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_LiCrPdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24800234
_cell_length_b 4.24800234
_cell_length_c 4.24800234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrPdRh
_chemical_formula_sum 'Li1 Cr1 Pd1 Rh1'
_cell_volume 54.20498687
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.50568689 4.50568689 4.50568689 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 3.00379126 3.00379126 3.00379126 1
Rh Rh3 1 1.50189563 1.50189563 1.50189563 1
[/CIF]
| CrLiPdRh | F-43m | 216 | cubic | -43m | 8,218.072784 | false |
[CIF]
data_Ti3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23385423
_cell_length_b 9.23385423
_cell_length_c 9.23385423
_cell_angle_alpha 18.36063257
_cell_angle_beta 18.36063257
_cell_angle_gamma 18.36063257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Ga
_chemical_formula_sum 'Ti3 Ga1'
_cell_volume 68.23268515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.61371715 1
Ti Ti1 1 -0.00000000 -0.00000000 20.42498875 1
Ti Ti2 1 -0.00000000 -0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 -0.00000000 6.80244555 1
[/CIF]
| GaTi3 | R-3m | 166 | trigonal | -3m | 5,191.54178 | false |
[CIF]
data_SrGa4P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70368592
_cell_length_b 5.70368592
_cell_length_c 5.70368592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa4P
_chemical_formula_sum 'Sr1 Ga4 P1'
_cell_volume 131.20543013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 3.01495110 3.01495110 5.05127888 1
Ga Ga1 1 3.01495110 5.05127888 3.01495110 1
Ga Ga2 1 5.05127888 3.01495110 3.01495110 1
Ga Ga3 1 5.05127888 5.05127888 5.05127888 1
P P4 1 0.00000000 0.00000000 0.00000000 1
Sr Sr5 1 2.01655749 2.01655749 2.01655749 1
[/CIF]
| Ga4PSr | F-43m | 216 | cubic | -43m | 5,030.589325 | false |
[CIF]
data_CaTlCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11146937
_cell_length_b 5.11146937
_cell_length_c 5.11146937
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCdAu
_chemical_formula_sum 'Ca1 Tl1 Cd1 Au1'
_cell_volume 94.43267431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.61435465 3.61435465 3.61435465 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 5.42153198 5.42153198 5.42153198 1
Tl Tl3 1 1.80717733 1.80717733 1.80717733 1
[/CIF]
| AuCaCdTl | F-43m | 216 | cubic | -43m | 9,738.907484 | false |
[CIF]
data_CaSi2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43728457
_cell_length_b 3.58853968
_cell_length_c 5.34441870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi2B
_chemical_formula_sum 'Ca1 Si2 B1'
_cell_volume 65.92250725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.28680729 1
Ca Ca1 1 1.71864229 1.79426984 3.73205349 1
Si Si2 1 0.00000000 1.79426984 1.06476987 1
Si Si3 1 1.71864229 0.00000000 0.93299741 1
[/CIF]
| BCaSi2 | Pmm2 | 25 | orthorhombic | mm2 | 2,696.772343 | false |
[CIF]
data_LaOsPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79553335
_cell_length_b 4.79553335
_cell_length_c 4.79553335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsPt2
_chemical_formula_sum 'La1 Os1 Pt2'
_cell_volume 77.98224764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 3.39095415 3.39095415 3.39095415 1
Pt Pt2 1 5.08643123 5.08643123 5.08643123 1
Pt Pt3 1 1.69547707 1.69547707 1.69547708 1
[/CIF]
| LaOsPt2 | Fm-3m | 225 | cubic | m-3m | 15,316.710518 | false |
[CIF]
data_MgMnPbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54453696
_cell_length_b 4.54453696
_cell_length_c 4.54453696
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnPbW
_chemical_formula_sum 'Mg1 Mn1 Pb1 W1'
_cell_volume 66.36726503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 3.21347290 3.21347290 3.21347290 1
Pb Pb2 1 4.82020935 4.82020935 4.82020935 1
W W3 1 1.60673645 1.60673645 1.60673645 1
[/CIF]
| MgMnPbW | F-43m | 216 | cubic | -43m | 11,766.695045 | false |
[CIF]
data_NaHfZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23223779
_cell_length_b 5.23223779
_cell_length_c 5.23223779
_cell_angle_alpha 132.87144836
_cell_angle_beta 132.87144836
_cell_angle_gamma 68.85610269
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHfZn2
_chemical_formula_sum 'Na1 Hf1 Zn2'
_cell_volume 75.53136778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.09173146 2.15787114 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 2.09173146 -0.00000000 2.15787114 1
Zn Zn3 1 0.00000000 -0.00000000 4.31574227 1
[/CIF]
| HfNaZn2 | I-4m2 | 119 | tetragonal | -42m | 7,304.211913 | false |
[CIF]
data_LaSnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12107442
_cell_length_b 5.12107442
_cell_length_c 4.20617692
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPb
_chemical_formula_sum 'La1 Sn1 Pb1'
_cell_volume 95.53012402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000003 2.95665371 4.18822454 1
Pb Pb1 1 2.56053718 1.47832686 1.64555728 1
Sn Sn2 1 0.00000000 0.00000000 2.57857207 1
[/CIF]
| LaPbSn | P3m1 | 156 | trigonal | 3m | 8,079.590123 | false |
[CIF]
data_ScSb2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49336517
_cell_length_b 3.49336517
_cell_length_c 7.71195091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSb2P
_chemical_formula_sum 'Sc1 Sb2 P1'
_cell_volume 94.11356549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.00000000 5.14075000 1
Sb Sb1 1 1.74668258 1.74668258 7.44576274 1
Sb Sb2 1 0.00000000 0.00000000 2.32837286 1
Sc Sc3 1 1.74668258 1.74668258 4.36499167 1
[/CIF]
| PSb2Sc | P4mm | 99 | tetragonal | 4mm | 5,636.465002 | false |
[CIF]
data_ZrInAgW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77695850
_cell_length_b 4.77695850
_cell_length_c 4.77695850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInAgW
_chemical_formula_sum 'Zr1 In1 Ag1 W1'
_cell_volume 77.07959209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.06672962 5.06672962 5.06672962 1
In In1 1 1.68890987 1.68890987 1.68890988 1
W W2 1 3.37781975 3.37781975 3.37781975 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgInWZr | F-43m | 216 | cubic | -43m | 10,723.119182 | false |
[CIF]
data_Co(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43158994
_cell_length_b 7.43158994
_cell_length_c 9.70211312
_cell_angle_alpha 110.70460591
_cell_angle_beta 110.70460591
_cell_angle_gamma 69.15379552
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(PO3)4
_chemical_formula_sum 'Co2 P8 O24'
_cell_volume 452.24195518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 3.05945650 2.10875750 0.00000000 1
Co Co1 1 0.97643050 -2.10875750 4.38106750 1
P P2 1 4.15625324 -1.93201832 4.06688363 1
P P3 1 0.50176346 -0.14589228 7.13527816 1
P P4 1 2.07322724 1.93201832 8.44795113 1
P P5 1 2.58478946 0.14589228 2.75421066 1
P P6 1 3.91552076 1.93201832 4.69525137 1
P P7 1 7.57001054 0.14589228 1.62685684 1
P P8 1 5.99854676 -1.93201832 0.31418387 1
P P9 1 5.48698454 -0.14589228 6.00792434 1
O O10 1 7.46873714 1.35628534 0.55811295 1
O O11 1 6.23099971 -0.70889679 1.35551105 1
O O12 1 6.69104913 0.70146131 5.65707093 1
O O13 1 3.92380029 -0.70889679 3.02555645 1
O O14 1 8.77407513 -0.70146131 1.27600343 1
O O15 1 4.14797371 0.70889679 5.73657855 1
O O16 1 -0.70230113 0.70146131 7.48613157 1
O O17 1 4.60887393 -3.14952633 3.30625145 1
O O18 1 0.60303686 -1.35628534 8.20402205 1
O O19 1 1.84077429 0.70889679 7.40662395 1
O O20 1 0.54898247 -0.67702925 5.74827600 1
O O21 1 5.38571114 -1.35628534 4.93918045 1
O O22 1 5.43976553 -0.67702925 7.39492650 1
O O23 1 2.68606286 1.35628534 3.82295455 1
O O24 1 2.52584793 3.14952633 7.68731895 1
O O25 1 5.01440236 2.07101074 0.56697147 1
O O26 1 5.54592607 -3.14952633 1.07481605 1
O O27 1 3.46290007 3.14952633 5.45588355 1
O O28 1 2.63200847 0.67702925 1.36720850 1
O O29 1 3.05737164 -2.07101074 8.19516353 1
O O30 1 1.38072487 -0.70146131 3.10506407 1
O O31 1 5.14039764 2.07101074 3.81409603 1
O O32 1 2.93137636 -2.07101074 4.94803897 1
O O33 1 7.52279153 0.67702925 3.01385900 1
