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_Te3MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28032102
_cell_length_b 5.28032102
_cell_length_c 5.28032102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoC
_chemical_formula_sum 'Te3 Mo1 C1'
_cell_volume 147.22480220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.64016051 2.64016051 2.64016051 1
Te Te1 1 2.64016051 0.00000000 2.64016051 1
Te Te2 1 2.64016051 2.64016051 0.00000000 1
Te Te3 1 0.00000000 2.64016051 2.64016051 1
C C4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CMoTe3 | Pm-3m | 221 | cubic | m-3m | 5,535.371132 | false |
[CIF]
data_LiCoS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35236947
_cell_length_b 4.35236947
_cell_length_c 4.35236947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoS3
_chemical_formula_sum 'Li1 Co1 S3'
_cell_volume 82.44745717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 2.17618474 0.00000000 1
S S1 1 0.00000000 0.00000000 2.17618474 1
S S2 1 2.17618474 0.00000000 0.00000000 1
Co Co3 1 2.17618474 2.17618474 2.17618474 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CoLiS3 | Pm-3m | 221 | cubic | m-3m | 3,264.166525 | false |
[CIF]
data_AcPa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03884391
_cell_length_b 4.03884391
_cell_length_c 4.03884391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPa
_chemical_formula_sum 'Ac1 Pa1'
_cell_volume 65.88267248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 2.01942195 2.01942195 2.01942195 1
[/CIF]
| AcPa | Pm-3m | 221 | cubic | m-3m | 11,544.56011 | false |
[CIF]
data_MgVMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85260053
_cell_length_b 9.85260053
_cell_length_c 9.85260053
_cell_angle_alpha 16.13224016
_cell_angle_beta 16.13224016
_cell_angle_gamma 16.13224016
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVMo2
_chemical_formula_sum 'Mg1 V1 Mo2'
_cell_volume 64.36944614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 0.00000000 0.00000000 7.20754872 1
Mo Mo2 1 0.00000000 0.00000000 21.95970645 1
V V3 1 -0.00000000 -0.00000000 14.58362759 1
[/CIF]
| MgMo2V | R-3m | 166 | trigonal | -3m | 6,892.09613 | false |
[CIF]
data_Tl2FeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13558736
_cell_length_b 3.13558736
_cell_length_c 9.03615356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2FeSb
_chemical_formula_sum 'Tl2 Fe1 Sb1'
_cell_volume 88.84263131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 4.51807678 1
Tl Tl2 1 1.56779368 1.56779368 7.27962326 1
Tl Tl3 1 1.56779368 1.56779368 1.75653030 1
[/CIF]
| FeSbTl2 | P4/mmm | 123 | tetragonal | 4/mmm | 10,959.749109 | false |
[CIF]
data_MgHgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38618968
_cell_length_b 4.38618968
_cell_length_c 3.86963339
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHgP2
_chemical_formula_sum 'Mg1 Hg1 P2'
_cell_volume 74.44656076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 2.19309484 2.19309484 0.00000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.00000000 2.19309484 1.93481670 1
P P3 1 2.19309484 0.00000000 1.93481670 1
[/CIF]
| HgMgP2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,398.055359 | false |
[CIF]
data_Sc2TeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73268486
_cell_length_b 3.73268486
_cell_length_c 6.00814758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TeW
_chemical_formula_sum 'Sc2 Te1 W1'
_cell_volume 83.71113707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 5.84272393 1
Sc Sc1 1 1.86634243 1.86634243 1.55377822 1
Te Te2 1 0.00000000 0.00000000 2.92197864 1
W W3 1 1.86634243 1.86634243 4.70188816 1
[/CIF]
| Sc2TeW | P4mm | 99 | tetragonal | 4mm | 7,961.437889 | false |
[CIF]
data_BaNaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89521642
_cell_length_b 3.89521642
_cell_length_c 7.54037693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaGa2
_chemical_formula_sum 'Ba1 Na1 Ga2'
_cell_volume 114.40795968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.77018846 1
Ga Ga1 1 1.94760821 1.94760821 6.13141731 1
Ga Ga2 1 1.94760821 1.94760821 1.40895962 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaGa2Na | P4/mmm | 123 | tetragonal | 4/mmm | 4,350.814318 | false |
[CIF]
data_LaScTaBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78390693
_cell_length_b 4.78390693
_cell_length_c 4.78390693
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScTaBe
_chemical_formula_sum 'La1 Sc1 Ta1 Be1'
_cell_volume 77.41643489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 3.38273303 3.38273303 3.38273303 1
Sc Sc2 1 1.69136651 1.69136651 1.69136651 1
Ta Ta3 1 5.07409954 5.07409955 5.07409955 1
[/CIF]
| BeLaScTa | F-43m | 216 | cubic | -43m | 8,018.26011 | false |
[CIF]
data_V3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33367200
_cell_length_b 9.33367200
_cell_length_c 4.63627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3S
_chemical_formula_sum 'V24 S8'
_cell_volume 403.90011535
_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
V V0 1 5.50640913 0.83957313 2.31813600 1
V V1 1 8.49409887 3.82726287 0.00000000 1
V V2 1 2.77908217 7.44591817 0.00000000 1
V V3 1 1.88775383 6.55458983 2.31813600 1
V V4 1 7.96306894 0.00000000 3.47720400 1
V V5 1 1.37060306 0.00000000 3.47720400 1
V V6 1 8.49409887 5.50640913 2.31813600 1
V V7 1 5.50640913 8.49409887 0.00000000 1
V V8 1 6.55458983 7.44591817 2.31813600 1
V V9 1 7.44591817 2.77908217 2.31813600 1
V V10 1 3.29623294 4.66683600 3.47720400 1
V V11 1 0.83957313 5.50640913 0.00000000 1
V V12 1 6.03743906 4.66683600 3.47720400 1
V V13 1 3.82726287 8.49409887 2.31813600 1
V V14 1 0.00000000 1.37060306 1.15906800 1
V V15 1 0.83957313 3.82726287 2.31813600 1
V V16 1 1.88775383 2.77908217 0.00000000 1
V V17 1 3.82726287 0.83957313 0.00000000 1
V V18 1 4.66683600 3.29623294 1.15906800 1
V V19 1 0.00000000 7.96306894 1.15906800 1
V V20 1 6.55458983 1.88775383 0.00000000 1
V V21 1 7.44591817 6.55458983 0.00000000 1
V V22 1 4.66683600 6.03743906 1.15906800 1
V V23 1 2.77908217 1.88775383 2.31813600 1
S S24 1 1.95600164 0.00000000 1.15906800 1
S S25 1 7.37767036 0.00000000 1.15906800 1
S S26 1 6.62283764 4.66683600 1.15906800 1
S S27 1 2.71083436 4.66683600 1.15906800 1
S S28 1 4.66683600 2.71083436 3.47720400 1
S S29 1 0.00000000 1.95600164 3.47720400 1
S S30 1 4.66683600 6.62283764 3.47720400 1
S S31 1 0.00000000 7.37767036 3.47720400 1
[/CIF]
| S8V24 | P4_2/nbc | 133 | tetragonal | 4/mmm | 6,081.03293 | false |
[CIF]
data_YZrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61394183
_cell_length_b 3.61394183
_cell_length_c 6.14808813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZrSi2
_chemical_formula_sum 'Y1 Zr1 Si2'
_cell_volume 80.29756951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 1.80697092 1.80697092 4.32058928 1
Si Si1 1 1.80697092 1.80697092 1.82749885 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.00000000 0.00000000 3.07404406 1
[/CIF]
| Si2YZr | P4/mmm | 123 | tetragonal | 4/mmm | 4,886.658404 | false |
[CIF]
data_K2WCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04136158
_cell_length_b 10.04136158
_cell_length_c 10.04136158
_cell_angle_alpha 158.71868696
_cell_angle_beta 157.50833451
_cell_angle_gamma 31.15788065
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2WCl
_chemical_formula_sum 'K2 W1 Cl1'
_cell_volume 140.47702232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 15.44542396 1
K K1 1 -0.00000000 1.95825616 8.26018624 1
K K2 1 0.00000000 0.00000000 4.21106115 1
W W3 1 0.00000000 1.95825616 1.10069487 1
[/CIF]
| ClK2W | Imm2 | 44 | orthorhombic | mm2 | 3,516.540247 | false |
[CIF]
data_TcOsAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73960858
_cell_length_b 2.73960858
_cell_length_c 9.91707365
