 1.95492618 1.73210358 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeY2Zn
Pmmm
47
orthorhombic
mmm
5,773.275079
false
[CIF] data_CaTiTlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42010335 _cell_length_b 5.42010335 _cell_length_c 5.42010335 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiTlBi _chemical_formula_sum 'Ca1 Ti1 Tl1 Bi1' _cell_volume 112.59204418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.83259183 3.83259183 3.83259183 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 5.74888775 5.74888775 5.74888775 1 Tl Tl3 1 1.91629592 1.91629592 1.91629592 1 [/CIF]
BiCaTiTl
F-43m
216
cubic
-43m
7,393.441401
false
[CIF] data_SrAlSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16748714 _cell_length_b 5.16748714 _cell_length_c 5.16748714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlSe2 _chemical_formula_sum 'Sr1 Al1 Se2' _cell_volume 97.57155272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 5.48094780 5.48094780 5.48094780 1 Se Se2 1 1.82698260 1.82698260 1.82698260 1 Sr Sr3 1 3.65396520 3.65396520 3.65396520 1 [/CIF]
AlSe2Sr
Fm-3m
225
cubic
m-3m
4,637.956953
false
[CIF] data_NbSbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69168100 _cell_length_b 11.99438500 _cell_length_c 5.07846500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbO4 _chemical_formula_sum 'Nb4 Sb4 O16' _cell_volume 346.69773141 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.76760856 2.99859625 3.80884875 1 Nb Nb1 1 2.07823194 8.99578875 3.80884875 1 Nb Nb2 1 4.92407244 8.99578875 1.26961625 1 Nb Nb3 1 3.61344906 2.99859625 1.26961625 1 Sb Sb4 1 4.26876075 0.00000000 4.11568453 1 Sb Sb5 1 4.26876075 5.99719250 3.50201297 1 Sb Sb6 1 1.42292025 0.00000000 0.96278047 1 Sb Sb7 1 1.42292025 5.99719250 1.57645203 1 O O8 1 4.79627144 2.38134121 2.58015477 1 O O9 1 3.74125006 9.61304379 2.58015477 1 O O10 1 4.79627144 3.61585129 5.03754273 1 O O11 1 3.74125006 8.37853371 5.03754273 1 O O12 1 0.89540956 9.61304379 2.49831023 1 O O13 1 1.95043094 2.38134121 2.49831023 1 O O14 1 0.89540956 8.37853371 0.04092227 1 O O15 1 1.95043094 3.61585129 0.04092227 1 O O16 1 3.28163544 1.13494469 0.42707351 1 O O17 1 5.25588606 10.85944031 0.42707351 1 O O18 1 3.28163544 4.86224781 2.11215899 1 O O19 1 5.25588606 7.13213719 2.11215899 1 O O20 1 2.41004556 10.85944031 4.65139149 1 O O21 1 0.43579494 1.13494469 4.65139149 1 O O22 1 2.41004556 7.13213719 2.96630601 1 O O23 1 0.43579494 4.86224781 2.96630601 1 [/CIF]
Nb4O16Sb4
Pnna
52
orthorhombic
mmm
5,338.741888
false
[CIF] data_YTe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12093584 _cell_length_b 5.12093584 _cell_length_c 5.12093584 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTe2Rh _chemical_formula_sum 'Y1 Te2 Rh1' _cell_volume 94.95831651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.43157269 5.43157269 5.43157269 1 Te Te1 1 1.81052423 1.81052423 1.81052423 1 Te Te2 1 3.62104846 3.62104846 3.62104846 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RhTe2Y
F-43m
216
cubic
-43m
7,816.901533
false
[CIF] data_KSrCaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10136406 _cell_length_b 6.10136406 _cell_length_c 6.10136406 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrCaAg _chemical_formula_sum 'K1 Sr1 Ca1 Ag1' _cell_volume 160.60749939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.47147385 6.47147385 6.47147385 1 Ca Ca1 1 4.31431590 4.31431590 4.31431590 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 2.15715795 2.15715795 2.15715795 1 [/CIF]
AgCaKSr
F-43m
216
cubic
-43m
2,839.787271
false
[CIF] data_VIrPb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11882712 _cell_length_b 6.11882712 _cell_length_c 6.11882712 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VIrPb4 _chemical_formula_sum 'V1 Ir1 Pb4' _cell_volume 161.99050192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16333208 2.16333208 2.16333208 1 Pb Pb1 1 3.24592627 3.24592627 5.40740203 1 Pb Pb2 1 3.24592627 5.40740203 3.24592627 1 Pb Pb3 1 5.40740203 3.24592627 3.24592627 1 Pb Pb4 1 5.40740203 5.40740203 5.40740203 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPb4V
F-43m
216
cubic
-43m
10,988.477386
false
[CIF] data_VGaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58925534 _cell_length_b 5.58925534 _cell_length_c 5.58925534 _cell_angle_alpha 152.08096087 _cell_angle_beta 152.08096087 _cell_angle_gamma 39.89508444 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaNi _chemical_formula_sum 'V1 Ga1 Ni1' _cell_volume 38.20652260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.42933680 1 Ni Ni1 1 0.00000000 -0.00000000 3.51793235 1 V V2 1 0.00000000 -0.00000000 7.06845083 1 [/CIF]
GaNiV
I4mm
107
tetragonal
4mm
7,795.288558
false
[CIF] data_LiVFeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21888896 _cell_length_b 4.21888896 _cell_length_c 4.21888896 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVFeAg _chemical_formula_sum 'Li1 V1 Fe1 Ag1' _cell_volume 53.09813729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.47480748 4.47480748 4.47480749 1 Fe Fe1 1 1.49160249 1.49160250 1.49160250 1 Li Li2 1 -0.00000000 -0.00000000 -0.00000000 1 V V3 1 2.98320499 2.98320499 2.98320499 1 [/CIF]
AgFeLiV
F-43m
216
cubic
-43m
6,929.96658
false
[CIF] data_LaNbAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07258835 _cell_length_b 3.07258835 _cell_length_c 8.99804623 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbAg2 _chemical_formula_sum 'La1 Nb1 Ag2' _cell_volume 84.94874733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53629417 1.53629417 1.97770668 1 Ag Ag1 1 1.53629417 1.53629417 7.02033955 1 La La2 1 0.00000000 0.00000000 4.49902311 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2LaNb