[/CIF]
| Co2O24P8 | C2/c | 15 | monoclinic | 2/m | 2,752.530931 | false |
[CIF]
data_Th2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36775788
_cell_length_b 5.36775788
_cell_length_c 5.36775788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2TlAg
_chemical_formula_sum 'Th2 Tl1 Ag1'
_cell_volume 109.36132358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 5.69336700 5.69336700 5.69336700 1
Th Th2 1 1.89778900 1.89778900 1.89778900 1
Tl Tl3 1 3.79557800 3.79557800 3.79557800 1
[/CIF]
| AgTh2Tl | Fm-3m | 225 | cubic | m-3m | 11,787.735365 | false |
[CIF]
data_Ca2PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34148520
_cell_length_b 5.34148520
_cell_length_c 5.34148520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PbS
_chemical_formula_sum 'Ca2 Pb1 S1'
_cell_volume 107.76335196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.66550062 5.66550062 5.66550062 1
Ca Ca1 1 1.88850021 1.88850021 1.88850020 1
Pb Pb2 1 3.77700041 3.77700041 3.77700041 1
S S3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ca2PbS | Fm-3m | 225 | cubic | m-3m | 4,921.99843 | false |
[CIF]
data_HfTi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62828958
_cell_length_b 4.62828958
_cell_length_c 4.62828958
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTi2Pd
_chemical_formula_sum 'Hf1 Ti2 Pd1'
_cell_volume 70.10460952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63634748 1.63634748 1.63634748 1
Pd Pd1 1 3.27269495 3.27269495 3.27269495 1
Ti Ti2 1 4.90904243 4.90904243 4.90904243 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfPdTi2 | F-43m | 216 | cubic | -43m | 9,016.15795 | false |
[CIF]
data_NbPd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60020078
_cell_length_b 5.60020078
_cell_length_c 5.60020078
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPd7
_chemical_formula_sum 'Nb1 Pd7'
_cell_volume 124.19262201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 1.97996997 1.97996997 0.00000000 1
Pd Pd2 1 1.97996998 0.00000000 1.97996998 1
Pd Pd3 1 3.95993995 1.97996998 1.97996998 1
Pd Pd4 1 0.00000000 1.97996998 1.97996998 1
Pd Pd5 1 1.97996998 3.95993995 1.97996998 1
Pd Pd6 1 1.97996998 1.97996998 3.95993995 1
Pd Pd7 1 3.95993995 3.95993995 3.95993995 1
[/CIF]
| NbPd7 | Fm-3m | 225 | cubic | m-3m | 11,202.57084 | false |
[CIF]
data_KZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57670177
_cell_length_b 6.57670177
_cell_length_c 6.57670177
_cell_angle_alpha 149.37309385
_cell_angle_beta 126.82815181
_cell_angle_gamma 62.61806464
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnSn2
_chemical_formula_sum 'K1 Zn1 Sn2'
_cell_volume 114.90339000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 -0.00000000 2.94333321 2.33629504 1
Sn Sn2 1 1.73690379 0.00000000 3.28268717 1
Zn Zn3 1 0.00000000 0.00000000 5.61898221 1
[/CIF]
| KSn2Zn | Immm | 71 | orthorhombic | mmm | 4,940.981149 | false |
[CIF]
data_TaBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77578081
_cell_length_b 3.90252750
_cell_length_c 4.92702779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.87242533
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBe2Pt
_chemical_formula_sum 'Ta1 Be2 Pt1'
_cell_volume 53.36614178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.40823626 1.95126375 1.14473004 1
Be Be1 1 1.29252511 1.95126375 3.78172660 1
Pt Pt2 1 1.35038068 0.00000000 2.46322832 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be2PtTa | P2/m | 10 | monoclinic | 2/m | 12,261.44079 | false |
[CIF]
data_BeGa2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63190431
_cell_length_b 3.43139712
_cell_length_c 6.38419766
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.30025705
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGa2Se
_chemical_formula_sum 'Be1 Ga2 Se1'
_cell_volume 77.09780878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.63864095 0.00000000 1.36161427 1
Ga Ga1 1 3.45401902 1.71569856 0.40159974 1
Ga Ga2 1 -0.01376587 0.00000000 4.85098995 1
Se Se3 1 1.63548925 1.71569856 2.66536738 1
[/CIF]
| BeGa2Se | Pm | 6 | monoclinic | m | 4,898.151862 | false |
[CIF]
data_HfPPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32045403
_cell_length_b 5.32045403
_cell_length_c 5.32045403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPPb3
_chemical_formula_sum 'Hf1 P1 Pb3'
_cell_volume 150.60732171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 2.66022701 0.00000000 1
Pb Pb1 1 0.00000000 0.00000000 2.66022701 1
Pb Pb2 1 2.66022701 0.00000000 0.00000000 1
P P3 1 0.00000000 0.00000000 0.00000000 1
Hf Hf4 1 2.66022701 2.66022701 2.66022701 1
[/CIF]
| HfPPb3 | Pm-3m | 221 | cubic | m-3m | 9,162.99306 | false |
[CIF]
data_CdTc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87603347
_cell_length_b 3.87401846
_cell_length_c 6.05627011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdTc2Au
_chemical_formula_sum 'Cd1 Tc2 Au1'
_cell_volume 67.47779122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.43801674 1.93700923 2.99406121 1
Cd Cd1 1 0.00000000 0.00000000 4.54134962 1
Tc Tc2 1 1.43801674 1.93700923 0.23757845 1
Tc Tc3 1 0.00000000 0.00000000 1.31141589 1
[/CIF]
| AuCdTc2 | Pmm2 | 25 | orthorhombic | mm2 | 12,481.273357 | false |
[CIF]
data_AsPt2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10491914
_cell_length_b 5.10491914
_cell_length_c 5.10491914
_cell_angle_alpha 142.15466909
_cell_angle_beta 129.17434002
_cell_angle_gamma 65.08002382
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPt2Rh
_chemical_formula_sum 'As1 Pt2 Rh1'
_cell_volume 62.43017606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.42706791 1
Pt Pt1 1 0.00000000 2.19071174 4.04074966 1
Pt Pt2 1 0.00000000 0.00000000 2.14180578 1
Rh Rh3 1 -0.00000000 2.19071174 0.30096254 1
[/CIF]
| AsPt2Rh | Imm2 | 44 | orthorhombic | mm2 | 15,107.726948 | false |
[CIF]
data_Rb3BeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11391603
_cell_length_b 6.11391603
_cell_length_c 6.11391603
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3BeS
_chemical_formula_sum 'Rb3 Be1 S1'
_cell_volume 228.53799303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
S S1 1 3.05695801 3.05695801 3.05695801 1
Rb Rb2 1 0.00000000 3.05695801 0.00000000 1
Rb Rb3 1 0.00000000 0.00000000 3.05695801 1
Rb Rb4 1 3.05695801 0.00000000 0.00000000 1
[/CIF]
| BeRb3S | Pm-3m | 221 | cubic | m-3m | 2,161.470491 | false |
[CIF]
data_CuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18683007
_cell_length_b 5.18683007
_cell_length_c 4.21450225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.84998598
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSn
_chemical_formula_sum 'Cu2 Sn2'
_cell_volume 74.61014151
_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
Cu Cu0 1 1.82282479 -4.15192113 3.16087669 1
Cu Cu1 1 1.82282479 4.15192113 1.05362556 1
Sn Sn2 1 1.82282479 -1.41500388 3.16087669 1
Sn Sn3 1 1.82282479 1.41500388 1.05362556 1
[/CIF]
| Cu2Sn2 | Cmcm | 63 | orthorhombic | mmm | 8,112.672798 | false |
[CIF]
data_GdDySi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01872027
_cell_length_b 5.01872027
_cell_length_c 5.01872027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDySi2
_chemical_formula_sum 'Gd1 Dy1 Si2'
_cell_volume 89.38486153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 3.54877114 3.54877113 3.54877114 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 1.77438557 1.77438557 1.77438557 1
Si Si3 1 5.32315670 5.32315670 5.32315670 1
[/CIF]
| DyGdSi2 | Fm-3m | 225 | cubic | m-3m | 6,983.637897 | false |
[CIF]
data_Li2LaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13163032
_cell_length_b 4.13163032
_cell_length_c 5.29101834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2LaPd
_chemical_formula_sum 'Li2 La1 Pd1'
_cell_volume 90.31963598
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.06581516 2.06581516 0.00000000 1
Li Li1 1 2.06581516 0.00000000 2.64550917 1