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.35491355
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcOsAu2
_chemical_formula_sum 'Tc1 Os1 Au2'
_cell_volume 65.50197385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.40372280 0.00000000 2.46965817 1
Au Au1 1 1.40372280 0.00000000 7.44741548 1
Os Os2 1 0.00000000 0.00000000 4.95853683 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Au2OsTc | Cmmm | 65 | orthorhombic | mmm | 17,316.475432 | false |
[CIF]
data_BeNbHgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93377636
_cell_length_b 4.93377636
_cell_length_c 4.93377636
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNbHgBi
_chemical_formula_sum 'Be1 Nb1 Hg1 Bi1'
_cell_volume 84.92261934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 5.23306008 5.23306008 5.23306008 1
Hg Hg2 1 3.48870672 3.48870672 3.48870672 1
Nb Nb3 1 1.74435336 1.74435336 1.74435336 1
[/CIF]
| BeBiHgNb | F-43m | 216 | cubic | -43m | 10,001.427301 | false |
[CIF]
data_ZnBiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70510320
_cell_length_b 6.50196124
_cell_length_c 3.41171491
_cell_angle_alpha 78.35262465
_cell_angle_beta 71.75672573
_cell_angle_gamma 29.89064962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBiAs
_chemical_formula_sum 'Zn1 Bi1 As1'
_cell_volume 69.63380971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 2.11623364 2.67607059 0.40024666 1
Bi Bi1 1 2.11623364 2.67607059 3.96643738 1
Zn Zn2 1 2.11623364 2.67607059 7.92917788 1
[/CIF]
| AsBiZn | Fmm2 | 42 | orthorhombic | mm2 | 8,329.235592 | false |
[CIF]
data_MgRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39097576
_cell_length_b 4.39097576
_cell_length_c 3.49541028
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRh2Pb
_chemical_formula_sum 'Mg1 Rh2 Pb1'
_cell_volume 67.39384557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 2.19548788 2.19548788 0.00000000 1
Rh Rh2 1 2.19548788 0.00000000 1.74770514 1
Rh Rh3 1 0.00000000 2.19548788 1.74770514 1
[/CIF]
| MgPbRh2 | P4/mmm | 123 | tetragonal | 4/mmm | 10,775.172367 | false |
[CIF]
data_YCr2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03256688
_cell_length_b 3.03256688
_cell_length_c 6.95791211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCr2Os
_chemical_formula_sum 'Y1 Cr2 Os1'
_cell_volume 63.98817350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 1.51628344 1.51628344 0.45499151 1
Cr Cr1 1 0.00000000 0.00000000 1.65992126 1
Os Os2 1 1.51628344 1.51628344 3.07222734 1
Y Y3 1 0.00000000 0.00000000 5.24972806 1
[/CIF]
| Cr2OsY | P4mm | 99 | tetragonal | 4mm | 9,942.571872 | false |
[CIF]
data_TiFe2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89737595
_cell_length_b 8.89737595
_cell_length_c 8.89737595
_cell_angle_alpha 16.87912344
_cell_angle_beta 16.87912344
_cell_angle_gamma 16.87912344
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2Cu
_chemical_formula_sum 'Ti1 Fe2 Cu1'
_cell_volume 51.79643990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 13.15301577 1
Fe Fe1 1 0.00000000 0.00000000 6.49547189 1
Fe Fe2 1 0.00000000 0.00000000 19.81055964 1
Ti Ti3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| CuFe2Ti | R-3m | 166 | trigonal | -3m | 7,152.446154 | false |
[CIF]
data_MgNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66541447
_cell_length_b 3.66541447
_cell_length_c 3.66541447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiO3
_chemical_formula_sum 'Mg1 Ni1 O3'
_cell_volume 49.24580828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 1.83270724 1.83270724 1.83270724 1
O O2 1 0.00000000 1.83270724 1.83270724 1
O O3 1 1.83270724 0.00000000 1.83270724 1
O O4 1 1.83270724 1.83270724 0.00000000 1
[/CIF]
| MgNiO3 | Pm-3m | 221 | cubic | m-3m | 4,417.126645 | false |
[CIF]
data_Ag3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95173308
_cell_length_b 4.95173308
_cell_length_c 4.95173308
_cell_angle_alpha 131.09098696
_cell_angle_beta 131.09098696
_cell_angle_gamma 71.66855969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3Rh
_chemical_formula_sum 'Ag3 Rh1'
_cell_volume 67.47426518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.04987188 -0.00000000 2.00721892 1
Ag Ag1 1 -0.00000000 2.04987188 2.00721892 1
Ag Ag2 1 0.00000000 0.00000000 4.01443783 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ag3Rh | I4/mmm | 139 | tetragonal | 4/mmm | 10,496.39713 | false |
[CIF]
data_ZrInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17018804
_cell_length_b 6.17018804
_cell_length_c 6.17018804
_cell_angle_alpha 138.76992306
_cell_angle_beta 138.76992306
_cell_angle_gamma 59.72584820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInSb2
_chemical_formula_sum 'Zr1 In1 Sb2'
_cell_volume 101.01475723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 2.17244500 -0.00000000 2.67545258 1
Sb Sb1 1 0.00000000 -0.00000000 5.35090515 1
Sb Sb2 1 -0.00000000 2.17244500 2.67545258 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InSb2Zr | I-4m2 | 119 | tetragonal | -42m | 7,390.160451 | false |
[CIF]
data_ScInIrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61977272
_cell_length_b 4.61977272
_cell_length_c 4.61977272
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInIrPt
_chemical_formula_sum 'Sc1 In1 Ir1 Pt1'
_cell_volume 69.71830710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.26667262 3.26667262 3.26667262 1
Ir Ir1 1 1.63333631 1.63333631 1.63333631 1
Pt Pt2 1 4.90000893 4.90000893 4.90000893 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InIrPtSc | F-43m | 216 | cubic | -43m | 13,030.13945 | false |
[CIF]
data_ZnInAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59664040
_cell_length_b 4.59664040
_cell_length_c 4.59664040
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnInAs
_chemical_formula_sum 'Zn1 In1 As1'
_cell_volume 68.67625309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.87547340 4.87547340 4.87547340 1
In In1 1 1.62515780 1.62515780 1.62515780 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsInZn | F-43m | 216 | cubic | -43m | 6,168.596034 | false |
[CIF]
data_InRe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53198970
_cell_length_b 4.53198970
_cell_length_c 4.53198970
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRe2Se
_chemical_formula_sum 'In1 Re2 Se1'
_cell_volume 65.81907052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.20460065 3.20460065 3.20460065 1
Re Re1 1 4.80690098 4.80690098 4.80690098 1
Re Re2 1 1.60230033 1.60230033 1.60230033 1
Se Se3 1 0.00000000 -0.00000000 0.00000000 1
[/CIF]
| InRe2Se | Fm-3m | 225 | cubic | m-3m | 14,284.369679 | false |
[CIF]
data_Tl2NiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51176629
_cell_length_b 5.51176629
_cell_length_c 5.51176629
_cell_angle_alpha 143.19305564
_cell_angle_beta 121.52201589
_cell_angle_gamma 71.12619073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2NiAg
_chemical_formula_sum 'Tl2 Ni1 Ag1'
_cell_volume 84.02021146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.48368707 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 -0.00000000 2.69224211 2.48007869 1
Tl Tl3 1 1.74010066 0.00000000 2.00360838 1
[/CIF]
| AgNiTl2 | Immm | 71 | orthorhombic | mmm | 11,370.537346 | false |
[CIF]
data_BeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28655249
_cell_length_b 4.28655249
_cell_length_c 3.54714005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.12904038
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNi
_chemical_formula_sum 'Be2 Ni2'
_cell_volume 36.32475066
_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 1.24864974 -3.46336700 2.66035504 1
Be Be1 1 1.24864974 3.46336700 0.88678501 1
Ni Ni2 1 1.24864974 -1.26418961 2.66035504 1
Ni Ni3 1 1.24864974 1.26418961 0.88678501 1
[/CIF]
| Be2Ni2 | Cmcm | 63 | orthorhombic | mmm | 6,190.146492 | false |