P4/mmm
123
tetragonal
4/mmm
8,749.394135
false
[CIF] data_AlSiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15340127 _cell_length_b 7.15340127 _cell_length_c 7.15340127 _cell_angle_alpha 150.47926103 _cell_angle_beta 150.47926103 _cell_angle_gamma 42.23835220 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiSe2 _chemical_formula_sum 'Al1 Si1 Se2' _cell_volume 88.65882292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.82252184 -0.00000000 3.33646437 1 Se Se2 1 0.00000000 -0.00000000 6.67292874 1 Si Si3 1 0.00000000 1.82252184 3.33646437 1 [/CIF]
AlSe2Si
I-4m2
119
tetragonal
-42m
3,989.149491
false
[CIF] data_LaTlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84273694 _cell_length_b 4.84273694 _cell_length_c 4.84273694 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTlB _chemical_formula_sum 'La1 Tl1 B1' _cell_volume 80.30778322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 3.42433213 3.42433213 3.42433213 1 Tl Tl2 1 1.71216606 1.71216606 1.71216606 1 [/CIF]
BLaTl
F-43m
216
cubic
-43m
7,321.787229
false
[CIF] data_NbBi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62639903 _cell_length_b 3.62639903 _cell_length_c 8.00714563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBi2Pb _chemical_formula_sum 'Nb1 Bi2 Pb1' _cell_volume 105.30012993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.00584615 1 Bi Bi1 1 1.81319951 1.81319951 2.41864505 1 Nb Nb2 1 0.00000000 0.00000000 3.91949154 1 Pb Pb3 1 1.81319951 1.81319951 5.67388133 1 [/CIF]
Bi2NbPb
P4mm
99
tetragonal
4mm
11,323.619501
false
[CIF] data_MgBi2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51356000 _cell_length_b 3.51356000 _cell_length_c 8.03909693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBi2P _chemical_formula_sum 'Mg1 Bi2 P1' _cell_volume 99.24348665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 7.54522313 1 Bi Bi1 1 1.75678000 1.75678000 2.31076502 1 Mg Mg2 1 0.00000000 0.00000000 4.48750615 1 P P3 1 1.75678000 1.75678000 5.75424803 1 [/CIF]
Bi2MgP
P4mm
99
tetragonal
4mm
7,918.256471
false
[CIF] data_LiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17047058 _cell_length_b 3.17047058 _cell_length_c 3.17047058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAs _chemical_formula_sum 'Li1 As1' _cell_volume 31.86920154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58523529 1.58523529 1.58523529 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsLi
Pm-3m
221
cubic
m-3m
4,265.436184
false
[CIF] data_TeP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11764836 _cell_length_b 3.26009343 _cell_length_c 8.35287848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeP3 _chemical_formula_sum 'Te1 P3' _cell_volume 84.89719458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55882418 1.63004671 1.07475786 1 P P1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 1.55882418 1.63004671 7.27812062 1 Te Te3 1 0.00000000 0.00000000 4.17643924 1 [/CIF]
P3Te
Pmmm
47
orthorhombic
mmm
4,313.266325
false
[CIF] data_Si2SnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12520205 _cell_length_b 3.12520205 _cell_length_c 7.30475738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2SnPd _chemical_formula_sum 'Si2 Sn1 Pd1' _cell_volume 71.34474613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 1.56260102 1.56260102 1.44644978 1 Si Si2 1 1.56260102 1.56260102 5.85830760 1 Sn Sn3 1 0.00000000 0.00000000 3.65237869 1 [/CIF]
PdSi2Sn
P4/mmm
123
tetragonal
4/mmm
6,547.241743
false
[CIF] data_Al3HBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47713906 _cell_length_b 4.47713906 _cell_length_c 4.47713906 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3HBr _chemical_formula_sum 'Al3 H1 Br1' _cell_volume 89.74324135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 0.00000000 2.23856953 0.00000000 1 Al Al2 1 0.00000000 0.00000000 2.23856953 1 Al Al3 1 2.23856953 0.00000000 0.00000000 1 Br Br4 1 2.23856953 2.23856953 2.23856953 1 [/CIF]
Al3BrH
Pm-3m
221
cubic
m-3m
2,994.867692
false
[CIF] data_TaP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67707920 _cell_length_b 9.67707920 _cell_length_c 9.67707920 _cell_angle_alpha 160.99344175 _cell_angle_beta 160.99344175 _cell_angle_gamma 27.00554193 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaP2 _chemical_formula_sum 'Ta2 P4' _cell_volume 96.08040295 _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 P P0 1 1.59772499 0.00000000 6.04793512 1 P P1 1 0.00000000 -0.00000000 8.06645208 1 P P2 1 1.59772499 0.00000000 3.36165635 1 P P3 1 0.00000000 0.00000000 10.75273086 1 Ta Ta4 1 0.00000000 1.59772499 4.70479573 1 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P4Ta2
I4_1/amd
141
tetragonal
4/mmm
8,395.828807
false
