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_NbReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04779024
_cell_length_b 4.04779024
_cell_length_c 4.04779024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReO3
_chemical_formula_sum 'Nb1 Re1 O3'
_cell_volume 66.32144755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 2.02389512 0.00000000 0.00000000 1
O O2 1 0.00000000 2.02389512 0.00000000 1
O O3 1 0.00000000 0.00000000 2.02389512 1
Re Re4 1 2.02389512 2.02389512 2.02389512 1
[/CIF]
| NbO3Re | Pm-3m | 221 | cubic | m-3m | 8,190.134229 | false |
[CIF]
data_Hg5Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71307480
_cell_length_b 5.71307480
_cell_length_c 6.14383550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg5Se
_chemical_formula_sum 'Hg5 Se1'
_cell_volume 173.66409246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.85653740 1.64922264 0.00000000 1
Hg Hg1 1 0.00000000 3.29844527 0.00000000 1
Hg Hg2 1 -1.42826870 2.47383396 3.07191775 1
Hg Hg3 1 1.42826870 2.47383396 3.07191775 1
Hg Hg4 1 2.85653740 0.00000000 3.07191775 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Hg5Se | P6/mmm | 191 | hexagonal | 6/mmm | 10,344.993004 | false |
[CIF]
data_NaPdRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83101869
_cell_length_b 4.83101869
_cell_length_c 4.83101869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPdRh3
_chemical_formula_sum 'Na1 Pd1 Rh3'
_cell_volume 112.74989679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 2.41550935 0.00000000 2.41550935 1
Rh Rh2 1 2.41550935 2.41550935 0.00000000 1
Rh Rh3 1 0.00000000 2.41550935 2.41550935 1
Pd Pd4 1 2.41550935 2.41550935 2.41550935 1
[/CIF]
| NaPdRh3 | Pm-3m | 221 | cubic | m-3m | 6,452.562769 | false |
[CIF]
data_ZrAsCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70175287
_cell_length_b 5.70175287
_cell_length_c 6.87309686
_cell_angle_alpha 112.21661350
_cell_angle_beta 112.21661350
_cell_angle_gamma 32.72691214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAsCl2
_chemical_formula_sum 'Zr1 As1 Cl2'
_cell_volume 111.02659622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34539951 0.00000000 3.94405408 1
Cl Cl1 1 8.30838690 0.00000000 5.79361064 1
Cl Cl2 1 8.33503228 0.00000000 2.10349155 1
Zr Zr3 1 3.59393587 -0.00000000 3.95115430 1
[/CIF]
| AsCl2Zr | Cm | 8 | monoclinic | m | 3,545.397733 | false |
[CIF]
data_MgCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25101560
_cell_length_b 4.25101560
_cell_length_c 3.15622606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Sn
_chemical_formula_sum 'Mg1 Co2 Sn1'
_cell_volume 57.03658290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.12550780 0.00000000 1.57811303 1
Co Co1 1 0.00000000 2.12550780 1.57811303 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 2.12550780 2.12550780 0.00000000 1
[/CIF]
| Co2MgSn | P4/mmm | 123 | tetragonal | 4/mmm | 7,595.194188 | false |
[CIF]
data_Cd2SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59048794
_cell_length_b 4.59048794
_cell_length_c 4.59048794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2SiOs
_chemical_formula_sum 'Cd2 Si1 Os1'
_cell_volume 68.40085871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62298258 1.62298258 1.62298257 1
Cd Cd1 1 3.24596515 3.24596515 3.24596515 1
Os Os2 1 4.86894773 4.86894773 4.86894773 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cd2OsSi | F-43m | 216 | cubic | -43m | 10,757.863929 | false |
[CIF]
data_SiSn2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80934269
_cell_length_b 4.80934269
_cell_length_c 3.39496376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSn2W
_chemical_formula_sum 'Si1 Sn2 W1'
_cell_volume 78.52475506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 2.40467135 1.69748188 1
Sn Sn2 1 2.40467135 0.00000000 1.69748188 1
W W3 1 2.40467135 2.40467135 0.00000000 1
[/CIF]
| SiSn2W | P4/mmm | 123 | tetragonal | 4/mmm | 9,502.17236 | false |
[CIF]
data_HfScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91403249
_cell_length_b 4.91403249