[CIF]
data_ScRe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78073664
_cell_length_b 3.78073664
_cell_length_c 4.46916939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRe2Ir
_chemical_formula_sum 'Sc1 Re2 Ir1'
_cell_volume 63.88217113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.89036832 1.89036832 0.00000000 1
Re Re1 1 1.89036832 0.00000000 2.23458470 1
Re Re2 1 0.00000000 1.89036832 2.23458470 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrRe2Sc | P4/mmm | 123 | tetragonal | 4/mmm | 15,845.46774 | false |
[CIF]
data_SbMoBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30011386
_cell_length_b 7.30011386
_cell_length_c 7.30011386
_cell_angle_alpha 154.66327681
_cell_angle_beta 154.66327681
_cell_angle_gamma 36.13625412
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbMoBr
_chemical_formula_sum 'Sb1 Mo1 Br1'
_cell_volume 71.15312952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.22910882 1
Mo Mo1 1 0.00000000 -0.00000000 4.70952888 1
Sb Sb2 1 0.00000000 0.00000000 9.82189685 1
[/CIF]
| BrMoSb | I4mm | 107 | tetragonal | 4mm | 6,945.812258 | false |
[CIF]
data_TiZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21846613
_cell_length_b 5.21846613
_cell_length_c 6.99827320
_cell_angle_alpha 107.76107977
_cell_angle_beta 107.76107977
_cell_angle_gamma 30.63382865
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn2
_chemical_formula_sum 'Ti2 Zn4'
_cell_volume 92.12465165
_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
Ti Ti0 1 6.36225637 -0.00000000 5.98414319 1
Ti Ti1 1 1.49051575 -0.00000000 0.65487284 1
Zn Zn2 1 4.20361341 -0.00000000 1.60744809 1
Zn Zn3 1 7.50249855 -0.00000000 3.05461921 1
Zn Zn4 1 0.35027356 -0.00000000 3.58439682 1
Zn Zn5 1 3.64915871 0.00000000 5.03156794 1
[/CIF]
| Ti2Zn4 | C2/m | 12 | monoclinic | 2/m | 6,439.473182 | false |
[CIF]
data_Ca2AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13764849
_cell_length_b 5.13764849
_cell_length_c 5.13764849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCr
_chemical_formula_sum 'Ca2 Al1 Cr1'
_cell_volume 95.89107005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 -0.00000000 0.00000000 1
Ca Ca1 1 3.63286609 3.63286609 3.63286609 1
Ca Ca2 1 5.44929914 5.44929914 5.44929914 1
Cr Cr3 1 1.81643305 1.81643305 1.81643305 1
[/CIF]
| AlCa2Cr | F-43m | 216 | cubic | -43m | 2,755.706278 | false |
[CIF]
data_Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74776827
_cell_length_b 2.74776827
_cell_length_c 4.89152987
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo
_chemical_formula_sum Mo2
_cell_volume 31.98420413
_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
Mo Mo0 1 0.00000000 1.58642475 1.22288247 1
Mo Mo1 1 1.37388413 0.79321237 3.66864740 1
[/CIF]
| Mo2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 9,964.001477 | false |
[CIF]
data_ScCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19118888
_cell_length_b 3.19118888
_cell_length_c 6.63472611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCdCu2
_chemical_formula_sum 'Sc1 Cd1 Cu2'
_cell_volume 67.56597047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 1.59559444 1.59559444 5.22751696 1
Cu Cu1 1 0.00000000 0.00000000 0.23484628 1
Cu Cu2 1 1.59559444 1.59559444 1.44494761 1
Sc Sc3 1 0.00000000 0.00000000 3.04477832 1
[/CIF]
| CdCu2Sc | P4mm | 99 | tetragonal | 4mm | 6,991.0452 | false |
[CIF]
data_HfBeOsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42738629
_cell_length_b 4.42738629
_cell_length_c 4.42738629
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeOsPt
_chemical_formula_sum 'Hf1 Be1 Os1 Pt1'
_cell_volume 61.36592012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.69595231 4.69595231 4.69595231 1
Os Os2 1 1.56531744 1.56531744 1.56531744 1
Pt Pt3 1 3.13063487 3.13063487 3.13063487 1
[/CIF]
| BeHfOsPt | F-43m | 216 | cubic | -43m | 15,500.193697 | false |
[CIF]
data_YZnSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78448517
_cell_length_b 4.78448517
_cell_length_c 4.78448517
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnSnIr
_chemical_formula_sum 'Y1 Zn1 Sn1 Ir1'
_cell_volume 77.44451088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.38314191 3.38314191 3.38314191 1
Sn Sn1 1 1.69157096 1.69157095 1.69157096 1
Y Y2 1 5.07471287 5.07471287 5.07471286 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrSnYZn | F-43m | 216 | cubic | -43m | 9,974.936932 | false |
[CIF]
data_Cs2Cr4Cd(HO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70983900
_cell_length_b 8.13315583
_cell_length_c 8.17140319
_cell_angle_alpha 91.14721732
_cell_angle_beta 116.90365275
_cell_angle_gamma 98.54037523
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Cr4Cd(HO4)4
_chemical_formula_sum 'Cs2 Cr4 Cd1 H4 O16'
_cell_volume 449.65164608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 4.29199487 2.44774135 1.88165510 1
Cs Cs1 1 -1.48747187 4.87453465 5.36961990 1
Cr Cr2 1 -0.02135879 1.04777631 3.61244018 1
Cr Cr3 1 2.82588179 6.27449969 3.63883482 1
Cr Cr4 1 2.24927329 2.22155448 5.58583116 1
Cr Cr5 1 0.55524971 5.10072152 1.66544384 1
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1
H H7 1 1.36839184 4.86866235 7.19358386 1
H H8 1 4.63792921 6.20965488 1.32304588 1
H H9 1 -1.83340621 1.11262112 5.92822912 1
H H10 1 1.43613116 2.45361365 0.05769114 1
O O11 1 3.69446208 2.88571709 5.29986263 1
O O12 1 -0.88993908 4.43655891 1.95141237 1
O O13 1 4.84606748 6.45417999 0.38024961 1
O O14 1 4.05696466 5.52505799 2.85457317 1
O O15 1 1.29511543 5.43143082 3.26290697 1
O O16 1 3.09305051 6.22802678 5.27084303 1
O O17 1 3.92828932 -0.24619483 3.11857759 1
O O18 1 -1.25244166 1.79721801 4.39670183 1
O O19 1 1.50940757 1.89084518 3.98836803 1
O O20 1 2.40508973 0.82128596 6.45029916 1
O O21 1 -0.28852751 1.09424922 1.98043197 1
O O22 1 1.51524519 4.06215307 0.82742849 1
O O23 1 1.28927781 3.26012293 6.42384651 1
O O24 1 -2.04154448 0.86809601 6.87102539 1
O O25 1 -1.12376632 7.56847083 4.13269741 1
O O26 1 0.39943327 6.50099004 0.80097584 1
[/CIF]
| CdCr4Cs2H4O16 | P-1 | 2 | triclinic | -1 | 3,125.075679 | false |
[CIF]
data_TcTe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25435344
_cell_length_b 3.25435344
_cell_length_c 8.04286692
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcTe2P
_chemical_formula_sum 'Tc1 Te2 P1'
_cell_volume 85.18052618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.51470273 1
Tc Tc1 1 1.62717672 1.62717672 5.46689678 1
Te Te2 1 0.00000000 0.00000000 7.48765004 1
Te Te3 1 1.62717672 1.62717672 2.63791783 1
[/CIF]
| PTcTe2 | P4mm | 99 | tetragonal | 4mm | 7,506.883902 | false |
[CIF]
data_LiTaGaMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48478906
_cell_length_b 4.48478906
_cell_length_c 4.48478906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTaGaMo
_chemical_formula_sum 'Li1 Ta1 Ga1 Mo1'
_cell_volume 63.78389948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 1.58561238 1.58561238 1.58561238 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 4.75683714 4.75683714 4.75683714 1
Ta Ta3 1 3.17122476 3.17122476 3.17122476 1
[/CIF]
| GaLiMoTa | F-43m | 216 | cubic | -43m | 9,204.829501 | false |
[CIF]
data_LaNbTlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03607593
_cell_length_b 5.03607593
_cell_length_c 5.03607593
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNbTlPt
_chemical_formula_sum 'La1 Nb1 Tl1 Pt1'
_cell_volume 90.31540011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78052172 1.78052172 1.78052172 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 3.56104344 3.56104344 3.56104344 1
Tl Tl3 1 5.34156516 5.34156516 5.34156516 1
[/CIF]
| LaNbPtTl | F-43m | 216 | cubic | -43m | 11,606.699292 | false |
[CIF]
data_KNbRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58367652
_cell_length_b 4.58367652