[CIF] data_PClOF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.76407000 _cell_length_b 5.84918100 _cell_length_c 10.29540000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PClOF2 _chemical_formula_sum 'P8 Cl8 O8 F16' _cell_volume 828.86758902 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 7.86070167 4.38688575 2.87287989 1 P P1 1 0.97866667 4.38688575 2.27482011 1 P P2 1 3.51892214 1.46229525 3.59738778 1 P P3 1 10.24514786 4.38688575 6.69801222 1 P P4 1 3.36311286 4.38688575 8.74508778 1 P P5 1 5.90336833 1.46229525 7.42252011 1 P P6 1 12.78540333 1.46229525 8.02057989 1 P P7 1 10.40095714 1.46229525 1.55031222 1 Cl Cl8 1 0.07011417 1.46229525 6.34676406 1 Cl Cl9 1 2.69555547 4.38688575 6.88662395 1 Cl Cl10 1 6.81192083 4.38688575 1.19906406 1 Cl Cl11 1 11.06851453 1.46229525 3.40877605 1 Cl Cl12 1 9.57759047 4.38688575 8.55647605 1 Cl Cl13 1 6.95214917 1.46229525 9.09633594 1 Cl Cl14 1 4.18647953 1.46229525 1.73892395 1 Cl Cl15 1 13.69395583 4.38688575 3.94863594 1 O O16 1 11.69007240 4.38688575 6.48618436 1 O O17 1 2.43541455 4.38688575 2.36876563 1 O O18 1 8.95603260 1.46229525 1.33848436 1 O O19 1 4.80803740 4.38688575 8.95691564 1 O O20 1 4.44662045 1.46229525 7.51646563 1 O O21 1 11.32865545 1.46229525 7.92663437 1 O O22 1 9.31744955 4.38688575 2.77893437 1 O O23 1 2.07399760 1.46229525 3.80921564 1 F F24 1 6.51138236 0.26876987 6.62000397 1 F F25 1 0.37065264 5.58041113 1.47230397 1 F F26 1 4.28591117 0.27117388 4.25332831 1 F F27 1 2.59612383 5.57800712 9.40102831 1 F F28 1 7.25268764 3.19336037 3.67539603 1 F F29 1 6.51138236 2.65582063 6.62000397 1 F F30 1 13.39341736 2.65582063 8.82309603 1 F F31 1 9.47815883 3.19576438 6.04207169 1 F F32 1 2.59612383 3.19576438 9.40102831 1 F F33 1 9.47815883 5.57800712 6.04207169 1 F F34 1 11.16794617 0.27117388 0.89437169 1 F F35 1 4.28591117 2.65341662 4.25332831 1 F F36 1 13.39341736 0.26876987 8.82309603 1 F F37 1 0.37065264 3.19336037 1.47230397 1 F F38 1 7.25268764 5.58041113 3.67539603 1 F F39 1 11.16794617 2.65341662 0.89437169 1 [/CIF]
Cl8F16O8P8
Pnma
62
orthorhombic
mmm
1,930.026423
false
[CIF] data_SbMo2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28207653 _cell_length_b 3.28207653 _cell_length_c 6.68544740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbMo2Br _chemical_formula_sum 'Sb1 Mo2 Br1' _cell_volume 72.01581555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.64103826 1.64103826 1.76493766 1 Mo Mo2 1 1.64103826 1.64103826 4.92050974 1 Sb Sb3 1 0.00000000 0.00000000 3.34272370 1 [/CIF]
BrMo2Sb
P4/mmm
123
tetragonal
4/mmm
9,075.251082
false
[CIF] data_CaZrNbAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91334384 _cell_length_b 4.91334384 _cell_length_c 4.91334384 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrNbAl _chemical_formula_sum 'Ca1 Zr1 Nb1 Al1' _cell_volume 83.87189886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 3.47425875 3.47425875 3.47425875 1 Nb Nb2 1 1.73712938 1.73712937 1.73712937 1 Zr Zr3 1 5.21138812 5.21138812 5.21138813 1 [/CIF]
AlCaNbZr
F-43m
216
cubic
-43m
4,973.187428
false
[CIF] data_YMgCdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86172477 _cell_length_b 4.86172477 _cell_length_c 4.86172477 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCdRu _chemical_formula_sum 'Y1 Mg1 Cd1 Ru1' _cell_volume 81.25612514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71887928 1.71887928 1.71887928 1 Mg Mg1 1 0.00000000 -0.00000000 0.00000000 1 Ru Ru2 1 5.15663783 5.15663783 5.15663783 1 Y Y3 1 3.43775855 3.43775855 3.43775855 1 [/CIF]
CdMgRuY
F-43m
216
cubic
-43m
6,676.229992
false
[CIF] data_La2TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56586300 _cell_length_b 9.56619800 _cell_length_c 10.50449300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TeO6 _chemical_formula_sum 'La8 Te4 O24' _cell_volume 559.30277469 _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 La La0 1 2.91847696 0.99799361 10.03928052 1 La La1 1 0.13554546 3.78510539 0.46521248 1 La La2 1 2.64738604 5.78109261 5.71745898 1 La La3 1 5.43031754 8.56820439 4.78703402 1 La La4 1 2.94764208 2.07939489 3.77113400 1 La La5 1 0.16471058 2.70370411 6.73335900 1 La La6 1 2.61822092 6.86249389 1.48111250 1 La La7 1 5.40115242 7.48680311 9.02338050 1 Te Te8 1 2.56354744 9.52779928 6.73119508 1 Te Te9 1 5.34647894 4.82149772 3.77329792 1 Te Te10 1 3.00231556 4.74470028 9.02554442 1 Te Te11 1 0.21938406 0.03839872 1.47894858 1 O O12 1 1.67291474 1.31437647 1.83990397 1 O O13 1 4.45584624 3.46872253 8.66458903 1 O O14 1 3.89294826 6.09747547 3.41234253 1 O O15 1 1.11001676 8.25182153 7.09215047 1 O O16 1 4.00223398 1.07300216 5.92712866 1 O O17 1 1.21930248 3.71009684 4.57736434 1 O O18 1 1.56362902 5.85610116 9.82961084 1 O O19 1 4.34656052 8.49319584 0.67488216 1 O O20 1 3.77272005 6.07709947 7.84441923 1 O O21 1 0.98978855 8.27219753 2.66007377 1 O O22 1 1.79314295 1.29400047 7.91232027 1 O O23 1 4.57607445 3.48909853 2.59217273 1 O O24 1 3.72070149 9.06584758 8.21678250 1 O O25 1 0.93776999 5.28344942 2.28771050 1 O O26 1 1.84516151 4.28274858 7.53995700 1 O O27 1 4.62809301 0.50035042 2.96453600 1 O O28 1 1.41993514 0.80444072 5.33740642 1 O O29 1 4.20286664 3.97865828 5.16708658 1 O O30 1 4.14592786 5.58753972 10.41933308 1 O O31 1 1.36299636 8.76175728 0.08515992 1 O O32 1 0.41015401 6.20377506 5.00809057 1 O O33 1 3.19308551 8.14552194 5.49640243 1 O O34 1 5.15570899 1.42067606 0.24415593 1 O O35 1 2.37277749 3.36242294 10.26033707 1 [/CIF]
La8O24Te4
P2_12_12_1
19
orthorhombic
222
5,954.602866
false
[CIF] data_CoReTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73398286 _cell_length_b 4.73398286 _cell_length_c 4.73398286 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReTe2 _chemical_formula_sum 'Co1 Re1 Te2' _cell_volume 75.01792455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 1.67371569 1.67371569 1.67371569 1 Te Te2 1 3.34743138 3.34743138 3.34743138 1 Te Te3 1 5.02114707 5.02114707 5.02114707 1 [/CIF]
CoReTe2
F-43m
216
cubic
-43m
11,075.145645
false
[CIF] data_TaNi2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59853372 _cell_length_b 3.59853372 _cell_length_c 3.95349080 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi2P _chemical_formula_sum 'Ta1 Ni2 P1' _cell_volume 51.19551141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79926686 0.00000000 1.97674540 1 Ni Ni1 1 0.00000000 1.79926686 1.97674540 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.79926686 1.79926686 0.00000000 1 [/CIF]