Li Li2 1 0.00000000 2.06581516 2.64550917 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| LaLi2Pd | P4/mmm | 123 | tetragonal | 4/mmm | 4,765.565379 | false |
[CIF]
data_KHfRuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72120643
_cell_length_b 4.72120643
_cell_length_c 4.72120643
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfRuRh
_chemical_formula_sum 'K1 Hf1 Ru1 Rh1'
_cell_volume 74.41217028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.66919854 1.66919854 1.66919854 1
K K1 1 -0.00000000 -0.00000000 -0.00000000 1
Rh Rh2 1 5.00759562 5.00759562 5.00759562 1
Ru Ru3 1 3.33839708 3.33839708 3.33839708 1
[/CIF]
| HfKRhRu | F-43m | 216 | cubic | -43m | 9,407.374578 | false |
[CIF]
data_K2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06668561
_cell_length_b 4.06668561
_cell_length_c 10.12785839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgPb
_chemical_formula_sum 'K2 Hg1 Pb1'
_cell_volume 167.49383185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 7.30993999 1
K K1 1 2.03334281 2.03334281 9.30244046 1
K K2 1 0.00000000 0.00000000 3.16240332 1
Pb Pb3 1 2.03334281 2.03334281 5.54486220 1
[/CIF]
| HgK2Pb | P4mm | 99 | tetragonal | 4mm | 4,818.086292 | false |
[CIF]
data_ScMo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19297469
_cell_length_b 5.19297469
_cell_length_c 2.80699635
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.74406748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMo2Ir
_chemical_formula_sum 'Sc1 Mo2 Ir1'
_cell_volume 65.72326739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.60652516 0.00000000 0.00000000 1
Mo Mo1 1 1.30326258 -2.24571885 1.40349817 1
Mo Mo2 1 1.30326258 2.24571886 1.40349817 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrMo2Sc | Cmmm | 65 | orthorhombic | mmm | 10,841.298248 | false |
[CIF]
data_ZnCuAgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35953532
_cell_length_b 4.35953532
_cell_length_c 4.35953532
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuAgRu
_chemical_formula_sum 'Zn1 Cu1 Ag1 Ru1'
_cell_volume 58.58758612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.08265699 3.08265699 3.08265699 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 4.62398548 4.62398549 4.62398549 1
Zn Zn3 1 1.54132849 1.54132849 1.54132849 1
[/CIF]
| AgCuRuZn | F-43m | 216 | cubic | -43m | 9,576.033772 | false |
[CIF]
data_CaBiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17340947
_cell_length_b 4.53498854
_cell_length_c 5.62702298
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.64472680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiRu2
_chemical_formula_sum 'Ca1 Bi1 Ru2'
_cell_volume 80.43663329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 1.26114608 0.00000000 2.79461240 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 1.95015301 2.26749427 1.45675152 1
Ru Ru3 1 0.57213916 2.26749427 4.13247328 1
[/CIF]
| BiCaRu2 | P2/m | 10 | monoclinic | 2/m | 9,314.568989 | false |
[CIF]
data_MgZnTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22314312
_cell_length_b 5.22314312
_cell_length_c 5.22314312
_cell_angle_alpha 144.73871024
_cell_angle_beta 131.87523542
_cell_angle_gamma 61.05049667
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZnTc2
_chemical_formula_sum 'Mg1 Zn1 Tc2'
_cell_volume 60.63275069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 -0.00000000 2.12963762 2.19835275 1
Tc Tc2 1 1.58198384 0.00000000 2.30089105 1
Zn Zn3 1 0.00000000 0.00000000 4.49924380 1
[/CIF]
| MgTc2Zn | Immm | 71 | orthorhombic | mmm | 7,873.643515 | false |
[CIF]
data_CuPb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08421173
_cell_length_b 5.08421173
_cell_length_c 5.08421173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPb2Au
_chemical_formula_sum 'Cu1 Pb2 Au1'
_cell_volume 92.92998917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 5.39262088 5.39262089 5.39262089 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 1.79754029 1.79754029 1.79754029 1
Pb Pb3 1 3.59508059 3.59508059 3.59508059 1
[/CIF]
| AuCuPb2 | F-43m | 216 | cubic | -43m | 12,059.81726 | false |
[CIF]
data_Sr2BeCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08772483
_cell_length_b 5.08772483
_cell_length_c 5.08772483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2BeCu
_chemical_formula_sum 'Sr2 Be1 Cu1'
_cell_volume 93.12276148
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 5.39634710 5.39634710 5.39634709 1
Sr Sr2 1 3.59756473 3.59756473 3.59756473 1
Sr Sr3 1 1.79878236 1.79878236 1.79878236 1
[/CIF]
| BeCuSr2 | F-43m | 216 | cubic | -43m | 4,418.667953 | false |
[CIF]
data_TiTc2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10684631
_cell_length_b 3.10684631
_cell_length_c 6.58964921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTc2Br
_chemical_formula_sum 'Ti1 Tc2 Br1'
_cell_volume 63.60654942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 3.29482461 1
Tc Tc1 1 1.55342315 1.55342315 5.05280213 1
Tc Tc2 1 1.55342315 1.55342315 1.53684708 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrTc2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 8,499.815822 | false |
[CIF]
data_BaTaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28606853
_cell_length_b 7.28606853
_cell_length_c 7.28606853
_cell_angle_alpha 154.05331160
_cell_angle_beta 154.05331160
_cell_angle_gamma 37.02212182
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaCl
_chemical_formula_sum 'Ba1 Ta1 Cl1'
_cell_volume 73.94216242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 -0.00000000 0.02954996 1
Cl Cl1 1 0.00000000 -0.00000000 4.16706787 1
Ta Ta2 1 0.00000000 -0.00000000 9.62159157 1
[/CIF]
| BaClTa | I4mm | 107 | tetragonal | 4mm | 7,943.762319 | false |
[CIF]
data_LaAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69155345
_cell_length_b 4.69155345
_cell_length_c 4.69155345
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlIr
_chemical_formula_sum 'La1 Al1 Ir1'
_cell_volume 73.01885326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 1.65871463 1.65871463 1.65871463 1
La La2 1 3.31742926 3.31742926 3.31742926 1
[/CIF]
| AlIrLa | F-43m | 216 | cubic | -43m | 8,143.728224 | false |
[CIF]
data_KCaMnMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84565759
_cell_length_b 4.84565759
_cell_length_c 4.84565759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaMnMo
_chemical_formula_sum 'K1 Ca1 Mn1 Mo1'
_cell_volume 80.45317141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.71319867 1.71319867 1.71319867 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 3.42639734 3.42639734 3.42639734 1
Mo Mo3 1 5.13959601 5.13959601 5.13959601 1
[/CIF]
| CaKMnMo | F-43m | 216 | cubic | -43m | 4,748.693326 | false |
[CIF]
data_HfMn2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85370129
_cell_length_b 2.98313796
_cell_length_c 6.34178254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMn2P
_chemical_formula_sum 'Hf1 Mn2 P1'
_cell_volume 53.98749738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.42685065 1.49156898 4.76232951 1
Mn Mn1 1 0.00000000 0.00000000 0.28959408 1
Mn Mn2 1 1.42685065 1.49156898 1.67185972 1
P P3 1 0.00000000 0.00000000 2.78889057 1
[/CIF]
| HfMn2P | Pmm2 | 25 | orthorhombic | mm2 | 9,822.205612 | false |
[CIF]
data_TaCd2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48421822
_cell_length_b 5.48421822
_cell_length_c 5.48421822
_cell_angle_alpha 140.58106167
_cell_angle_beta 134.79798189
_cell_angle_gamma 61.50168296
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCd2Mo
_chemical_formula_sum 'Ta1 Cd2 Mo1'
_cell_volume 73.49122585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.10764858 2.37986850 1
Cd Cd1 1 1.84955725 -0.00000000 2.33326261 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 -0.00000000 0.00000000 4.71313112 1
[/CIF]
| Cd2MoTa | Immm | 71 | orthorhombic | mmm | 11,336.656867 | false |
[CIF]