_cell_length_c 4.58367652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbRe
_chemical_formula_sum 'K1 Nb1 Re1'
_cell_volume 68.09682836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 4.86172313 4.86172313 4.86172313 1
Re Re2 1 3.24114875 3.24114875 3.24114875 1
[/CIF]
| KNbRe | F-43m | 216 | cubic | -43m | 7,759.582036 | false |
[CIF]
data_NiAgIrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38628913
_cell_length_b 4.38628913
_cell_length_c 4.38628913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgIrPt
_chemical_formula_sum 'Ni1 Ag1 Ir1 Pt1'
_cell_volume 59.67284853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.10157479 3.10157479 3.10157479 1
Ir Ir1 1 1.55078739 1.55078740 1.55078740 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 4.65236219 4.65236218 4.65236218 1
[/CIF]
| AgIrNiPt | F-43m | 216 | cubic | -43m | 15,412.545363 | false |
[CIF]
data_VGa2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91371447
_cell_length_b 2.91371447
_cell_length_c 8.76535498
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGa2Sn
_chemical_formula_sum 'V1 Ga2 Sn1'
_cell_volume 74.41551478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 1.45685723 1.45685723 8.54051933 1
Ga Ga1 1 0.00000000 0.00000000 1.93942989 1
Sn Sn2 1 1.45685723 1.45685723 4.65664935 1
V V3 1 0.00000000 0.00000000 6.77678887 1
[/CIF]
| Ga2SnV | P4mm | 99 | tetragonal | 4mm | 6,897.3315 | false |
[CIF]
data_YSnOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38335120
_cell_length_b 5.38335120
_cell_length_c 5.38335120
_cell_angle_alpha 135.99021451
_cell_angle_beta 135.99021451
_cell_angle_gamma 63.99546411
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnOs2
_chemical_formula_sum 'Y1 Sn1 Os2'
_cell_volume 74.29913386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 2.01706508 -0.00000000 2.28272683 1
Os Os1 1 0.00000000 -0.00000000 4.56545365 1
Sn Sn2 1 -0.00000000 2.01706508 2.28272683 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Os2SnY | I-4m2 | 119 | tetragonal | -42m | 13,143.126606 | false |
[CIF]
data_NaLaOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74978449
_cell_length_b 4.74978449
_cell_length_c 4.74978449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaOs
_chemical_formula_sum 'Na1 La1 Os1'
_cell_volume 75.77164509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.03790723 5.03790723 5.03790723 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 3.35860482 3.35860482 3.35860482 1
[/CIF]
| LaNaOs | F-43m | 216 | cubic | -43m | 7,716.840719 | false |
[CIF]
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55488049
_cell_length_b 4.55488049
_cell_length_c 4.55488049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti1 Zn1 Au2'
_cell_volume 66.82146008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.61039344 1.61039344 1.61039344 1
Au Au1 1 4.83118032 4.83118032 4.83118032 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 3.22078688 3.22078688 3.22078688 1
[/CIF]
| Au2TiZn | Fm-3m | 225 | cubic | m-3m | 12,603.622128 | false |
[CIF]
data_CrCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04725876
_cell_length_b 3.04725876
_cell_length_c 5.83246969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Sn
_chemical_formula_sum 'Cr1 Co2 Sn1'
_cell_volume 54.15906514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 1.52362938 1.52362938 4.49003038 1
Co Co1 1 1.52362938 1.52362938 1.34243931 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 2.91623484 1
[/CIF]
| Co2CrSn | P4/mmm | 123 | tetragonal | 4/mmm | 8,847.750684 | false |
[CIF]
data_TcPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86545840
_cell_length_b 9.86545840
_cell_length_c 9.86545840
_cell_angle_alpha 164.21807176
_cell_angle_beta 157.43563278
_cell_angle_gamma 27.65568848
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcPt2
_chemical_formula_sum 'Tc2 Pt4'
_cell_volume 100.16896001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 -0.00000000 0.96504510 0.91644203 1
Pt Pt1 1 -0.00000000 0.96504510 3.61914067 1
Pt Pt2 1 1.35441236 0.96504510 5.96039943 1
Pt Pt3 1 1.35441236 0.96504510 8.66309806 1
Tc Tc4 1 -0.00000000 0.96504510 11.80015240 1
Tc Tc5 1 1.35441236 0.96504510 -2.22061231 1
[/CIF]
| Pt8Tc4 | Imma | 74 | orthorhombic | mmm | 16,215.13921 | false |
[CIF]
data_ZnCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03228982
_cell_length_b 4.44717766
_cell_length_c 5.55360604
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.06872310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCd2Pd
_chemical_formula_sum 'Zn1 Cd2 Pd1'
_cell_volume 72.31595413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 1.34235714 2.22358883 5.16745773 1
Cd Cd1 1 1.37888147 0.00000000 1.55106486 1
Pd Pd2 1 -0.14288332 2.22358883 2.66585217 1
Zn Zn3 1 -0.12330629 0.00000000 4.02223420 1
[/CIF]
| Cd2PdZn | Pm | 6 | monoclinic | m | 9,107.344757 | false |
[CIF]
data_TlNiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45005945
_cell_length_b 4.45005945
_cell_length_c 4.45005945
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiIr2
_chemical_formula_sum 'Tl1 Ni1 Ir2'
_cell_volume 62.31354262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 4.72000083 4.72000083 4.72000083 1
Ir Ir1 1 1.57333361 1.57333361 1.57333361 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 3.14666722 3.14666722 3.14666722 1
[/CIF]
| Ir2NiTl | Fm-3m | 225 | cubic | m-3m | 17,254.946006 | false |
[CIF]
data_LiTa2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20952004
_cell_length_b 3.20952004
_cell_length_c 6.25790669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTa2Se
_chemical_formula_sum 'Li1 Ta2 Se1'
_cell_volume 64.46281501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Se Se1 1 0.00000000 0.00000000 3.12895335 1
Ta Ta2 1 1.60476002 1.60476002 4.75274327 1
Ta Ta3 1 1.60476002 1.60476002 1.50516342 1
[/CIF]
| LiSeTa2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,535.084433 | false |
[CIF]
data_ScMn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28579841
_cell_length_b 4.28579841
_cell_length_c 2.95322780
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2Ru
_chemical_formula_sum 'Sc1 Mn2 Ru1'
_cell_volume 54.24508908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 2.14289920 1.47661390 1
Mn Mn1 1 2.14289920 0.00000000 1.47661390 1
Ru Ru2 1 2.14289920 2.14289920 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mn2RuSc | P4/mmm | 123 | tetragonal | 4/mmm | 7,833.61736 | false |
[CIF]
data_CaReTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44190725
_cell_length_b 3.44190725
_cell_length_c 7.66364172
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaReTe2
_chemical_formula_sum 'Ca1 Re1 Te2'
_cell_volume 90.78905992
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 0.00000000 0.00000000 3.83182086 1
Te Te2 1 1.72095363 1.72095363 5.45805284 1
Te Te3 1 1.72095363 1.72095363 2.20558888 1
[/CIF]
| CaReTe2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,806.399854 | false |
[CIF]
data_KIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01762144
_cell_length_b 5.01762144
_cell_length_c 5.01762144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn2Ir
_chemical_formula_sum 'K1 In2 Ir1'
_cell_volume 89.32616289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.32199122 5.32199122 5.32199122 1
In In1 1 1.77399707 1.77399707 1.77399707 1
Ir Ir2 1 3.54799414 3.54799414 3.54799414 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| In2IrK | Fm-3m | 225 | cubic | m-3m | 8,569.135542 | false |
[CIF]
data_Cd2GeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41713024
_cell_length_b 5.41713024
_cell_length_c 5.41713024
_cell_angle_alpha 131.81493062
_cell_angle_beta 131.81493062
_cell_angle_gamma 70.52148136