_cell_length_c 4.91403249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScAgSn
_chemical_formula_sum 'Hf1 Sc1 Ag1 Sn1'
_cell_volume 83.90717011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 5.21211855 5.21211855 5.21211855 1
Hf Hf1 1 3.47474570 3.47474570 3.47474570 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 1.73737285 1.73737285 1.73737285 1
[/CIF]
| AgHfScSn | F-43m | 216 | cubic | -43m | 8,906.063903 | false |
[CIF]
data_Sc2NiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56895091
_cell_length_b 4.56895091
_cell_length_c 4.56895091
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiW
_chemical_formula_sum 'Sc2 Ni1 W1'
_cell_volume 67.44262683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 3.23073617 3.23073617 3.23073617 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 1.61536809 1.61536809 1.61536809 1
W W3 1 4.84610426 4.84610426 4.84610426 1
[/CIF]
| NiSc2W | F-43m | 216 | cubic | -43m | 8,185.302203 | false |
[CIF]
data_InHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07032907
_cell_length_b 5.07032907
_cell_length_c 5.07032907
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InHgPb
_chemical_formula_sum 'In1 Hg1 Pb1'
_cell_volume 92.17081807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.37789610 5.37789610 5.37789611 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 3.58526407 3.58526407 3.58526407 1
[/CIF]
| HgInPb | F-43m | 216 | cubic | -43m | 9,415.246807 | false |
[CIF]
data_MnGaAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85660599
_cell_length_b 4.85660599
_cell_length_c 4.85660599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaAu3
_chemical_formula_sum 'Mn1 Ga1 Au3'
_cell_volume 114.55092844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 2.42830300 0.00000000 2.42830300 1
Au Au2 1 2.42830300 2.42830300 0.00000000 1
Au Au3 1 0.00000000 2.42830300 2.42830300 1
Ga Ga4 1 2.42830300 2.42830300 2.42830300 1
[/CIF]
| Au3GaMn | Pm-3m | 221 | cubic | m-3m | 10,372.823681 | false |
[CIF]
data_ZrRhPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78564795
_cell_length_b 4.78564795
_cell_length_c 4.78564795
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRhPbAu
_chemical_formula_sum 'Zr1 Rh1 Pb1 Au1'
_cell_volume 77.50098896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.69198206 1.69198206 1.69198206 1
Pb Pb1 1 5.07594618 5.07594618 5.07594618 1
Rh Rh2 1 3.38396412 3.38396412 3.38396412 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuPbRhZr | F-43m | 216 | cubic | -43m | 12,819.113785 | false |
[CIF]
data_PtAuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89306676
_cell_length_b 4.89306676
_cell_length_c 3.46332471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtAuBr2
_chemical_formula_sum 'Pt1 Au1 Br2'
_cell_volume 82.91927457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 2.44653338 2.44653338 0.00000000 1
Br Br1 1 2.44653338 0.00000000 1.73166236 1
Br Br2 1 0.00000000 2.44653338 1.73166236 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuBr2Pt | P4/mmm | 123 | tetragonal | 4/mmm | 11,051.504223 | false |
[CIF]
data_InMoW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38103528
_cell_length_b 3.38103528
_cell_length_c 6.11093093
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InMoW2
_chemical_formula_sum 'In1 Mo1 W2'
_cell_volume 69.85649317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 3.05546547 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 1.69051764 1.69051764 1.34469306 1
W W3 1 1.69051764 1.69051764 4.76623787 1
[/CIF]
| InMoW2 | P4/mmm | 123 | tetragonal | 4/mmm | 13,750.362547 | false |
[CIF]
data_TbSmW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98739100
_cell_length_b 4.98739100
_cell_length_c 4.98739100
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSmW2
_chemical_formula_sum 'Tb1 Sm1 W2'
_cell_volume 87.72133960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 3.52661800 3.52661800 3.52661800 1
W W2 1 5.28992700 5.28992700 5.28992700 1