data_ZrInPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31871318
_cell_length_b 3.31871318
_cell_length_c 9.84008944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInPb2
_chemical_formula_sum 'Zr1 In1 Pb2'
_cell_volume 108.37733964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.92004472 1
Pb Pb1 1 1.65935659 1.65935659 7.57939295 1
Pb Pb2 1 1.65935659 1.65935659 2.26069649 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InPb2Zr | P4/mmm | 123 | tetragonal | 4/mmm | 9,506.306235 | false |
[CIF]
data_Ho(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91111586
_cell_length_b 5.91111586
_cell_length_c 5.91111586
_cell_angle_alpha 140.05991790
_cell_angle_beta 140.05991790
_cell_angle_gamma 57.76233314
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CuGe)2
_chemical_formula_sum 'Ho1 Cu2 Ge2'
_cell_volume 84.38014502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.01881600 -0.00000000 2.58795550 1
Cu Cu1 1 -0.00000000 2.01881600 2.58795550 1
Ge Ge2 1 0.00000000 0.00000000 6.40469111 1
Ge Ge3 1 0.00000000 -0.00000000 3.94713089 1
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cu2Ge2Ho | I4/mmm | 139 | tetragonal | 4/mmm | 8,605.78737 | false |
[CIF]
data_NbSnPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12939606
_cell_length_b 5.12939606
_cell_length_c 3.80245517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnPb2
_chemical_formula_sum 'Nb1 Sn1 Pb2'
_cell_volume 100.04527222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.00000000 2.56469803 1.90122758 1
Pb Pb2 1 2.56469803 0.00000000 1.90122758 1
Sn Sn3 1 2.56469803 2.56469803 0.00000000 1
[/CIF]
| NbPb2Sn | P4/mmm | 123 | tetragonal | 4/mmm | 10,390.542523 | false |
[CIF]
data_BaBeNbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12185065
_cell_length_b 5.12185065
_cell_length_c 5.12185065
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBeNbHg
_chemical_formula_sum 'Ba1 Be1 Nb1 Hg1'
_cell_volume 95.00921613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.81084767 1.81084767 1.81084767 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 5.43254300 5.43254300 5.43254300 1
Nb Nb3 1 3.62169533 3.62169533 3.62169533 1
[/CIF]
| BaBeHgNb | F-43m | 216 | cubic | -43m | 7,687.297752 | false |
[CIF]
data_TcF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22237201
_cell_length_b 8.94620930
_cell_length_c 10.89163462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcF4
_chemical_formula_sum 'Tc8 F32'
_cell_volume 508.86188600
_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
F F0 1 0.34067844 2.29927805 6.07362502 1
F F1 1 0.34067844 2.17382660 0.62780771 1
F F2 1 0.43304548 2.21270280 8.80986078 1
F F3 1 0.43304548 2.26040185 3.36404347 1
F F4 1 1.17543663 0.07404151 7.54375586 1
F F5 1 1.17543663 4.39906314 2.09793855 1
F F6 1 1.29199147 4.46115046 10.28258002 1
F F7 1 1.29199147 0.01195419 4.83676271 1
F F8 1 1.31919454 8.93425511 10.28258002 1
F F9 1 1.31919454 4.48505884 4.83676271 1
F F10 1 1.43574937 4.54714616 7.54375586 1
F F11 1 1.43574937 8.87216779 2.09793855 1
F F12 1 2.17814052 6.68580745 8.80986078 1
F F13 1 2.17814052 6.73350650 3.36404347 1
F F14 1 2.27050757 6.77238270 6.07362502 1
F F15 1 2.27050757 6.64693125 0.62780771 1
F F16 1 2.95186444 2.29927805 10.26382691 1
F F17 1 2.95186444 2.17382660 4.81800960 1
F F18 1 3.04423149 2.21270280 7.52759115 1
F F19 1 3.04423149 2.26040185 2.08177384 1
F F20 1 3.78662264 0.07404151 8.79369607 1
F F21 1 3.78662264 4.39906314 3.34787876 1
F F22 1 3.90317747 4.46115046 6.05487191 1
F F23 1 3.90317747 0.01195419 0.60905460 1
F F24 1 3.93038054 8.93425511 6.05487191 1
F F25 1 3.93038054 4.48505884 0.60905460 1
F F26 1 4.04693538 4.54714616 8.79369607 1
F F27 1 4.04693538 8.87216779 3.34787876 1
F F28 1 4.78932653 6.68580745 7.52759115 1
F F29 1 4.78932653 6.73350650 2.08177384 1
F F30 1 4.88169357 6.77238270 10.26382691 1
F F31 1 4.88169357 6.64693125 4.81800960 1
Tc Tc32 1 0.49454476 5.62082959 9.06939047 1
Tc Tc33 1 0.49454476 7.79848436 3.62357316 1
Tc Tc34 1 2.11664124 1.14772494 9.06939047 1
Tc Tc35 1 2.11664124 3.32537971 3.62357316 1
Tc Tc36 1 3.10573077 5.62082959 7.26806146 1
Tc Tc37 1 3.10573077 7.79848436 1.82224415 1
Tc Tc38 1 4.72782725 1.14772494 7.26806146 1
Tc Tc39 1 4.72782725 3.32537971 1.82224415 1
[/CIF]
| F32Tc8 | Pbca | 61 | orthorhombic | mmm | 4,565.922187 | false |
[CIF]
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.05742535
_cell_length_b 2.05742535
_cell_length_c 2.05742535
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
_chemical_formula_sum Be1
_cell_volume 6.70425260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
[/CIF]
| Be | Im-3m | 229 | cubic | m-3m | 2,232.177272 | false |
[CIF]
data_TiGeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90671414
_cell_length_b 2.90671414
_cell_length_c 7.19951870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGeIr2
_chemical_formula_sum 'Ti1 Ge1 Ir2'
_cell_volume 60.82864056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.45335707 1.45335707 5.52808981 1
Ir Ir1 1 0.00000000 0.00000000 7.05067477 1
Ir Ir2 1 1.45335707 1.45335707 1.85923899 1
Ti Ti3 1 0.00000000 0.00000000 3.56079318 1
[/CIF]
| GeIr2Ti | P4mm | 99 | tetragonal | 4mm | 13,784.201802 | false |
[CIF]
data_Ti2InPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91915490
_cell_length_b 2.91915490
_cell_length_c 8.16632417
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InPt
_chemical_formula_sum 'Ti2 In1 Pt1'
_cell_volume 69.58904829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.00000000 4.08316208 1
Ti Ti2 1 1.45957745 1.45957745 5.93465364 1
Ti Ti3 1 1.45957745 1.45957745 2.23167053 1
[/CIF]
| InPtTi2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,679.316521 | false |
[CIF]
data_BaLaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38055978
_cell_length_b 5.38055978
_cell_length_c 4.65069511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaSn2
_chemical_formula_sum 'Ba1 La1 Sn2'
_cell_volume 134.63959322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 2.69027989 2.69027989 0.00000000 1
Sn Sn2 1 2.69027989 0.00000000 2.32534756 1
Sn Sn3 1 0.00000000 2.69027989 2.32534756 1
[/CIF]
| BaLaSn2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,334.986409 | false |
[CIF]
data_Mg2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61442800
_cell_length_b 6.03049903
_cell_length_c 17.84751606
_cell_angle_alpha 81.54988999
_cell_angle_beta 85.10287056
_cell_angle_gamma 74.29411516
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg8 Si12'
_cell_volume 370.00417614
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 3.57766996 1.22091658 3.65343673 1
Mg Mg1 1 4.95800525 6.74169846 13.43850788 1
Mg Mg2 1 1.63318436 5.37381690 1.05194545 1
Mg Mg3 1 3.34139619 3.47463534 16.66006436 1
Mg Mg4 1 3.26947597 4.02020558 13.06866237 1
Mg Mg5 1 1.61900375 3.44414119 5.15537205 1
Mg Mg6 1 3.40227360 3.36468480 9.91670540 1
Mg Mg7 1 5.22566317 5.04221156 7.77045878 1
Si Si8 1 3.60412514 2.29582124 0.96435974 1
Si Si9 1 4.96772403 6.29811289 16.88381614 1
Si Si10 1 1.78748176 3.05578041 2.46045836 1
Si Si11 1 3.15033939 6.00038380 15.35144535 1
Si Si12 1 1.55983946 1.83086049 11.56547507 1
Si Si13 1 3.32923092 5.72064140 5.58481887 1
Si Si14 1 3.42863848 6.27873702 9.53483382 1
Si Si15 1 1.59370157 2.30911662 7.89354077 1
Si Si16 1 5.22981483 5.54743038 11.03137329 1
Si Si17 1 3.43662612 1.59941628 6.34060930 1
Si Si18 1 3.48431788 4.80315861 3.28605991 1
Si Si19 1 1.49116275 2.59118505 14.72139958 1
[/CIF]
| Mg8Si12 | P1 | 1 | triclinic | 1 | 2,385.162418 | false |
[CIF]
data_Sr2NbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79033873
_cell_length_b 3.79033873
_cell_length_c 9.69137906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbGa
_chemical_formula_sum 'Sr2 Nb1 Ga1'
_cell_volume 139.23282239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.54741942 1
Nb Nb1 1 1.89516937 1.89516937 6.34212238 1