Ni2PTa
P4/mmm
123
tetragonal
4/mmm
10,681.927932
false
[CIF] data_TaAg2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78741921 _cell_length_b 4.78741921 _cell_length_c 4.78741921 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAg2Sb _chemical_formula_sum 'Ta1 Ag2 Sb1' _cell_volume 77.58707462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 5.07782489 5.07782489 5.07782489 1 Sb Sb2 1 3.38521659 3.38521659 3.38521659 1 Ta Ta3 1 1.69260830 1.69260830 1.69260830 1 [/CIF]
Ag2SbTa
F-43m
216
cubic
-43m
11,095.881433
false
[CIF] data_HfVZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51819132 _cell_length_b 4.51819132 _cell_length_c 4.51819132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVZnPd _chemical_formula_sum 'Hf1 V1 Zn1 Pd1' _cell_volume 65.21970836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.79226558 4.79226558 4.79226558 1 Pd Pd1 1 3.19484372 3.19484372 3.19484372 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.59742186 1.59742186 1.59742186 1 [/CIF]
HfPdVZn
F-43m
216
cubic
-43m
10,215.632625
false
[CIF] data_TlP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33127464 _cell_length_b 3.33127464 _cell_length_c 7.07762234 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlP2 _chemical_formula_sum 'Tl1 P2' _cell_volume 68.02035480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66563732 0.96165615 4.15383772 1 P P1 1 -0.00000000 1.92331231 2.92378462 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P2Tl
P-3m1
164
trigonal
-3m
6,501.770518
false
[CIF] data_TaIn2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99315473 _cell_length_b 4.99315473 _cell_length_c 4.99315473 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaIn2Ge _chemical_formula_sum 'Ta1 In2 Ge1' _cell_volume 88.02581923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 5.29604035 5.29604035 5.29604035 1 In In2 1 1.76534678 1.76534679 1.76534678 1 Ta Ta3 1 3.53069357 3.53069357 3.53069357 1 [/CIF]
GeIn2Ta
Fm-3m
225
cubic
m-3m
9,115.645133
false
[CIF] data_Ba2TiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21146108 _cell_length_b 6.21146108 _cell_length_c 6.21146108 _cell_angle_alpha 126.62637749 _cell_angle_beta 126.62637749 _cell_angle_gamma 78.86106134 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiPb _chemical_formula_sum 'Ba2 Ti1 Pb1' _cell_volume 149.34572819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.78965006 2.39885149 1 Ba Ba1 1 2.78965006 -0.00000000 2.39885149 1 Pb Pb2 1 0.00000000 0.00000000 4.79770298 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2PbTi
I4/mmm
139
tetragonal
4/mmm
5,889.840719
false
[CIF] data_CaZr2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74305390 _cell_length_b 5.74305390 _cell_length_c 6.09574543 _cell_angle_alpha 121.21785339 _cell_angle_beta 121.21785339 _cell_angle_gamma 35.97081598 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZr2As _chemical_formula_sum 'Ca1 Zr2 As1' _cell_volume 99.02006343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07071289 -0.00000000 3.23667851 1 Ca Ca1 1 0.06198813 -0.00000000 3.24167303 1 Zr Zr2 1 -3.11402423 -0.00000000 5.10503214 1 Zr Zr3 1 8.06433615 -0.00000000 1.19463062 1 [/CIF]
AsCaZr2
Cm
8
monoclinic
m
4,988.113953
false
[CIF] data_ThMgGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99283148 _cell_length_b 4.99283148 _cell_length_c 4.99283148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMgGa2 _chemical_formula_sum 'Th1 Mg1 Ga2' _cell_volume 88.00872449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76523250 1.76523250 1.76523250 1 Ga Ga1 1 5.29569750 5.29569750 5.29569750 1 Mg Mg2 1 -0.00000000 0.00000000 0.00000000 1 Th Th3 1 3.53046500 3.53046500 3.53046500 1 [/CIF]
Ga2MgTh
Fm-3m
225
cubic
m-3m
7,467.705049
false
[CIF] data_TaVTcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32990199 _cell_length_b 4.32990199 _cell_length_c 4.32990199 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVTcNi _chemical_formula_sum 'Ta1 V1 Tc1 Ni1' _cell_volume 57.40096590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53085153 1.53085153 1.53085153 1 Ta Ta1 1 4.59255459 4.59255459 4.59255459 1 Tc Tc2 1 3.06170306 3.06170306 3.06170306 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NiTaTcV
F-43m
216
cubic
-43m
11,267.435263
false
[CIF] data_MgTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76864387 _cell_length_b 4.76864387 _cell_length_c 4.76864387 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa _chemical_formula_sum 'Mg2 Ta2' _cell_volume 76.67780508 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.68597021 1.68597021 1.68597021 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 3.37194042 3.37194042 3.37194042 1 Ta Ta3 1 5.05791063 5.05791063 5.05791063 1 [/CIF]
Mg2Ta2
Fd-3m
227
cubic
m-3m
8,889.936936
false
[CIF] data_SrMnCrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47530768 _cell_length_b 4.47530768 _cell_length_c 4.47530768 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnCrTc _chemical_formula_sum 'Sr1 Mn1 Cr1 Tc1' _cell_volume 63.38021365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 4.74678062 4.74678062 4.74678062 1 Sr Sr2 1 1.58226021 1.58226021 1.58226021 1 Tc Tc3 1 3.16452041 3.16452041 3.16452041 1 [/CIF]
CrMnSrTc
F-43m
216
cubic
-43m
7,688.556717
false