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GeAs
_chemical_formula_sum 'Cd2 Ge1 As1'
_cell_volume 86.51915387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 2.21133497 0.00000000 2.21163375 1
Cd Cd1 1 0.00000000 -0.00000000 4.42326750 1
Cd Cd2 1 -0.00000000 2.21133497 2.21163375 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsCd2Ge | I-4m2 | 119 | tetragonal | -42m | 7,147.059211 | false |
[CIF]
data_HoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79208900
_cell_length_b 3.79208900
_cell_length_c 3.79208900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSb
_chemical_formula_sum 'Ho1 Sb1'
_cell_volume 54.53000844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 1.89604450 1.89604450 1.89604450 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HoSb | Pm-3m | 221 | cubic | m-3m | 8,730.247619 | false |
[CIF]
data_CaHfPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17807283
_cell_length_b 3.17807283
_cell_length_c 7.30003467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.95775773
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfPt2
_chemical_formula_sum 'Ca1 Hf1 Pt2'
_cell_volume 73.45557013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.00000000 0.00000000 3.65001733 1
Pt Pt2 1 2.14793849 0.00000000 5.40781853 1
Pt Pt3 1 2.14793849 0.00000000 1.89221614 1
[/CIF]
| CaHfPt2 | Cmmm | 65 | orthorhombic | mmm | 13,761.106305 | false |
[CIF]
data_BiIrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70645533
_cell_length_b 4.70645533
_cell_length_c 4.70645533
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiIrSe
_chemical_formula_sum 'Bi1 Ir1 Se1'
_cell_volume 73.71685960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.66398324 1.66398324 1.66398324 1
Ir Ir1 1 3.32796648 3.32796648 3.32796648 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiIrSe | F-43m | 216 | cubic | -43m | 10,815.980565 | false |
[CIF]
data_GeBMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89539844
_cell_length_b 2.89539844
_cell_length_c 7.07469469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.04481266
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBMo2
_chemical_formula_sum 'Ge1 B1 Mo2'
_cell_volume 54.97343116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.00000000 0.00000000 3.53734734 1
Mo Mo2 1 1.61814743 0.00000000 5.61064315 1
Mo Mo3 1 1.61814743 0.00000000 1.46405154 1
[/CIF]
| BGeMo2 | Cmmm | 65 | orthorhombic | mmm | 8,317.914557 | false |
[CIF]
data_AcZr2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17762262
_cell_length_b 5.17762262
_cell_length_c 5.17762262
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcZr2Nb
_chemical_formula_sum 'Ac1 Zr2 Nb1'
_cell_volume 98.14680829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 3.66113207 3.66113206 3.66113207 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 1.83056603 1.83056603 1.83056603 1
Zr Zr3 1 5.49169810 5.49169810 5.49169810 1
[/CIF]
| AcNbZr2 | Fm-3m | 225 | cubic | m-3m | 8,499.299038 | false |
[CIF]
data_BMoAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33375746
_cell_length_b 5.33375746
_cell_length_c 5.33375746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMoAs4
_chemical_formula_sum 'B1 Mo1 As4'
_cell_volume 107.29631144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.71253613 2.83053601 4.71253613 1
As As1 1 2.83053601 4.71253613 4.71253613 1
As As2 1 2.83053601 2.83053601 2.83053601 1
As As3 1 4.71253613 4.71253613 2.83053601 1
B B4 1 0.00000000 0.00000000 0.00000000 1
Mo Mo5 1 5.65730411 5.65730411 5.65730411 1
[/CIF]
| As4BMo | F-43m | 216 | cubic | -43m | 6,290.415603 | false |
[CIF]
data_Re4TeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26282905
_cell_length_b 5.26282905
_cell_length_c 5.26282905
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re4TeW
_chemical_formula_sum 'Re4 Te1 W1'
_cell_volume 103.07249579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 2.78959623 2.78959623 4.65316799 1
Re Re1 1 2.78959623 4.65316799 2.78959623 1
Re Re2 1 4.65316799 2.78959623 2.78959623 1
Re Re3 1 4.65316799 4.65316799 4.65316799 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
W W5 1 1.86069105 1.86069105 1.86069105 1
[/CIF]
| Re4TeW | F-43m | 216 | cubic | -43m | 17,016.899275 | false |
[CIF]
data_TaHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91933151
_cell_length_b 4.07294620
_cell_length_c 5.82466830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgPd2
_chemical_formula_sum 'Ta1 Hg1 Pd2'
_cell_volume 69.25693804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.45966575 2.03647310 4.44596314 1
Pd Pd1 1 0.00000000 0.00000000 0.03564417 1
Pd Pd2 1 1.45966575 2.03647310 1.52882731 1
Ta Ta3 1 0.00000000 0.00000000 2.72656789 1
[/CIF]
| HgPd2Ta | Pmm2 | 25 | orthorhombic | mm2 | 14,251.102026 | false |
[CIF]
data_Mg3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92535143
_cell_length_b 6.13194754
_cell_length_c 5.46347202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ga
_chemical_formula_sum 'Mg6 Ga2'
_cell_volume 165.00776329
_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
Ga Ga0 1 2.46267572 0.00000000 3.66262018 1
Ga Ga1 1 0.00000000 3.06597377 1.80085184 1
Mg Mg2 1 0.00000000 0.00000000 1.92982518 1
Mg Mg3 1 2.46267572 3.06597377 3.53364684 1
Mg Mg4 1 2.46267572 1.53627557 0.89260430 1
Mg Mg5 1 2.46267572 4.59567197 0.89260430 1
Mg Mg6 1 0.00000000 4.60224934 4.57086772 1
Mg Mg7 1 0.00000000 1.52969820 4.57086772 1
[/CIF]
| Ga2Mg6 | Pmmn | 59 | orthorhombic | mmm | 2,870.846397 | false |
[CIF]
data_LiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55197112
_cell_length_b 4.55197112
_cell_length_c 4.55197112
_cell_angle_alpha 30.57827665
_cell_angle_beta 30.57827665
_cell_angle_gamma 30.57827665
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe
_chemical_formula_sum 'Li1 Be1'
_cell_volume 21.63964477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.50374962 1
Li Li1 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| BeLi | R-3m | 166 | trigonal | -3m | 1,224.182848 | false |
[CIF]
data_Gd2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92792028
_cell_length_b 4.92792028
_cell_length_c 4.92792028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2IrPd
_chemical_formula_sum 'Gd2 Ir1 Pd1'
_cell_volume 84.62058502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 1.74228292 1.74228292 1.74228292 1
Gd Gd1 1 5.22684877 5.22684877 5.22684877 1
Ir Ir2 1 3.48456585 3.48456585 3.48456585 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Gd2IrPd | Fm-3m | 225 | cubic | m-3m | 12,031.799844 | false |
[CIF]
data_Sn2PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92085896
_cell_length_b 3.96206897
_cell_length_c 5.02615553
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.91766156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2PAu
_chemical_formula_sum 'Sn2 P1 Au1'
_cell_volume 92.70076893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78886382 1.98103448 2.28439161 1
P P1 1 3.23463307 0.00000000 1.31520841 1
Sn Sn2 1 4.68504548 1.98103448 0.18337793 1
Sn Sn3 1 0.14931748 0.00000000 3.34902719 1
[/CIF]
| AuPSn2 | Pm | 6 | monoclinic | m | 8,335.950377 | false |
[CIF]
data_SrMnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21195100
_cell_length_b 6.21195100
_cell_length_c 6.21195100
_cell_angle_alpha 43.06438134
_cell_angle_beta 43.06438134
_cell_angle_gamma 43.06438134
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnAu2
_chemical_formula_sum 'Sr1 Mn1 Au2'
_cell_volume 101.31503833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16.24401684 1
Au Au1 1 0.00000000 -0.00000000 3.71710471 1
Mn Mn2 1 0.00000000 -0.00000000 9.63399977 1
Sr Sr3 1 -0.00000000 -0.00000000 12.86176050 1
[/CIF]
| Au2MnSr | R3m | 160 | trigonal | 3m | 8,829.206758 | false |
[CIF]