Sr Sr2 1 0.00000000 0.00000000 9.08216744 1
Sr Sr3 1 1.89516937 1.89516937 3.25673841 1
[/CIF]
| GaNbSr2 | P4mm | 99 | tetragonal | 4mm | 4,029.547741 | false |
[CIF]
data_Na2TaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02722406
_cell_length_b 3.02722406
_cell_length_c 9.73716689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TaCl
_chemical_formula_sum 'Na2 Ta1 Cl1'
_cell_volume 89.23222970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 6.97962645 1
Na Na1 1 1.51361203 1.51361203 9.36048770 1
Na Na2 1 0.00000000 0.00000000 2.70367473 1
Ta Ta3 1 1.51361203 1.51361203 5.29912835 1
[/CIF]
| ClNa2Ta | P4mm | 99 | tetragonal | 4mm | 4,882.688632 | false |
[CIF]
data_TaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04291236
_cell_length_b 3.04291236
_cell_length_c 11.11506276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSn
_chemical_formula_sum 'Ta2 Sn2'
_cell_volume 89.12949393
_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
Sn Sn0 1 1.52145618 0.87841314 9.37471825 1
Sn Sn1 1 -0.00000000 1.75682627 1.74034451 1
Ta Ta2 1 1.52145618 0.87841314 4.30601722 1
Ta Ta3 1 -0.00000000 1.75682627 6.80904554 1
[/CIF]
| Sn2Ta2 | P-3m1 | 164 | trigonal | -3m | 11,165.633167 | false |
[CIF]
data_TaFeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06714980
_cell_length_b 4.32229948
_cell_length_c 5.28468881
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.24929148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeCl2
_chemical_formula_sum 'Ta1 Fe1 Cl2'
_cell_volume 69.64354155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.74454285 2.16114974 1.33010058 1
Cl Cl1 1 1.74734436 2.16114974 3.92318494 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 1.24594360 0.00000000 2.62664276 1
[/CIF]
| Cl2FeTa | P2/m | 10 | monoclinic | 2/m | 7,336.588571 | false |
[CIF]
data_BaGeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56392104
_cell_length_b 5.56392104
_cell_length_c 5.56392104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGeSb2
_chemical_formula_sum 'Ba1 Ge1 Sb2'
_cell_volume 121.79455623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 5.90142945 5.90142945 5.90142945 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 1.96714315 1.96714315 1.96714315 1
Sb Sb3 1 3.93428630 3.93428630 3.93428630 1
[/CIF]
| BaGeSb2 | F-43m | 216 | cubic | -43m | 6,182.812295 | false |
[CIF]
data_TaFeCoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28343571
_cell_length_b 4.28343571
_cell_length_c 4.28343571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeCoRu
_chemical_formula_sum 'Ta1 Fe1 Co1 Ru1'
_cell_volume 55.57273388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.54326966 4.54326966 4.54326966 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 1.51442322 1.51442322 1.51442322 1
Ta Ta3 1 3.02884644 3.02884644 3.02884644 1
[/CIF]
| CoFeRuTa | F-43m | 216 | cubic | -43m | 11,856.450782 | false |
[CIF]
data_CoP2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64320454
_cell_length_b 2.64320454
_cell_length_c 9.78179049
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2Cl
_chemical_formula_sum 'Co1 P2 Cl1'
_cell_volume 68.34077506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 4.89089525 1
P P2 1 1.32160227 1.32160227 6.41204808 1
P P3 1 1.32160227 1.32160227 3.36974241 1
[/CIF]
| ClCoP2 | P4/mmm | 123 | tetragonal | 4/mmm | 3,798.58507 | false |
[CIF]
data_Zr2TiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75598529
_cell_length_b 4.75598529
_cell_length_c 4.75598529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TiPt
_chemical_formula_sum 'Zr2 Ti1 Pt1'
_cell_volume 76.06879039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.36298945 3.36298945 3.36298945 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 5.04448418 5.04448418 5.04448418 1
Zr Zr3 1 1.68149473 1.68149473 1.68149472 1
[/CIF]
| PtTiZr2 | Fm-3m | 225 | cubic | m-3m | 9,286.221784 | false |
[CIF]
data_CdCo2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55138845
_cell_length_b 4.55138845
_cell_length_c 2.73630469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.93622382
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCo2Mo
_chemical_formula_sum 'Cd1 Co2 Mo1'
_cell_volume 55.45735165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 2.86624969 0.00000000 0.00000000 1
Co Co1 1 1.43312485 -1.76774924 1.36815234 1
Co Co2 1 1.43312485 1.76774924 1.36815234 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCo2Mo | Cmmm | 65 | orthorhombic | mmm | 9,768.406081 | false |
[CIF]
data_YVMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91823519
_cell_length_b 4.91823519
_cell_length_c 4.91823519
_cell_angle_alpha 146.19927524
_cell_angle_beta 118.03460501
_cell_angle_gamma 72.48339505
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVMo
_chemical_formula_sum 'Y1 V1 Mo1'
_cell_volume 57.43635684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 -0.00000000 0.00000000 0.14036767 1
V V1 1 -0.00000000 0.00000000 2.50460219 1
Y Y2 1 -0.00000000 0.00000000 5.28844126 1
[/CIF]
| MoVY | Imm2 | 44 | orthorhombic | mm2 | 6,817.412149 | false |
[CIF]
data_NaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88260500
_cell_length_b 3.88260500
_cell_length_c 3.88260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVO3
_chemical_formula_sum 'Na1 V1 O3'
_cell_volume 58.52880114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.00000000 0.00000000 1.94130250 1
O O2 1 0.00000000 1.94130250 0.00000000 1
O O3 1 1.94130250 0.00000000 0.00000000 1
V V4 1 1.94130250 1.94130250 1.94130250 1
[/CIF]
| NaO3V | Pm-3m | 221 | cubic | m-3m | 3,459.299407 | false |
[CIF]
data_ScBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68504651
_cell_length_b 4.68504651
_cell_length_c 4.68504651
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBe3
_chemical_formula_sum 'Sc2 Be6'
_cell_volume 102.83518173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.17126163 0.00000000 2.34252326 1
Be Be1 1 3.51378488 0.00000000 2.34252326 1
Be Be2 1 2.34252326 1.17126163 0.00000000 1
Be Be3 1 2.34252326 3.51378488 0.00000000 1
Be Be4 1 0.00000000 2.34252326 3.51378488 1
Be Be5 1 0.00000000 2.34252326 1.17126163 1
Sc Sc6 1 2.34252326 2.34252326 2.34252326 1
Sc Sc7 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be6Sc2 | Pm-3n | 223 | cubic | m-3m | 2,325.00759 | false |
[CIF]
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_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 -0.00000000 1.90081165 2.03148658 1
Mg Mg1 1 1.64615118 0.95040583 4.73981758 1
H H2 1 -0.00000000 1.90081165 5.41643992 1
H H3 1 1.64615118 0.95040583 2.70810892 1
[/CIF]
| H2Mg2 | P6_3mc | 186 | hexagonal | 6mm | 1,653.331181 | false |
[CIF]
data_ScTcHgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98588921
_cell_length_b 4.98588921
_cell_length_c 4.98588921
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTcHgBi
_chemical_formula_sum 'Sc1 Tc1 Hg1 Bi1'
_cell_volume 87.64211989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 5.28833411 5.28833411 5.28833410 1
Hg Hg1 1 3.52555607 3.52555607 3.52555607 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 1.76277804 1.76277804 1.76277804 1
[/CIF]
| BiHgScTc | F-43m | 216 | cubic | -43m | 10,485.783639 | false |
[CIF]
data_TaRe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96237613
_cell_length_b 2.96237613
_cell_length_c 7.22120418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRe2Cl
_chemical_formula_sum 'Ta1 Re2 Cl1'
_cell_volume 63.37092175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 5.31720668 1
Re Re1 1 1.48118806 1.48118806 0.13498727 1
Re Re2 1 0.00000000 0.00000000 1.69728389 1
Ta Ta3 1 1.48118806 1.48118806 3.68232843 1
[/CIF]
| ClRe2Ta | P4mm | 99 | tetragonal | 4mm | 15,429.002517 | false |
[CIF]
data_ZnCrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23336760
_cell_length_b 4.23336760