[CIF] data_SrCaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44469697 _cell_length_b 3.71031602 _cell_length_c 6.86597507 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.79537372 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaNi2 _chemical_formula_sum 'Sr1 Ca1 Ni2' _cell_volume 87.74498421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 1.72005624 1.85515801 1.51567373 1 Ni Ni2 1 1.62933108 1.85515801 5.34963979 1 Sr Sr3 1 -0.04765483 0.00000000 3.43265676 1 [/CIF]
CaNi2Sr
P2/m
10
monoclinic
2/m
4,638.132751
false
[CIF] data_NaIrPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48821698 _cell_length_b 4.48821698 _cell_length_c 4.48821698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaIrPd2 _chemical_formula_sum 'Na1 Ir1 Pd2' _cell_volume 63.93026942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 4.76047299 4.76047299 4.76047299 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 1.58682433 1.58682433 1.58682433 1 Pd Pd3 1 3.17364866 3.17364866 3.17364866 1 [/CIF]
IrNaPd2
F-43m
216
cubic
-43m
11,118.182187
false
[CIF] data_HfSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56098299 _cell_length_b 4.56098299 _cell_length_c 4.56098299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnRu2 _chemical_formula_sum 'Hf1 Sn1 Ru2' _cell_volume 67.09039663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.22510200 3.22510200 3.22510200 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.61255100 1.61255100 1.61255100 1 Ru Ru3 1 4.83765300 4.83765300 4.83765300 1 [/CIF]
HfRu2Sn
Fm-3m
225
cubic
m-3m
12,359.050164
false
[CIF] data_SrLaAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16353514 _cell_length_b 5.16353514 _cell_length_c 5.16353514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaAu2 _chemical_formula_sum 'Sr1 La1 Au2' _cell_volume 97.34786072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82558536 1.82558536 1.82558536 1 Au Au1 1 3.65117071 3.65117071 3.65117071 1 La La2 1 5.47675607 5.47675607 5.47675607 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2LaSr
F-43m
216
cubic
-43m
10,583.650736
false
[CIF] data_Mg2AgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43485541 _cell_length_b 4.94720702 _cell_length_c 5.25799410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AgPb _chemical_formula_sum 'Mg2 Ag1 Pb1' _cell_volume 89.34878259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71742771 0.00000000 0.83957431 1 Mg Mg1 1 0.00000000 2.47360351 0.42258078 1 Mg Mg2 1 0.00000000 0.00000000 3.63266741 1 Pb Pb3 1 1.71742771 2.47360351 2.99216865 1 [/CIF]
AgMg2Pb
Pmm2
25
orthorhombic
mm2
6,758.926727
false
[CIF] data_TcGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14528890 _cell_length_b 3.14528890 _cell_length_c 6.89392191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcGe3 _chemical_formula_sum 'Tc1 Ge3' _cell_volume 68.20048204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 1.57264445 1.57264445 4.85667885 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 1.57264445 1.57264445 2.03724306 1 Tc Tc3 1 0.00000000 0.00000000 3.44696096 1 [/CIF]
Ge3Tc
P4/mmm
123
tetragonal
4/mmm
7,714.05519
false
[CIF] data_LaAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03487447 _cell_length_b 6.03487447 _cell_length_c 4.19148666 _cell_angle_alpha 109.71842384 _cell_angle_beta 109.71842384 _cell_angle_gamma 112.07471232 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAuBr2 _chemical_formula_sum 'La1 Au1 Br2' _cell_volume 112.74873037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.37139627 0.00000000 0.00000000 1 Br Br1 1 0.41997416 -2.50266843 1.67035413 1 Br Br2 1 0.41997416 2.50266843 1.67035413 1 La La3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2La
C2/m
12
monoclinic
2/m
7,300.269073
false
[CIF] data_InHgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49437648 _cell_length_b 3.49437648 _cell_length_c 8.03084924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHgAs2 _chemical_formula_sum 'In1 Hg1 As2' _cell_volume 98.06202567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74718824 1.74718824 0.38718844 1 As As1 1 0.00000000 0.00000000 1.46912092 1 Hg Hg2 1 1.74718824 1.74718824 3.96386809 1 In In3 1 0.00000000 0.00000000 6.22609641 1 [/CIF]
As2HgIn
P4mm
99
tetragonal
4mm
7,878.358499
false
[CIF] data_NaVPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31935568 _cell_length_b 5.31935568 _cell_length_c 5.31935568 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVPb2 _chemical_formula_sum 'Na1 V1 Pb2' _cell_volume 106.42951735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.76135247 3.76135247 3.76135247 1 Pb Pb2 1 1.88067624 1.88067624 1.88067624 1 V V3 1 5.64202871 5.64202871 5.64202871 1 [/CIF]
NaPb2V
F-43m
216
cubic
-43m
7,619.062552
false
[CIF] data_HfSnRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65997435 _cell_length_b 4.65997435 _cell_length_c 4.65997435 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnRuW _chemical_formula_sum 'Hf1 Sn1 Ru1 W1' _cell_volume 71.55427398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29509946 3.29509946 3.29509946 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 4.94264919 4.94264919 4.94264919 1 W W3 1 1.64754973 1.64754973 1.64754973 1 [/CIF]
HfRuSnW
F-43m
216
cubic
-43m
13,508.856176
false
[CIF] data_ReSi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25426425 _cell_length_b 3.25426425 _cell_length_c 5.34821313 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSi2Pd _chemical_formula_sum 'Re1 Si2 Pd1' _cell_volume 56.63883820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40386761 1 Re Re1 1 1.62713212 1.62713212 4.31380619 1 Si Si2 1 0.00000000 0.00000000 5.24123785 1 Si Si3 1 1.62713212 1.62713212 1.41162117 1 [/CIF]