data_CuTcSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66452895
_cell_length_b 4.66452895
_cell_length_c 4.66452895
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTcSn2
_chemical_formula_sum 'Cu1 Tc1 Sn2'
_cell_volume 71.76428794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 1.64916002 1.64916003 1.64916003 1
Sn Sn2 1 4.94748007 4.94748007 4.94748008 1
Tc Tc3 1 3.29832005 3.29832005 3.29832005 1
[/CIF]
| CuSn2Tc | Fm-3m | 225 | cubic | m-3m | 9,252.560415 | false |
[CIF]
data_YSi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24536850
_cell_length_b 3.24536850
_cell_length_c 8.27222566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi2Sn
_chemical_formula_sum 'Y1 Si2 Sn1'
_cell_volume 87.12652769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 1.62268425 1.62268425 2.01408808 1
Si Si1 1 1.62268425 1.62268425 6.25813758 1
Sn Sn2 1 0.00000000 0.00000000 4.13611283 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Si2SnY | P4/mmm | 123 | tetragonal | 4/mmm | 5,027.49715 | false |
[CIF]
data_Cs2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56121537
_cell_length_b 8.56121537
_cell_length_c 8.56121537
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O3
_chemical_formula_sum 'Cs8 O12'
_cell_volume 483.04142533
_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
Cs Cs0 1 1.96842864 1.96842864 1.96842864 1
Cs Cs1 1 1.96842864 -1.96842864 2.97439136 1
Cs Cs2 1 2.97439136 1.96842864 -1.96842864 1
Cs Cs3 1 4.43983864 4.43983864 4.43983864 1
Cs Cs4 1 -1.96842864 2.97439136 1.96842864 1
Cs Cs5 1 -0.50298136 0.50298136 5.44580136 1
Cs Cs6 1 0.50298136 5.44580136 -0.50298136 1
Cs Cs7 1 5.44580136 -0.50298136 0.50298136 1
O O8 1 4.94282000 -2.47141000 4.40648449 1
O O9 1 4.94282000 2.47141000 0.53633551 1
O O10 1 -2.47141000 4.40648449 4.94282000 1
O O11 1 2.47141000 1.93507449 4.94282000 1
O O12 1 2.47141000 0.53633551 4.94282000 1
O O13 1 -2.47141000 3.00774551 4.94282000 1
O O14 1 4.40648449 4.94282000 -2.47141000 1
O O15 1 4.94282000 2.47141000 1.93507449 1
O O16 1 0.53633551 4.94282000 2.47141000 1
O O17 1 4.94282000 -2.47141000 3.00774551 1
O O18 1 1.93507449 4.94282000 2.47141000 1
O O19 1 3.00774551 4.94282000 -2.47141000 1
[/CIF]
| Cs8O12 | I-43d | 220 | cubic | -43m | 4,315.093895 | false |
[CIF]
data_Mn2BeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92001667
_cell_length_b 3.92001667
_cell_length_c 3.08886305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2BeW
_chemical_formula_sum 'Mn2 Be1 W1'
_cell_volume 47.46510874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 1.96000833 1.54443153 1
Mn Mn2 1 1.96000833 0.00000000 1.54443153 1
W W3 1 1.96000833 1.96000833 0.00000000 1
[/CIF]
| BeMn2W | P4/mmm | 123 | tetragonal | 4/mmm | 10,590.771535 | false |
[CIF]
data_NaAlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65442031
_cell_length_b 7.65442031
_cell_length_c 14.30893162
_cell_angle_alpha 97.73351961
_cell_angle_beta 97.73351961
_cell_angle_gamma 90.00570577
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlSe2
_chemical_formula_sum 'Na8 Al8 Se16'
_cell_volume 823.03985873
_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
Na Na0 1 4.72008129 -3.38325230 1.67511150 1
Na Na1 1 4.74276671 -3.38325230 5.34859350 1
Na Na2 1 3.38116871 3.38325230 12.37229850 1
Na Na3 1 3.35848329 3.38325230 8.69881650 1
Na Na4 1 2.02444419 -0.66690099 5.23597541 1
Na Na5 1 7.43840381 -0.66690099 1.78772959 1
Na Na6 1 6.07680581 0.66690099 8.81143459 1
Na Na7 1 0.66284619 0.66690099 12.25968041 1
Al Al8 1 6.06588295 3.36589899 2.13264969 1
Al Al9 1 3.39696505 3.36589899 4.89105531 1
Al Al10 1 2.03536705 -3.36589899 11.91476031 1
Al Al11 1 4.70428495 -3.36589899 9.15635469 1
Al Al12 1 6.06528302 0.69619486 4.89326075 1
Al Al13 1 3.39756498 0.69619486 2.13044425 1
Al Al14 1 2.03596698 -0.69619486 9.15414925 1
Al Al15 1 4.70368502 -0.69619486 11.91696575 1
Se Se16 1 4.73142400 4.82840021 3.51185250 1
Se Se17 1 3.36982600 -4.82840021 10.53555750 1
Se Se18 1 4.73142400 -0.76134828 3.51185250 1
Se Se19 1 3.36982600 0.76134828 10.53555750 1
Se Se20 1 2.03048363 -0.67995116 0.70404214 1
Se Se21 1 7.43236437 -0.67995116 6.31966286 1
Se Se22 1 6.07076637 0.67995116 13.34336786 1
Se Se23 1 0.66888563 0.67995116 7.72774714 1
Se Se24 1 7.52508936 2.03223773 3.51380509 1
Se Se25 1 1.93775864 2.03223773 3.50989991 1
Se Se26 1 0.57616064 -2.03223773 10.53360491 1
Se Se27 1 6.16349136 -2.03223773 10.53751009 1
Se Se28 1 4.73400677 2.03334193 6.37232660 1
Se Se29 1 4.72884123 2.03334193 0.65137840 1
Se Se30 1 3.36724323 -2.03334193 7.67508340 1
Se Se31 1 3.37240877 -2.03334193 13.39603160 1
[/CIF]
| Al8Na8Se16 | C2/c | 15 | monoclinic | 2/m | 3,355.479176 | false |
[CIF]
data_InSbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03998888
_cell_length_b 10.03998888
_cell_length_c 10.03998888
_cell_angle_alpha 21.08217533
_cell_angle_beta 21.08217533
_cell_angle_gamma 21.08217533
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSbBr2
_chemical_formula_sum 'In1 Sb1 Br2'
_cell_volume 114.68268071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.33483894 1
Br Br1 1 -0.00000000 0.00000000 22.10543691 1
In In2 1 -0.00000000 0.00000000 -0.00000000 1
Sb Sb3 1 0.00000000 -0.00000000 14.72013792 1
[/CIF]
| Br2InSb | R-3m | 166 | trigonal | -3m | 5,739.440633 | false |
[CIF]
data_TaMn2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27646350
_cell_length_b 4.27646350
_cell_length_c 4.27646350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2Si
_chemical_formula_sum 'Ta1 Mn2 Si1'
_cell_volume 55.30180556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.02391634 3.02391634 3.02391634 1
Mn Mn1 1 4.53587451 4.53587451 4.53587451 1
Si Si2 1 0.00000000 -0.00000000 0.00000000 1
Ta Ta3 1 1.51195817 1.51195817 1.51195817 1
[/CIF]
| Mn2SiTa | F-43m | 216 | cubic | -43m | 9,575.847086 | false |
[CIF]
data_NaGaCoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37552082
_cell_length_b 4.37552082
_cell_length_c 4.37552082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaCoTc
_chemical_formula_sum 'Na1 Ga1 Co1 Tc1'
_cell_volume 59.23443699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.64094066 4.64094066 4.64094066 1
Ga Ga1 1 1.54698022 1.54698022 1.54698022 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 3.09396044 3.09396044 3.09396044 1
[/CIF]
| CoGaNaTc | F-43m | 216 | cubic | -43m | 7,023.813818 | false |
[CIF]
data_YAl2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70142571
_cell_length_b 4.70142571
_cell_length_c 4.70142571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl2W
_chemical_formula_sum 'Y1 Al2 W1'
_cell_volume 73.48077628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 4.98661500 4.98661500 4.98661500 1
Al Al1 1 1.66220500 1.66220500 1.66220500 1
W W2 1 3.32441000 3.32441000 3.32441000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2WY | Fm-3m | 225 | cubic | m-3m | 7,383.059413 | false |
[CIF]
data_NaLiScPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68426874
_cell_length_b 4.68426874
_cell_length_c 4.68426874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiScPt
_chemical_formula_sum 'Na1 Li1 Sc1 Pt1'
_cell_volume 72.67924556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 4.96841728 4.96841728 4.96841729 1
Pt Pt2 1 1.65613910 1.65613910 1.65613910 1
Sc Sc3 1 3.31227819 3.31227819 3.31227819 1
[/CIF]
| LiNaPtSc | F-43m | 216 | cubic | -43m | 6,168.155154 | false |
[CIF]
data_BaBeCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33176685
_cell_length_b 5.33176685
_cell_length_c 5.33176685
_cell_angle_alpha 140.92711147
_cell_angle_beta 140.92711147
_cell_angle_gamma 56.44828026
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBeCr
_chemical_formula_sum 'Ba1 Be1 Cr1'
_cell_volume 59.73788728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.39312002 1