_cell_length_c 4.23336760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrPd
_chemical_formula_sum 'Zn1 Cr1 Pd1'
_cell_volume 53.64669211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 4.49016441 4.49016441 4.49016441 1
Zn Zn2 1 1.49672147 1.49672147 1.49672147 1
[/CIF]
| CrPdZn | F-43m | 216 | cubic | -43m | 6,927.214939 | false |
[CIF]
data_Ge2WCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83873178
_cell_length_b 4.81500295
_cell_length_c 5.31299944
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.32509715
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2WCl
_chemical_formula_sum 'Ge2 W1 Cl1'
_cell_volume 70.94699222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.67475975 0.00000000 4.58857618 1
Ge Ge1 1 1.71497557 2.40750148 4.48664911 1
Ge Ge2 1 1.63250754 0.00000000 1.81025317 1
W W3 1 0.23932652 2.40750148 2.09088727 1
[/CIF]
| ClGe2W | Pm | 6 | monoclinic | m | 8,532.95806 | false |
[CIF]
data_HfBeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76733597
_cell_length_b 2.76733597
_cell_length_c 6.41575538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.23770102
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeNi2
_chemical_formula_sum 'Hf1 Be1 Ni2'
_cell_volume 49.05438162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.00000000 0.00000000 3.20787769 1
Ni Ni2 1 1.90074036 0.00000000 5.15348656 1
Ni Ni3 1 1.90074036 0.00000000 1.26226882 1
[/CIF]
| BeHfNi2 | Cmmm | 65 | orthorhombic | mmm | 10,320.791922 | false |
[CIF]
data_ScMnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36754832
_cell_length_b 4.36754832
_cell_length_c 3.31743944
_cell_angle_alpha 96.34210917
_cell_angle_beta 96.34210917
_cell_angle_gamma 97.11608473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMnP2
_chemical_formula_sum 'Sc1 Mn1 P2'
_cell_volume 61.91353103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 2.89070987 -0.00000000 0.00000000 1
P P1 1 1.16851415 -1.63701518 1.63545415 1
P P2 1 1.16851415 1.63701518 1.63545415 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| MnP2Sc | C2/m | 12 | monoclinic | 2/m | 4,340.636002 | false |
[CIF]
data_Li(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09659166
_cell_length_b 7.09659166
_cell_length_c 7.09659166
_cell_angle_alpha 120.80120649
_cell_angle_beta 120.80120649
_cell_angle_gamma 88.61778264
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(CrS2)2
_chemical_formula_sum 'Li2 Cr4 S8'
_cell_volume 249.57774089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 3.50523876 2.53910494 1
Cr Cr2 1 -0.00000000 1.75261938 6.34776235 1
Cr Cr3 1 1.75261938 0.00000000 3.80865741 1
Cr Cr4 1 1.75261938 3.50523876 -1.26955247 1
Cr Cr5 1 3.50523876 1.75261938 1.26955247 1
S S6 1 3.50523876 1.87386559 -1.12218282 1
S S7 1 1.87386559 3.50523876 1.12218282 1
S S8 1 1.63137317 -0.00000000 6.20039270 1
S S9 1 3.50523876 1.63137317 3.66128776 1
S S10 1 3.50523876 -1.63137317 3.66128776 1
S S11 1 5.13661194 0.00000000 1.41692212 1
S S12 1 0.00000000 1.63137317 3.95602706 1
S S13 1 1.87386559 0.00000000 1.41692212 1
[/CIF]
| Cr4Li2S8 | I4_1/amd | 141 | tetragonal | 4/mmm | 3,182.893247 | false |
[CIF]
data_Na2TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61892897
_cell_length_b 5.61892897
_cell_length_c 5.61892897
_cell_angle_alpha 131.56859109
_cell_angle_beta 131.56859109
_cell_angle_gamma 70.91124974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TlAu
_chemical_formula_sum 'Na2 Tl1 Au1'
_cell_volume 97.24797526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 -0.00000000 2.30473309 2.28849151 1
Na Na2 1 2.30473310 -0.00000000 2.28849151 1
Tl Tl3 1 0.00000000 0.00000000 4.57698301 1
[/CIF]
| AuNa2Tl | I4/mmm | 139 | tetragonal | 4/mmm | 7,638.825239 | false |
[CIF]
data_Na4ScCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86569456
_cell_length_b 5.86569456
_cell_length_c 5.86569456
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4ScCo
_chemical_formula_sum 'Na4 Sc1 Co1'
_cell_volume 142.70636233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.07383620 2.07383620 2.07383620 1
Na Na1 1 3.12226932 3.12226932 5.17307548 1
Na Na2 1 3.12226932 5.17307548 3.12226932 1
Na Na3 1 5.17307548 3.12226932 3.12226932 1
Na Na4 1 5.17307548 5.17307548 5.17307548 1
Sc Sc5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CoNa4Sc | F-43m | 216 | cubic | -43m | 2,278.900222 | false |
[CIF]
data_GeIrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29909391
_cell_length_b 4.29909391
_cell_length_c 4.29909391
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeIrCl
_chemical_formula_sum 'Ge1 Ir1 Cl1'
_cell_volume 56.18440676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 4.55987769 4.55987769 4.55987769 1
Ir Ir2 1 1.51995923 1.51995923 1.51995923 1
[/CIF]
| ClGeIr | F-43m | 216 | cubic | -43m | 8,875.709754 | false |
[CIF]
data_BeAl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77425902
_cell_length_b 5.77425902
_cell_length_c 5.77425902
_cell_angle_alpha 140.21554754
_cell_angle_beta 140.21554754
_cell_angle_gamma 57.52616630
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAl2Bi
_chemical_formula_sum 'Be1 Al2 Bi1'
_cell_volume 78.15556616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.96470301 2.53090652 1
Al Al1 1 1.96470301 0.00000000 2.53090653 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 -0.00000000 0.00000000 5.06181305 1
[/CIF]
| Al2BeBi | I4/mmm | 139 | tetragonal | 4/mmm | 5,778.12968 | false |
[CIF]
data_VGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00485970
_cell_length_b 5.00485970
_cell_length_c 16.34232905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGa2
_chemical_formula_sum 'V8 Ga16'
_cell_volume 354.50992407
_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
Ga Ga0 1 0.00000000 2.88955709 10.24136681 1
Ga Ga1 1 2.50242985 1.44477855 6.10096224 1
Ga Ga2 1 2.50242985 1.44477855 2.07020228 1
Ga Ga3 1 -0.00000000 2.88955709 14.27212677 1
Ga Ga4 1 1.25121492 2.16716782 8.17116453 1
Ga Ga5 1 2.50242985 0.00000000 8.17116453 1
Ga Ga6 1 -1.25121492 2.16716782 8.17116453 1
Ga Ga7 1 1.25121492 2.16716782 0.00000000 1
Ga Ga8 1 2.50242985 0.00000000 0.00000000 1
Ga Ga9 1 -1.25121492 2.16716782 0.00000000 1
Ga Ga10 1 -1.30314567 3.64192860 12.25674679 1
Ga Ga11 1 0.00000000 1.38481408 12.25674679 1
Ga Ga12 1 1.30314567 3.64192860 12.25674679 1
Ga Ga13 1 3.80557552 0.69240704 4.08558226 1
Ga Ga14 1 2.50242985 2.94952156 4.08558226 1
Ga Ga15 1 1.19928418 0.69240704 4.08558226 1
V V16 1 0.00000000 0.00000000 9.69480987 1
V V17 1 0.00000000 0.00000000 6.64751918 1
V V18 1 0.00000000 0.00000000 1.52364534 1
V V19 1 0.00000000 0.00000000 14.81868371 1
V V20 1 0.00000000 2.88955709 5.56066801 1
V V21 1 2.50242985 1.44477855 10.78166104 1
V V22 1 2.50242985 1.44477855 13.73183254 1
V V23 1 -0.00000000 2.88955709 2.61049651 1
[/CIF]
| Ga16V8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 7,134.263052 | false |
[CIF]
data_MgMn2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40328333
_cell_length_b 3.40328333
_cell_length_c 6.32231018
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2Tl
_chemical_formula_sum 'Mg1 Mn2 Tl1'
_cell_volume 73.22712981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 1.70164166 1.70164166 1.48736387 1
Mn Mn2 1 1.70164166 1.70164166 4.83494631 1
Tl Tl3 1 0.00000000 0.00000000 3.16115509 1
[/CIF]
| MgMn2Tl | P4/mmm | 123 | tetragonal | 4/mmm | 7,677.47415 | false |
[CIF]
data_SrSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03050187
_cell_length_b 6.03050187
_cell_length_c 6.03050187
_cell_angle_alpha 146.99156032
_cell_angle_beta 146.99156032
_cell_angle_gamma 47.37627869
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiPt
_chemical_formula_sum 'Sr1 Si1 Pt1'
_cell_volume 64.83280798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000000 10.51306859 1
Si Si1 1 0.00000000 -0.00000000 4.19624277 1
Sr Sr2 1 0.00000000 0.00000000 7.38031521 1
[/CIF]