PdReSi2
P4mm
99
tetragonal
4mm
10,226.069668
false
[CIF] data_NaCa2Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61052206 _cell_length_b 6.61052206 _cell_length_c 6.61052206 _cell_angle_alpha 150.74071143 _cell_angle_beta 124.79090083 _cell_angle_gamma 63.70455394 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa2Ta _chemical_formula_sum 'Na1 Ca2 Ta1' _cell_volume 114.86606562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66961961 -0.00000000 2.88782045 1 Ca Ca1 1 0.00000000 3.06309383 2.72723329 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 -0.00000000 0.00000000 5.61505374 1 [/CIF]
Ca2NaTa
Immm
71
orthorhombic
mmm
4,106.944907
false
[CIF] data_MgVF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19023228 _cell_length_b 4.19023228 _cell_length_c 4.19023228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVF3 _chemical_formula_sum 'Mg1 V1 F3' _cell_volume 73.57229347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 F F1 1 2.09511614 0.00000000 2.09511614 1 F F2 1 2.09511614 2.09511614 0.00000000 1 F F3 1 0.00000000 2.09511614 2.09511614 1 V V4 1 2.09511614 2.09511614 2.09511614 1 [/CIF]
F3MgV
Pm-3m
221
cubic
m-3m
2,984.717679
false
[CIF] data_CsZrAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34472316 _cell_length_b 5.34472316 _cell_length_c 5.34472316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsZrAs3 _chemical_formula_sum 'Cs1 Zr1 As3' _cell_volume 152.67771271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 2.67236158 2.67236158 2.67236158 1 As As1 1 0.00000000 2.67236158 0.00000000 1 As As2 1 0.00000000 0.00000000 2.67236158 1 As As3 1 2.67236158 0.00000000 0.00000000 1 Zr Zr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As3CsZr
Pm-3m
221
cubic
m-3m
4,882.2217
false
[CIF] data_ZrTi4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27829657 _cell_length_b 5.27829657 _cell_length_c 5.27829657 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi4Ru _chemical_formula_sum 'Zr1 Ti4 Ru1' _cell_volume 103.98396354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86615965 1.86615965 1.86615965 1 Ti Ti1 1 2.79763117 2.79763117 4.66700743 1 Ti Ti2 1 2.79763117 4.66700743 2.79763117 1 Ti Ti3 1 4.66700743 2.79763117 2.79763117 1 Ti Ti4 1 4.66700743 4.66700743 4.66700743 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RuTi4Zr
F-43m
216
cubic
-43m
6,128.366063
false
[CIF] data_Ta2AsIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55657272 _cell_length_b 4.55657272 _cell_length_c 4.55657272 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2AsIr _chemical_formula_sum 'Ta2 As1 Ir1' _cell_volume 66.89596449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.61099174 1.61099174 1.61099174 1 Ta Ta2 1 3.22198347 3.22198347 3.22198347 1 Ta Ta3 1 4.83297521 4.83297521 4.83297521 1 [/CIF]
AsIrTa2
F-43m
216
cubic
-43m
15,614.336934
false
[CIF] data_CaIn2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27619237 _cell_length_b 3.27619237 _cell_length_c 7.79680432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Co _chemical_formula_sum 'Ca1 In2 Co1' _cell_volume 83.68650364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.89840216 1 In In2 1 1.63809618 1.63809618 5.40576660 1 In In3 1 1.63809618 1.63809618 2.39103772 1 [/CIF]
CaCoIn2
P4/mmm
123
tetragonal
4/mmm
6,521.141196
false
[CIF] data_CrSiPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13059772 _cell_length_b 5.13059772 _cell_length_c 5.13059772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiPb2 _chemical_formula_sum 'Cr1 Si1 Pb2' _cell_volume 95.49681645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81394022 1.81394022 1.81394022 1 Pb Pb1 1 5.44182066 5.44182066 5.44182066 1 Pb Pb2 1 3.62788044 3.62788044 3.62788044 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrPb2Si
F-43m
216
cubic
-43m
8,598.255367
false
[CIF] data_KMgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13631506 _cell_length_b 7.13631506 _cell_length_c 7.13631506 _cell_angle_alpha 151.72371340 _cell_angle_beta 143.98017523 _cell_angle_gamma 46.41048106 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgIn _chemical_formula_sum 'K1 Mg1 In1' _cell_volume 100.90471916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 12.67198903 1 K K1 1 0.00000000 0.00000000 8.67863497 1 Mg Mg2 1 0.00000000 0.00000000 4.88530481 1 [/CIF]
InKMg
Imm2
44
orthorhombic
mm2
2,932.899805
false
[CIF] data_HfMnZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12948141 _cell_length_b 3.12948141 _cell_length_c 6.53447782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMnZn2 _chemical_formula_sum 'Hf1 Mn1 Zn2' _cell_volume 63.99641416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.26723891 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.56474071 1.56474071 1.41852438 1 Zn Zn3 1 1.56474071 1.56474071 5.11595344 1 [/CIF]
HfMnZn2
P4/mmm
123
tetragonal
4/mmm
9,449.724399
false
[CIF] data_NaSrCdGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27623821 _cell_length_b 5.27623821 _cell_length_c 5.27623821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrCdGa _chemical_formula_sum 'Na1 Sr1 Cd1 Ga1' _cell_volume 103.86236015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.73086382 3.73086382 3.73086382 1 Ga Ga1 1 1.86543191 1.86543191 1.86543191 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 5.59629573 5.59629573 5.59629573 1 [/CIF]
CdGaNaSr
F-43m
216
cubic
-43m
4,680.352581
false