Be Be1 1 -0.00000000 0.00000000 3.10783473 1
Cr Cr2 1 -0.00000000 0.00000000 6.29041543 1
[/CIF]
| BaBeCr | I4mm | 107 | tetragonal | 4mm | 5,513.14248 | false |
[CIF]
data_KYAgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19893502
_cell_length_b 5.19893502
_cell_length_c 5.19893502
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYAgPd
_chemical_formula_sum 'K1 Y1 Ag1 Pd1'
_cell_volume 99.36379521
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 1.83810111 1.83810111 1.83810110 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 5.51430332 5.51430332 5.51430332 1
Y Y3 1 3.67620221 3.67620221 3.67620221 1
[/CIF]
| AgKPdY | F-43m | 216 | cubic | -43m | 5,720.290959 | false |
[CIF]
data_ZrMn2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22647277
_cell_length_b 3.22647277
_cell_length_c 7.10641951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMn2Br
_chemical_formula_sum 'Zr1 Mn2 Br1'
_cell_volume 73.97872631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 5.40862660 1
Mn Mn1 1 1.61323638 1.61323638 0.32926017 1
Mn Mn2 1 0.00000000 0.00000000 1.72801331 1
Zr Zr3 1 1.61323638 1.61323638 3.19372925 1
[/CIF]
| BrMn2Zr | P4mm | 99 | tetragonal | 4mm | 6,307.465572 | false |
[CIF]
data_ZnFeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11774493
_cell_length_b 5.11774493
_cell_length_c 5.11774493
_cell_angle_alpha 146.49055850
_cell_angle_beta 146.49055850
_cell_angle_gamma 48.11869036
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeW
_chemical_formula_sum 'Zn1 Fe1 W1'
_cell_volume 40.68552878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.29472185 1
W W1 1 0.00000000 -0.00000000 3.26730807 1
Zn Zn2 1 -0.00000000 0.00000000 6.13050649 1
[/CIF]
| FeWZn | I4mm | 107 | tetragonal | 4mm | 12,450.985254 | false |
[CIF]
data_LiMgPdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53424785
_cell_length_b 4.53424785
_cell_length_c 4.53424785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgPdAu
_chemical_formula_sum 'Li1 Mg1 Pd1 Au1'
_cell_volume 65.91750616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.20619740 3.20619740 3.20619740 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 4.80929610 4.80929610 4.80929610 1
Pd Pd3 1 1.60309870 1.60309870 1.60309870 1
[/CIF]
| AuLiMgPd | F-43m | 216 | cubic | -43m | 8,429.785745 | false |
[CIF]
data_Zr2PdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19340773
_cell_length_b 3.19340773
_cell_length_c 8.36769548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2PdPb
_chemical_formula_sum 'Zr2 Pd1 Pb1'
_cell_volume 85.33252787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 4.18384774 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 1.59670387 1.59670387 1.83232449 1
Zr Zr3 1 1.59670387 1.59670387 6.53537099 1
[/CIF]
| PbPdZr2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,653.297685 | false |
[CIF]
data_Zr2IrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64442023
_cell_length_b 4.64442023
_cell_length_c 3.33605995
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2IrOs
_chemical_formula_sum 'Zr2 Ir1 Os1'
_cell_volume 71.96094577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.32221011 2.32221011 0.00000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 0.00000000 2.32221011 1.66802998 1
Zr Zr3 1 2.32221011 0.00000000 1.66802998 1
[/CIF]
| IrOsZr2 | P4/mmm | 123 | tetragonal | 4/mmm | 13,035.268032 | false |
[CIF]
data_CaReBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74011725
_cell_length_b 9.74011725
_cell_length_c 9.74011725
_cell_angle_alpha 160.15584162
_cell_angle_beta 159.57397723
_cell_angle_gamma 28.62871023
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaReBr2
_chemical_formula_sum 'Ca1 Re1 Br2'
_cell_volume 109.41875137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18.44463889 1
Br Br1 1 1.67830698 -0.00000000 4.82899051 1
Ca Ca2 1 -0.00000000 -0.00000000 10.66519773 1
Re Re3 1 0.00000000 1.72700303 3.81206784 1
[/CIF]
| Br2CaRe | Imm2 | 44 | orthorhombic | mm2 | 5,859.347706 | false |
[CIF]
data_KVN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71496072
_cell_length_b 11.49090219
_cell_length_c 16.02342754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KVN2
_chemical_formula_sum 'K16 V16 N32'
_cell_volume 1052.25936228
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.39936237 0.01128211 7.00015191 1
K K1 1 4.25684273 5.73416898 9.02327563 1
K K2 1 4.31559835 5.75673321 1.01156186 1
K K3 1 1.45811799 11.47962008 15.01186568 1
K K4 1 4.31559835 11.47962008 9.02327563 1
K K5 1 1.45811799 5.75673321 7.00015191 1
K K6 1 1.39936237 5.73416898 15.01186568 1
K K7 1 4.25684273 0.01128211 1.01156186 1
K K8 1 1.77116971 2.96134327 5.00063886 1
K K9 1 4.62865007 2.78410782 11.02278868 1
K K10 1 3.94379101 8.70679437 3.01107491 1
K K11 1 1.08631065 8.52955892 13.01235263 1
K K12 1 3.94379101 8.52955892 11.02278868 1
K K13 1 1.08631065 8.70679437 5.00063886 1
K K14 1 1.77116971 2.78410782 13.01235263 1
K K15 1 4.62865007 2.96134327 3.01107491 1
V V16 1 4.22430648 0.08754091 5.00779764 1
V V17 1 1.36682612 5.65791018 11.01562990 1
V V18 1 1.49065424 5.83299201 3.00391613 1
V V19 1 4.34813460 11.40336128 13.01951141 1
V V20 1 1.49065424 11.40336128 11.01562990 1
V V21 1 4.34813460 5.83299201 5.00779764 1
V V22 1 4.22430648 5.65791018 13.01951141 1
V V23 1 1.36682612 0.08754091 3.00391613 1
V V24 1 4.50369085 3.00397670 7.02236887 1
V V25 1 1.64621049 2.74147439 9.00105867 1
V V26 1 1.21126987 8.74942780 0.98934490 1
V V27 1 4.06875023 8.48692549 15.03408264 1
V V28 1 1.21126987 8.48692549 9.00105867 1
V V29 1 4.06875023 8.74942780 7.02236887 1
V V30 1 4.50369085 2.74147439 15.03408264 1
V V31 1 1.64621049 3.00397670 0.98934490 1
N N32 1 0.49335096 3.10038675 7.64921529 1
N N33 1 3.35083132 2.64506435 8.37421225 1
N N34 1 5.22160976 8.84583784 0.36249848 1
N N35 1 2.36412940 8.39051544 15.66092906 1
N N36 1 5.22160976 8.39051544 8.37421225 1
N N37 1 2.36412940 8.84583784 7.64921529 1
N N38 1 0.49335096 2.64506435 15.66092906 1
N N39 1 3.35083132 3.10038675 0.36249848 1
N N40 1 4.04342015 4.59614806 6.29731326 1
N N41 1 1.18593979 1.14930303 9.72611428 1
N N42 1 1.67154057 10.34159916 1.71440051 1
N N43 1 4.52902093 6.89475413 14.30902703 1
N N44 1 1.67154057 6.89475413 9.72611428 1
N N45 1 4.52902093 10.34159916 6.29731326 1
N N46 1 4.04342015 1.14930303 14.30902703 1
N N47 1 1.18593979 4.59614806 1.71440051 1
N N48 1 4.39547150 1.73708773 5.72881150 1
N N49 1 1.53799114 4.00836337 10.29461604 1
N N50 1 1.31948922 7.48253882 2.28290227 1
N N51 1 4.17696958 9.75381446 13.74052527 1
N N52 1 1.31948922 9.75381446 10.29461604 1
N N53 1 4.17696958 7.48253882 5.72881150 1
N N54 1 4.39547150 4.00836337 13.74052527 1
N N55 1 1.53799114 1.73708773 2.28290227 1
N N56 1 3.16375951 5.61818441 3.65430929 1
N N57 1 0.30627915 0.12726668 12.36911825 1
N N58 1 2.55120121 11.36363551 4.35740448 1
N N59 1 5.40868157 5.87271778 11.66602306 1
N N60 1 2.55120121 5.87271778 12.36911825 1
N N61 1 5.40868157 11.36363551 3.65430929 1
N N62 1 3.16375951 0.12726668 11.66602306 1
N N63 1 0.30627915 5.61818441 4.35740448 1
[/CIF]
| K16N32V16 | Pbca | 61 | orthorhombic | mmm | 2,980.739655 | true |
[CIF]
data_YCu2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51448909
_cell_length_b 3.51448909
_cell_length_c 6.34892910
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu2Sn
_chemical_formula_sum 'Y1 Cu2 Sn1'
_cell_volume 78.41964597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.75724455 1.75724455 1.65257323 1
Cu Cu1 1 1.75724455 1.75724455 4.69635587 1
Sn Sn2 1 0.00000000 0.00000000 3.17446455 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cu2SnY | P4/mmm | 123 | tetragonal | 4/mmm | 7,087.462592 | false |
[CIF]