| PtSiSr | I4mm | 107 | tetragonal | 4mm | 7,960.179146 | false |
[CIF]
data_KV2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75660675
_cell_length_b 2.75660675
_cell_length_c 10.17185523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.38354183
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV2Ga
_chemical_formula_sum 'K1 V2 Ga1'
_cell_volume 77.15997683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.08592761 1
K K1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 1.89081962 0.00000000 3.26691875 1
V V3 1 1.89081962 0.00000000 6.90493648 1
[/CIF]
| GaKV2 | Cmmm | 65 | orthorhombic | mmm | 4,534.510455 | false |
[CIF]
data_Tl2RhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20195626
_cell_length_b 3.20195626
_cell_length_c 8.72377469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.75290661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2RhSe
_chemical_formula_sum 'Tl2 Rh1 Se1'
_cell_volume 89.39885385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.00000000 0.00000000 4.36188734 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 2.22922713 0.00000000 2.53205693 1
Tl Tl3 1 2.22922713 0.00000000 6.19171776 1
[/CIF]
| RhSeTl2 | Cmmm | 65 | orthorhombic | mmm | 10,970.69631 | false |
[CIF]
data_InFeSnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58011201
_cell_length_b 4.58011201
_cell_length_c 4.58011201
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFeSnOs
_chemical_formula_sum 'In1 Fe1 Sn1 Os1'
_cell_volume 67.93808471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 4.85794239 4.85794239 4.85794239 1
Os Os2 1 1.61931413 1.61931413 1.61931413 1
Sn Sn3 1 3.23862826 3.23862826 3.23862826 1
[/CIF]
| FeInOsSn | F-43m | 216 | cubic | -43m | 11,722.431113 | false |
[CIF]
data_Sc2TlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52261764
_cell_length_b 6.52261764
_cell_length_c 4.91159294
_cell_angle_alpha 111.45557034
_cell_angle_beta 111.45557034
_cell_angle_gamma 30.12473557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TlBr
_chemical_formula_sum 'Sc2 Tl1 Br1'
_cell_volume 97.05933358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.60674565 0.00000000 0.92120906 1
Sc Sc1 1 0.20240327 -0.00000000 0.13716626 1
Sc Sc2 1 2.14941023 0.00000000 3.53507834 1
Tl Tl3 1 5.14629101 0.00000000 2.22492638 1
[/CIF]
| BrSc2Tl | Cm | 8 | monoclinic | m | 6,401.983624 | false |
[CIF]
data_Be2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89635968
_cell_length_b 4.89635968
_cell_length_c 4.89635968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2TlSb
_chemical_formula_sum 'Be2 Tl1 Sb1'
_cell_volume 83.00513115
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 5.19337370 5.19337370 5.19337370 1
Sb Sb2 1 3.46224913 3.46224913 3.46224913 1
Tl Tl3 1 1.73112457 1.73112457 1.73112457 1
[/CIF]
| Be2SbTl | F-43m | 216 | cubic | -43m | 6,885.162925 | false |
[CIF]
data_TaNiBPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16665428
_cell_length_b 4.16665428
_cell_length_c 4.16665428
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNiBPd
_chemical_formula_sum 'Ta1 Ni1 B1 Pd1'
_cell_volume 51.15020795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 1.47313475 1.47313475 1.47313475 1
Ni Ni1 1 4.41940424 4.41940424 4.41940424 1
Pd Pd2 1 2.94626950 2.94626950 2.94626950 1
B B3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BNiPdTa | F-43m | 216 | cubic | -43m | 11,585.492736 | false |
[CIF]
data_TlGa4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52173486
_cell_length_b 5.52173486
_cell_length_c 5.52173486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGa4Pd
_chemical_formula_sum 'Tl1 Ga4 Pd1'
_cell_volume 119.04513400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 2.92221631 2.92221631 4.88669601 1
Ga Ga1 1 2.92221631 4.88669601 2.92221631 1
Ga Ga2 1 4.88669601 2.92221631 2.92221631 1
Ga Ga3 1 4.88669601 4.88669601 4.88669601 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
Tl Tl5 1 1.95222808 1.95222808 1.95222808 1
[/CIF]
| Ga4PdTl | F-43m | 216 | cubic | -43m | 8,225.553201 | false |
[CIF]
data_K2HfBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55740757
_cell_length_b 6.55740757
_cell_length_c 6.55740757
_cell_angle_alpha 129.77184109
_cell_angle_beta 129.77184109
_cell_angle_gamma 73.77177839
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HfBr
_chemical_formula_sum 'K2 Hf1 Br1'
_cell_volume 162.49919852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.00000000 0.00000000 5.24482773 1
K K2 1 0.00000000 2.78310763 2.62241387 1
K K3 1 2.78310763 -0.00000000 2.62241387 1
[/CIF]
| BrHfK2 | I4/mmm | 139 | tetragonal | 4/mmm | 3,439.535984 | false |
[CIF]
data_HfInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61178113
_cell_length_b 4.61178113
_cell_length_c 4.61178113
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInRu2
_chemical_formula_sum 'Hf1 In1 Ru2'
_cell_volume 69.35712237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.89153257 4.89153257 4.89153257 1
In In1 1 3.26102171 3.26102171 3.26102171 1
Ru Ru2 1 1.63051085 1.63051085 1.63051086 1
Ru Ru3 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| HfInRu2 | F-43m | 216 | cubic | -43m | 11,861.950602 | false |
[CIF]
data_YNbB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18653897
_cell_length_b 6.18653897
_cell_length_c 6.18653897
_cell_angle_alpha 32.33273567
_cell_angle_beta 32.33273567
_cell_angle_gamma 32.33273567
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNbB2
_chemical_formula_sum 'Y1 Nb1 B2'
_cell_volume 60.20966560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.44400088 1
B B1 1 0.00000000 0.00000000 4.13027665 1
Nb Nb2 1 -0.00000000 0.00000000 8.78713877 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B2NbY | R-3m | 166 | trigonal | -3m | 5,614.471311 | false |
[CIF]
data_BaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26697369
_cell_length_b 8.26697369
_cell_length_c 8.26697369
_cell_angle_alpha 147.78146180
_cell_angle_beta 147.78146180
_cell_angle_gamma 46.20807728
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPt2
_chemical_formula_sum 'Ba2 Pt4'
_cell_volume 160.03776470
_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 0.00000000 0.00000000 1
Ba Ba1 1 -0.00000000 2.29383786 3.80195574 1
Pt Pt2 1 2.29383786 -0.00000000 2.49147999 1
Pt Pt3 1 2.29383786 0.00000000 5.11243149 1
Pt Pt4 1 0.00000000 -0.00000000 6.29343573 1
Pt Pt5 1 0.00000000 -0.00000000 8.91438723 1
[/CIF]
| Ba2Pt4 | I4_1/amd | 141 | tetragonal | 4/mmm | 10,946.491993 | false |
[CIF]
data_BeNb2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74163565
_cell_length_b 7.74163565
_cell_length_c 7.74163565
_cell_angle_alpha 22.92420862
_cell_angle_beta 22.92420862
_cell_angle_gamma 22.92420862
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNb2Tc
_chemical_formula_sum 'Be1 Nb2 Tc1'
_cell_volume 61.77681846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 -0.00000000 -0.00000000 16.78346582 1
Nb Nb2 1 -0.00000000 0.00000000 5.82174634 1
Tc Tc3 1 0.00000000 0.00000000 11.30260608 1
[/CIF]
| BeNb2Tc | R-3m | 166 | trigonal | -3m | 7,895.389376 | false |
[CIF]
data_TiTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52405147
_cell_length_b 4.52405147
_cell_length_c 3.18430223
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTlZn
_chemical_formula_sum 'Ti1 Tl1 Zn1'
_cell_volume 56.44168706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 3.13827152 1
Tl Tl1 1 2.26202573 1.30598117 1.31327699 1
Zn Zn2 1 0.00000000 2.61196233 1.91705595 1
[/CIF]
| TiTlZn | P3m1 | 156 | trigonal | 3m | 9,344.82206 | false |
[CIF]
data_CaAg2H4C4S4(N2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.05945696
_cell_length_b 12.05945696
_cell_length_c 7.73851235
_cell_angle_alpha 98.67567861
_cell_angle_beta 98.67567861
_cell_angle_gamma 36.53659758
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAg2H4C4S4(N2O)2
_chemical_formula_sum 'Ca2 Ag4 H8 C8 S8 N8 O4'