[CIF] data_KReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44526503 _cell_length_b 4.44526503 _cell_length_c 4.44526503 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KReTc _chemical_formula_sum 'K1 Re1 Tc1' _cell_volume 62.11235281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.14327705 3.14327705 3.14327705 1 Tc Tc2 1 1.57163853 1.57163853 1.57163853 1 [/CIF]
KReTc
F-43m
216
cubic
-43m
8,667.613401
false
[CIF] data_CaMn4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43948270 _cell_length_b 5.43948270 _cell_length_c 5.43948270 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn4Pb _chemical_formula_sum 'Ca1 Mn4 Pb1' _cell_volume 113.80407169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87169933 4.82089087 4.82089087 1 Mn Mn2 1 4.82089087 4.82089087 2.87169933 1 Mn Mn3 1 4.82089087 2.87169933 4.82089087 1 Mn Mn4 1 2.87169933 2.87169933 2.87169933 1 Pb Pb5 1 5.76944265 5.76944265 5.76944265 1 [/CIF]
CaMn4Pb
F-43m
216
cubic
-43m
6,814.535259
false
[CIF] data_Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21158499 _cell_length_b 3.21158499 _cell_length_c 3.21158499 _cell_angle_alpha 61.50289729 _cell_angle_beta 61.50289729 _cell_angle_gamma 61.50289729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc _chemical_formula_sum Sc1 _cell_volume 24.21322815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Sc
R-3m
166
trigonal
-3m
3,065.334543
false
[CIF] data_LiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37709482 _cell_length_b 7.37709482 _cell_length_c 4.49187572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 156.24868246 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2 _chemical_formula_sum 'Li2 Al4' _cell_volume 98.45848276 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.51812100 -4.02114859 3.36890679 1 Al Al1 1 1.51812100 0.79215832 3.36890679 1 Al Al2 1 1.51812100 4.02114859 1.12296893 1 Al Al3 1 1.51812100 -0.79215832 1.12296893 1 Li Li4 1 1.51812100 5.64719047 3.36890679 1 Li Li5 1 1.51812100 -5.64719047 1.12296893 1 [/CIF]
Al4Li2
Cmcm
63
orthorhombic
mmm
2,054.339995
false
[CIF] data_Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72044278 _cell_length_b 2.72044278 _cell_length_c 4.68032769 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt _chemical_formula_sum Pt2 _cell_volume 29.99757062 _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 Pt Pt0 1 -0.00000000 1.57064837 1.17008192 1 Pt Pt1 1 1.36022139 0.78532419 3.51024577 1 [/CIF]
Pt2
P6_3/mmc
194
hexagonal
6/mmm
21,598.055873
false
[CIF] data_MgTc2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03735653 _cell_length_b 3.03735653 _cell_length_c 6.45535059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTc2P _chemical_formula_sum 'Mg1 Tc2 P1' _cell_volume 59.55406081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 3.27874319 1 P P1 1 1.51867827 1.51867827 5.09749774 1 Tc Tc2 1 0.00000000 0.00000000 6.26296507 1 Tc Tc3 1 1.51867827 1.51867827 1.49917048 1 [/CIF]
MgPTc2
P4mm
99
tetragonal
4mm
7,056.920408
false
[CIF] data_TaSiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43954351 _cell_length_b 4.43954351 _cell_length_c 4.43954351 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiCl _chemical_formula_sum 'Ta1 Si1 Cl1' _cell_volume 61.87282587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56961566 1.56961566 1.56961566 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 4.70884698 4.70884698 4.70884698 1 [/CIF]
ClSiTa
F-43m
216
cubic
-43m
6,561.510317
false
[CIF] data_MnGaCuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39265932 _cell_length_b 4.39265932 _cell_length_c 4.39265932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGaCuAg _chemical_formula_sum 'Mn1 Ga1 Cu1 Ag1' _cell_volume 59.93321394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55303960 1.55303960 1.55303960 1 Cu Cu1 1 4.65911879 4.65911879 4.65911879 1 Ga Ga2 1 3.10607919 3.10607919 3.10607919 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCuGaMn
F-43m
216
cubic
-43m
8,203.20618
false
[CIF] data_Ti2InW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62810186 _cell_length_b 9.62810186 _cell_length_c 9.62810186 _cell_angle_alpha 17.52755909 _cell_angle_beta 17.52755909 _cell_angle_gamma 17.52755909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InW _chemical_formula_sum 'Ti2 In1 W1' _cell_volume 70.65345737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 -0.00000000 -0.00000000 1 Ti Ti1 1 0.00000000 -0.00000000 7.05488298 1 Ti Ti2 1 -0.00000000 -0.00000000 21.37889748 1 W W3 1 -0.00000000 0.00000000 14.21689023 1 [/CIF]
InTi2W
R-3m
166
trigonal
-3m
9,269.232506
false
[CIF] data_Li3Fe5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02715300 _cell_length_b 5.07229020 _cell_length_c 18.52707508 _cell_angle_alpha 93.65448032 _cell_angle_beta 92.61053331 _cell_angle_gamma 113.99046347 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe5O12 _chemical_formula_sum 'Li6 Fe10 O24' _cell_volume 429.41112933 _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 2.92430825 0.72374039 1.96420641 1 Li Li1 1 2.58975541 -0.16749332 11.17383170 1 Li Li2 1 2.26847178 1.63222541 13.68402784 1 Li Li3 1 -0.19994947 1.20903647 4.58243556 1 Li Li4 1 -1.68060981 4.08716134 2.29759543 1 Li Li5 1 -2.05953480 3.30440303 11.50235454 1 Fe Fe6 1 4.22806200 -0.35857327 6.96612931 1 Fe Fe7 1 -1.01352280 2.46962024 0.07490977 1 Fe Fe8 1 3.82078509 -1.12647277 16.17015111 1 Fe Fe9 1 -1.41639895 1.58308812 9.30560343 1 Fe Fe10 1 0.17492835 4.22164221 4.54604977 1 Fe Fe11 1 -0.24908121 3.36656959 13.77650381 1 Fe Fe12 1 1.69618904 1.35778136 6.97022133 1 Fe Fe13 1 1.24812460 0.52385046 16.17885127 1 Fe Fe14 1 0.86354106 2.49528740 2.28900588 1 Fe Fe15 1 