data_LiPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23049121
_cell_length_b 5.23049121
_cell_length_c 5.23049121
_cell_angle_alpha 129.95328625
_cell_angle_beta 109.40097032
_cell_angle_gamma 91.47037459
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPbSe2
_chemical_formula_sum 'Li1 Pb1 Se2'
_cell_volume 97.64973204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 -0.00000000 3.65075536 1
Se Se2 1 -0.00000000 3.02244308 2.23076960 1
Se Se3 1 2.21243338 -0.00000000 1.41998576 1
[/CIF]
| LiPbSe2 | Immm | 71 | orthorhombic | mmm | 6,326.917778 | false |
[CIF]
data_CoMoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82869683
_cell_length_b 8.82869683
_cell_length_c 8.82869683
_cell_angle_alpha 17.66546539
_cell_angle_beta 17.66546539
_cell_angle_gamma 17.66546539
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoMoRh2
_chemical_formula_sum 'Co1 Mo1 Rh2'
_cell_volume 55.31541432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 -0.00000000 -0.00000000 13.03322250 1
Rh Rh2 1 0.00000000 0.00000000 19.47117799 1
Rh Rh3 1 -0.00000000 0.00000000 6.59526701 1
[/CIF]
| CoMoRh2 | R-3m | 166 | trigonal | -3m | 10,828.146454 | false |
[CIF]
data_CaDy2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17126498
_cell_length_b 5.17126498
_cell_length_c 5.17126498
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDy2Pt
_chemical_formula_sum 'Ca1 Dy2 Pt1'
_cell_volume 97.78570681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 1.82831827 1.82831827 1.82831827 1
Dy Dy2 1 5.48495481 5.48495481 5.48495481 1
Pt Pt3 1 3.65663654 3.65663654 3.65663654 1
[/CIF]
| CaDy2Pt | Fm-3m | 225 | cubic | m-3m | 9,512.339942 | false |
[CIF]
data_ZrTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11753496
_cell_length_b 5.11753496
_cell_length_c 5.11753496
_cell_angle_alpha 134.01397306
_cell_angle_beta 134.01397306
_cell_angle_gamma 67.06618447
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiPt2
_chemical_formula_sum 'Zr1 Ti1 Pt2'
_cell_volume 68.18508260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.26580776 1
Pt Pt1 1 0.00000000 1.99900578 2.13290388 1
Ti Ti2 1 0.00000000 -0.00000000 0.00000000 1
Zr Zr3 1 1.99900578 -0.00000000 2.13290388 1
[/CIF]
| Pt2TiZr | I-4m2 | 119 | tetragonal | -42m | 12,889.259825 | false |
[CIF]
data_MnAl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70589303
_cell_length_b 4.22708315
_cell_length_c 5.35234243
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.28425286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Au
_chemical_formula_sum 'Mn1 Al2 Au1'
_cell_volume 59.32756742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91190420 2.11354158 4.91132906 1
Al Al1 1 2.18166039 0.00000000 1.37852925 1
Au Au2 1 0.81957171 2.11354158 2.39328519 1
Mn Mn3 1 -0.44989820 0.00000000 4.28402442 1
[/CIF]
| Al2AuMn | Pm | 6 | monoclinic | m | 8,561.032797 | false |
[CIF]
data_YSn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37189425
_cell_length_b 5.37189425
_cell_length_c 5.37189425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSn3Au
_chemical_formula_sum 'Y1 Sn3 Au1'
_cell_volume 155.01808371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 2.68594713 2.68594713 2.68594713 1
Sn Sn2 1 2.68594713 0.00000000 2.68594713 1
Sn Sn3 1 2.68594713 2.68594713 0.00000000 1
Sn Sn4 1 0.00000000 2.68594713 2.68594713 1
[/CIF]
| AuSn3Y | Pm-3m | 221 | cubic | m-3m | 6,877.069256 | false |
[CIF]
data_Mg2AsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77142838
_cell_length_b 3.85327522
_cell_length_c 6.51437016
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61105289
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AsPb
_chemical_formula_sum 'Mg2 As1 Pb1'
_cell_volume 93.05026057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 1.38088350 1.92663761 1.39653915 1
Mg Mg2 1 1.19098247 1.92663761 5.00643427 1
Pb Pb3 1 -0.59978120 0.00000000 3.20148671 1
[/CIF]
| AsMg2Pb | P2/m | 10 | monoclinic | 2/m | 5,902.108592 | false |
[CIF]
data_OsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61564442
_cell_length_b 3.61564442
_cell_length_c 3.61564442
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPt
_chemical_formula_sum 'Os1 Pt1'
_cell_volume 33.42274713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 2.55664669 2.55664669 2.55664669 1
[/CIF]
| OsPt | Fm-3m | 225 | cubic | m-3m | 19,143.51766 | false |
[CIF]
data_PrZrCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81412380
_cell_length_b 4.81412380
_cell_length_c 4.81412380
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZrCu2
_chemical_formula_sum 'Pr1 Zr1 Cu2'
_cell_volume 78.89269028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.10614938 5.10614938 5.10614938 1
Cu Cu1 1 1.70204979 1.70204979 1.70204979 1
Pr Pr2 1 3.40409959 3.40409959 3.40409959 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cu2PrZr | Fm-3m | 225 | cubic | m-3m | 7,560.965438 | false |
[CIF]
data_Sr(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30620536
_cell_length_b 5.30620536
_cell_length_c 5.29262500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SbO3)2
_chemical_formula_sum 'Sr1 Sb2 O6'
_cell_volume 129.05352272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 2.00055289 0.00000000 1.52434121 1
O O1 1 1.65282623 2.86277901 1.52434121 1
O O2 1 -1.00027645 1.73252963 1.52434121 1
O O3 1 -1.65282623 2.86277901 3.76828380 1
O O4 1 1.00027645 1.73252963 3.76828380 1
O O5 1 3.30565247 0.00000000 3.76828380 1
Sb Sb6 1 2.65310268 1.53176955 2.64631250 1
Sb Sb7 1 0.00000000 3.06353909 2.64631250 1
Sr Sr8 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| O6Sb2Sr | P-31m | 162 | trigonal | -3m | 5,496.043979 | false |
[CIF]
data_LiTa2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63746479
_cell_length_b 4.63746479
_cell_length_c 4.63746479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTa2Cd
_chemical_formula_sum 'Li1 Ta2 Cd1'
_cell_volume 70.52236655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 3.27918280 3.27918280 3.27918280 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 1.63959140 1.63959140 1.63959140 1
Ta Ta3 1 4.91877420 4.91877420 4.91877420 1
[/CIF]
| CdLiTa2 | Fm-3m | 225 | cubic | m-3m | 11,331.592305 | false |
[CIF]
data_FeSnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79707027
_cell_length_b 4.79707027
_cell_length_c 4.79707027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnSb
_chemical_formula_sum 'Fe1 Sn1 Sb1'
_cell_volume 78.05724948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 3.39204092 3.39204092 3.39204092 1
Sn Sn2 1 1.69602046 1.69602046 1.69602046 1
[/CIF]
| FeSbSn | F-43m | 216 | cubic | -43m | 6,303.612243 | false |
[CIF]
data_HfZnInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67037709
_cell_length_b 4.67037709
_cell_length_c 4.67037709
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnInPt
_chemical_formula_sum 'Hf1 Zn1 In1 Pt1'
_cell_volume 72.03454935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.95368297 4.95368297 4.95368297 1
In In1 1 3.30245531 3.30245531 3.30245531 1
Pt Pt2 1 1.65122766 1.65122766 1.65122766 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfInPtZn | F-43m | 216 | cubic | -43m | 12,765.54165 | false |
[CIF]
data_Ta2MnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75340079
_cell_length_b 3.85528757
_cell_length_c 4.17750159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnSi
_chemical_formula_sum 'Ta2 Mn1 Si1'
_cell_volume 60.45028365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 1.87670039 0.00000000 2.08875080 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.00000000 1.92764379 2.08875080 1
Ta Ta3 1 1.87670039 1.92764379 0.00000000 1
[/CIF]
| MnSiTa2 | Pmmm | 47 | orthorhombic | mmm | 12,221.710848 | false |
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