_cell_volume 661.49376303
_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
Ag Ag0 1 16.04712504 -0.62015291 1.73855792 1
Ag Ag1 1 15.43250433 0.62015291 5.55868681 1
Ag Ag2 1 5.62693155 0.62015291 5.90169985 1
Ag Ag3 1 6.24155227 -0.62015291 2.08157096 1
C C4 1 13.18618789 0.38627714 3.17839094 1
C C5 1 12.57156717 -0.38627714 6.99851983 1
C C6 1 3.09916750 0.40738998 1.29707342 1
C C7 1 2.48454679 -0.40738998 5.11720231 1
C C8 1 19.18950980 0.40738998 2.52305547 1
C C9 1 18.57488909 -0.40738998 6.34318436 1
C C10 1 8.48786870 -0.38627714 4.46186684 1
C C11 1 9.10248942 0.38627714 0.64173795 1
Ca Ca12 1 10.52971794 -3.15291349 5.73019333 1
Ca Ca13 1 11.14433865 3.15291349 1.91006444 1
H H14 1 11.48334003 -1.67294295 0.46138791 1
H H15 1 10.86871932 1.67294295 4.28151680 1
H H16 1 12.31828654 -2.11014295 3.53355420 1
H H17 1 11.70366583 2.11014295 7.35368309 1
H H18 1 9.97039077 -2.11014295 0.28657469 1
H H19 1 9.35577005 2.11014295 4.10670357 1
H H20 1 10.80533727 -1.67294295 3.35874098 1
H H21 1 10.19071656 1.67294295 7.17886987 1
N N22 1 12.41780389 1.20745717 2.81162220 1
N N23 1 11.80318318 -1.20745717 6.63175109 1
N N24 1 2.00084578 0.15187999 1.64179803 1
N N25 1 1.38622507 -0.15187999 5.46192692 1
N N26 1 20.28783152 0.15187999 2.17833086 1
N N27 1 19.67321081 -0.15187999 5.99845974 1
N N28 1 9.25625270 -1.20745717 4.82863558 1
N N29 1 9.87087341 1.20745717 1.00850669 1
O O30 1 11.39186570 -2.45056290 3.46091865 1
O O31 1 10.77724499 2.45056290 7.28104754 1
O O32 1 10.28219089 2.45056290 4.17933912 1
O O33 1 10.89681161 -2.45056290 0.35921023 1
S S34 1 14.21704873 -0.78486286 3.68943724 1
S S35 1 13.60242802 0.78486286 7.50956613 1
S S36 1 4.61691282 0.79737002 0.78158508 1
S S37 1 4.00229210 -0.79737002 4.60171397 1
S S38 1 17.67176449 0.79737002 3.03854381 1
S S39 1 17.05714378 -0.79737002 6.85867270 1
S S40 1 7.45700786 0.78486286 3.95082054 1
S S41 1 8.07162857 -0.78486286 0.13069165 1
[/CIF]
| C8H8Ag4Ca2N8O4S8 | C2/c | 15 | monoclinic | 2/m | 2,631.656966 | false |
[CIF]
data_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73820800
_cell_length_b 2.73820800
_cell_length_c 2.73820800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BIr
_chemical_formula_sum 'B1 Ir1'
_cell_volume 20.53048953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 1.36910400 1.36910400 1.36910400 1
[/CIF]
| BIr | Pm-3m | 221 | cubic | m-3m | 16,421.231704 | false |
[CIF]
data_Zr2BeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95805493
_cell_length_b 3.95805493
_cell_length_c 6.11337222
_cell_angle_alpha 107.35028681
_cell_angle_beta 107.35028681
_cell_angle_gamma 57.38194351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2BeGe
_chemical_formula_sum 'Zr2 Be1 Ge1'
_cell_volume 75.86383217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 2.43296766 -0.00000000 2.87463915 1
Zr Zr2 1 4.70033087 0.00000000 1.35743289 1
Zr Zr3 1 0.16560444 0.00000000 4.39184541 1
[/CIF]
| BeGeZr2 | C2/m | 12 | monoclinic | 2/m | 5,780.734471 | false |
[CIF]
data_MnFe2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37513288
_cell_length_b 4.37513288
_cell_length_c 4.37513288
_cell_angle_alpha 131.58573431
_cell_angle_beta 131.58573431
_cell_angle_gamma 70.88410673
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe2Os
_chemical_formula_sum 'Mn1 Fe2 Os1'
_cell_volume 45.88576104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 -0.00000000 3.56443126 1
Fe Fe1 1 -0.00000000 1.79396453 1.78221563 1
Mn Mn2 1 -0.00000000 -0.00000000 0.00000000 1
Os Os3 1 1.79396453 0.00000000 1.78221563 1
[/CIF]
| Fe2MnOs | I-4m2 | 119 | tetragonal | -42m | 12,914.174497 | false |
[CIF]
data_YFeNiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53899638
_cell_length_b 4.53899638
_cell_length_c 4.53899638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeNiPt
_chemical_formula_sum 'Y1 Fe1 Ni1 Pt1'
_cell_volume 66.12482128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 4.81433268 4.81433268 4.81433268 1
Pt Pt2 1 3.20955512 3.20955512 3.20955512 1
Y Y3 1 1.60477756 1.60477756 1.60477756 1
[/CIF]
| FeNiPtY | F-43m | 216 | cubic | -43m | 10,007.917079 | false |
[CIF]
data_BaW2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19062414
_cell_length_b 6.19062414
_cell_length_c 2.90082611
_cell_angle_alpha 100.75902824
_cell_angle_beta 100.75902824
_cell_angle_gamma 123.80384398
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaW2Au
_chemical_formula_sum 'Ba1 W2 Au1'
_cell_volume 84.81087508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.91567433 -0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 0.88295052 2.73050684 1.33161683 1
W W3 1 0.88295052 -2.73050684 1.33161683 1
[/CIF]
| AuBaW2 | C2/m | 12 | monoclinic | 2/m | 13,744.163516 | false |
[CIF]
data_SrTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12589553
_cell_length_b 5.12589553
_cell_length_c 4.62682860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTl2Cd
_chemical_formula_sum 'Sr1 Tl2 Cd1'
_cell_volume 121.56901916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 2.56294777 2.56294777 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.00000000 2.56294777 2.31341430 1
Tl Tl3 1 2.56294777 0.00000000 2.31341430 1
[/CIF]
| CdSrTl2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,315.705806 | false |
[CIF]
data_Na2TcW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75224833
_cell_length_b 4.75224833
_cell_length_c 6.53039414
_cell_angle_alpha 90.62089613
_cell_angle_beta 90.62089613
_cell_angle_gamma 31.48589158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TcW
_chemical_formula_sum 'Na2 Tc1 W1'
_cell_volume 77.02304147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00792865 0.00000000 0.02205703 1
Na Na1 1 2.23095260 0.00000000 4.86841024 1
Tc Tc2 1 4.55418962 -0.00000000 2.96731764 1
W W3 1 6.81859773 0.00000000 1.93718544 1
[/CIF]
| Na2TcW | Cm | 8 | monoclinic | m | 7,086.995276 | false |
[CIF]
data_Tc2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69580379
_cell_length_b 7.69580379
_cell_length_c 7.69580379
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2Ni
_chemical_formula_sum 'Tc16 Ni8'
_cell_volume 322.29009803
_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
Ni Ni0 1 9.94758639 9.94758639 9.94758639 1
Ni Ni1 1 6.37767876 6.37767876 9.94758639 1
Ni Ni2 1 6.37767876 9.94758639 6.37767876 1
Ni Ni3 1 9.94758639 6.37767876 6.37767876 1
Ni Ni4 1 3.65680124 3.65680124 3.65680124 1
Ni Ni5 1 7.22670886 7.22670886 3.65680124 1
Ni Ni6 1 7.22670886 3.65680124 7.22670886 1
Ni Ni7 1 3.65680124 7.22670886 7.22670886 1
Tc Tc8 1 1.36043876 4.08131629 4.08131629 1
Tc Tc9 1 4.08131629 1.36043876 4.08131629 1
Tc Tc10 1 4.08131629 4.08131629 1.36043876 1
Tc Tc11 1 1.36043876 1.36043876 1.36043876 1
Tc Tc12 1 5.44175505 5.44175505 7.46160305 1
Tc Tc13 1 5.44175505 7.46160305 5.44175505 1
Tc Tc14 1 7.46160305 5.44175505 5.44175505 1
Tc Tc15 1 3.42190705 5.44175505 5.44175505 1
Tc Tc16 1 5.44175505 3.42190705 5.44175505 1
Tc Tc17 1 5.44175505 5.44175505 3.42190705 1
Tc Tc18 1 8.16263257 8.16263257 6.14278457 1
Tc Tc19 1 8.16263257 6.14278457 8.16263258 1
Tc Tc20 1 6.14278457 8.16263257 8.16263258 1
Tc Tc21 1 10.18248058 8.16263257 8.16263257 1
Tc Tc22 1 8.16263258 10.18248058 8.16263257 1
Tc Tc23 1 8.16263257 8.16263257 10.18248058 1
[/CIF]
| Ni8Tc16 | Fd-3m | 227 | cubic | m-3m | 10,572.782827 | false |
[CIF]
data_NaYPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82062836
_cell_length_b 4.82062836
_cell_length_c 4.82062836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYPd2
_chemical_formula_sum 'Na1 Y1 Pd2'
_cell_volume 79.21290768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 5.11304850 5.11304850 5.11304850 1
Pd Pd2 1 1.70434950 1.70434950 1.70434950 1
Y Y3 1 3.40869900 3.40869900 3.40869900 1
[/CIF]
| NaPd2Y | Fm-3m | 225 | cubic | m-3m | 6,807.428208 | false |
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