0.43392436 1.59764153 11.51479649 1 O O16 1 3.22116713 0.83234931 5.67179761 1 O O17 1 2.74561445 0.19457060 8.19004877 1 O O18 1 2.69152593 2.70294700 7.97337447 1 O O19 1 2.72335153 0.06612426 14.90027938 1 O O20 1 2.44515908 2.49969995 1.31770413 1 O O21 1 2.33485822 -0.62008283 17.41235564 1 O O22 1 2.22645027 1.89342818 17.19706378 1 O O23 1 2.07653977 1.63840367 10.48563506 1 O O24 1 1.57381991 4.00363967 3.30469314 1 O O25 1 1.39391129 0.97435426 3.33899606 1 O O26 1 1.17965008 2.92677521 5.97532595 1 O O27 1 1.20501978 3.03914222 12.54108245 1 O O28 1 1.20566369 0.21561491 12.56146882 1 O O29 1 0.81389806 -0.02774438 5.83579176 1 O O30 1 0.87755274 2.13918271 15.11444685 1 O O31 1 0.42534149 -0.93660798 15.11605048 1 O O32 1 -0.06835428 3.70827396 1.07551923 1 O O33 1 0.02830143 1.06097608 7.94273962 1 O O34 1 -0.20592548 1.24745421 1.30328990 1 O O35 1 -0.58915223 2.83762956 3.60070101 1 O O36 1 -0.44947750 2.83398247 10.29554046 1 O O37 1 -0.38186376 0.31375548 17.12923210 1 O O38 1 -0.60285043 0.35102436 10.55118111 1 O O39 1 -1.06020401 2.04744358 12.83095229 1 [/CIF]
Fe10Li6O24
P1
1
triclinic
1
3,805.457823
false
[CIF] data_K2HfRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.76676877 _cell_length_b 11.76676877 _cell_length_c 11.76676877 _cell_angle_alpha 18.46470834 _cell_angle_beta 18.46470834 _cell_angle_gamma 18.46470834 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2HfRh _chemical_formula_sum 'K2 Hf1 Rh1' _cell_volume 142.75666143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 7.63898566 1 K K1 1 -0.00000000 -0.00000000 34.27670830 1 K K2 1 -0.00000000 -0.00000000 26.92435680 1 Rh Rh3 1 0.00000000 -0.00000000 17.88307827 1 [/CIF]
HfK2Rh
R3m
160
trigonal
3m
4,182.759137
false
[CIF] data_TaOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00407597 _cell_length_b 5.00407597 _cell_length_c 5.00407597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs3 _chemical_formula_sum 'Ta2 Os6' _cell_volume 125.30594702 _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 2.50203798 3.75305698 0.00000000 1 Os Os1 1 2.50203798 1.25101899 0.00000000 1 Os Os2 1 3.75305698 0.00000000 2.50203798 1 Os Os3 1 0.00000000 2.50203798 3.75305698 1 Os Os4 1 0.00000000 2.50203798 1.25101899 1 Os Os5 1 1.25101899 0.00000000 2.50203798 1 Ta Ta6 1 2.50203798 2.50203798 2.50203798 1 Ta Ta7 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os6Ta2
Pm-3n
223
cubic
m-3m
19,921.2263
false
[CIF] data_SrHfAgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13692766 _cell_length_b 5.13692766 _cell_length_c 5.13692766 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfAgHg _chemical_formula_sum 'Sr1 Hf1 Ag1 Hg1' _cell_volume 95.85071366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81617819 1.81617819 1.81617819 1 Hf Hf1 1 5.44853457 5.44853457 5.44853457 1 Hg Hg2 1 3.63235638 3.63235638 3.63235638 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgHfHgSr
F-43m
216
cubic
-43m
9,953.947196
false
[CIF] data_GePd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45171651 _cell_length_b 4.45171651 _cell_length_c 4.45171651 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePd2Pt _chemical_formula_sum 'Ge1 Pd2 Pt1' _cell_volume 62.38317894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57391947 1.57391946 1.57391947 1 Pd Pd2 1 4.72175840 4.72175840 4.72175839 1 Pt Pt3 1 3.14783893 3.14783893 3.14783893 1 [/CIF]
GePd2Pt
Fm-3m
225
cubic
m-3m
12,791.834426
false
[CIF] data_BeAsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07443472 _cell_length_b 4.07443472 _cell_length_c 4.07443472 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAsPt _chemical_formula_sum 'Be1 As1 Pt1' _cell_volume 47.82853672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44053021 1.44053021 1.44053021 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 2.88106042 2.88106042 2.88106042 1 [/CIF]
AsBePt
F-43m
216
cubic
-43m
9,687.102284
false
[CIF] data_Sc2MnBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58922077 _cell_length_b 4.58922077 _cell_length_c 3.18624610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2MnBe _chemical_formula_sum 'Sc2 Mn1 Be1' _cell_volume 67.10536112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 2.29461038 2.29461038 0.00000000 1 Sc Sc2 1 2.29461038 0.00000000 1.59312305 1 Sc Sc3 1 0.00000000 2.29461038 1.59312305 1 [/CIF]
BeMnSc2
P4/mmm
123
tetragonal
4/mmm
3,807.355214
false
[CIF] data_MnZn2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47135306 _cell_length_b 4.21563294 _cell_length_c 4.93932172 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.36174376 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZn2Cr _chemical_formula_sum 'Mn1 Zn2 Cr1' _cell_volume 49.85126259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 -0.61258236 0.00000000 2.39248148 1 Zn Zn2 1 0.27596466 2.10781647 3.57604699 1 Zn Zn3 1 0.97022367 2.10781647 1.20891596 1 [/CIF]
CrMnZn2
P2/m
10
monoclinic
2/m
7,917.561024
false
[CIF] data_Ba2AlAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00089278 _cell_length_b 7.00089278 _cell_length_c 7.00089278 _cell_angle_alpha 131.79540373 _cell_angle_beta 131.79540373 _cell_angle_gamma 70.55235701 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlAs2 _chemical_formula_sum 'Ba2 Al1 As2' _cell_volume 186.85850878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 -0.00000000 0.00000000 6.93999736 1 As As2 1 0.00000000 -0.00000000 4.49074914 1 Ba Ba3 1 -0.00000000 2.85893410 2.85768663 1 Ba Ba4 1 2.85893410 -0.00000000 2.85768663 1 [/CIF]
AlAs2Ba2
I4/mmm
139
tetragonal
4/mmm
4,012.116377
false