W W3 1 1.76330900 1.76330900 1.76330900 1
[/CIF]
| SmTbW2 | Fm-3m | 225 | cubic | m-3m | 12,814.754262 | false |
[CIF]
data_Hf3Ti5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26824093
_cell_length_b 5.67753454
_cell_length_c 6.08114932
_cell_angle_alpha 74.13793921
_cell_angle_beta 89.62603543
_cell_angle_gamma 62.52177644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ti5
_chemical_formula_sum 'Hf3 Ti5'
_cell_volume 153.69494668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.06967273 1.85889943 5.73213177 1
Hf Hf1 1 5.24971244 5.49363255 1.44287871 1
Hf Hf2 1 1.76704480 3.21085905 2.23241112 1
Ti Ti3 1 5.24749392 0.94500931 2.92538511 1
Ti Ti4 1 5.31095475 6.38676721 4.35331637 1
Ti Ti5 1 1.81078748 4.15220446 5.03010328 1
Ti Ti6 1 4.42516275 2.74528046 0.70241330 1
Ti Ti7 1 4.33730086 3.69317848 3.64480892 1
[/CIF]
| Hf3Ti5 | P1 | 1 | triclinic | 1 | 8,371.08831 | false |
[CIF]
data_KGdNp2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73237301
_cell_length_b 5.73237301
_cell_length_c 5.73237301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdNp2
_chemical_formula_sum 'K1 Gd1 Np2'
_cell_volume 133.19512503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.05339983 4.05339983 4.05339983 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Np Np2 1 6.08009974 6.08009974 6.08009974 1
Np Np3 1 2.02669991 2.02669991 2.02669991 1
[/CIF]
| GdKNp2 | Fm-3m | 225 | cubic | m-3m | 8,357.209321 | false |
[CIF]
data_LaFe2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98889240
_cell_length_b 2.98889240
_cell_length_c 7.24635161
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe2Tc
_chemical_formula_sum 'La1 Fe2 Tc1'
_cell_volume 64.73512114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 1.49444620 1.49444620 1.34296417 1
Fe Fe1 1 1.49444620 1.49444620 5.90338744 1
La La2 1 0.00000000 0.00000000 3.62317580 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Fe2LaTc | P4/mmm | 123 | tetragonal | 4/mmm | 8,965.205174 | false |
[CIF]
data_CuTcP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89773360
_cell_length_b 2.89773360
_cell_length_c 5.79382187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTcP
_chemical_formula_sum 'Cu1 Tc1 P1'
_cell_volume 42.13205897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000001 1.67300728 0.07724885 1
P P1 1 0.00000000 0.00000000 2.03258146 1
Tc Tc2 1 1.44886679 0.83650365 3.68399155 1
[/CIF]
| CuPTc | P3m1 | 156 | trigonal | 3m | 7,623.443387 | false |
[CIF]
data_MgAl2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13127624
_cell_length_b 3.13127624
_cell_length_c 6.20324276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl2Fe
_chemical_formula_sum 'Mg1 Al2 Fe1'
_cell_volume 60.82211843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 1.56563812 1.56563812 0.20424549 1
Al Al1 1 0.00000000 0.00000000 1.80929777 1
Fe Fe2 1 1.56563812 1.56563812 2.80123059 1
Mg Mg3 1 0.00000000 0.00000000 4.49009029 1
[/CIF]
| Al2FeMg | P4mm | 99 | tetragonal | 4mm | 3,661.497181 | false |
[CIF]
data_Re2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37596156
_cell_length_b 4.37596156
_cell_length_c 4.37596156
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2PPd
_chemical_formula_sum 'Re2 P1 Pd1'
_cell_volume 59.25233858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 1.54713605 1.54713605 1.54713604 1
Re Re2 1 3.09427209 3.09427209 3.09427209 1
Re Re3 1 4.64140813 4.64140813 4.64140813 1
[/CIF]
| PPdRe2 | F-43m | 216 | cubic | -43m | 14,287.296089 | false |
[CIF]
data_Sm(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51799147
_cell_length_b 5.51799147
_cell_length_c 5.51799147
_cell_angle_alpha 147.39189716
_cell_angle_beta 107.45659287
_cell_angle_gamma 81.81560382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CrB3)2
_chemical_formula_sum 'Sm1 Cr2 B6'
_cell_volume 84.35767260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 1.54909100 0.00000000 2.88986846 1
Cr Cr2 1 0.00000000 3.26452700 1.28043254 1
B B3 1 1.54909100 2.34487057 0.00000000 1
B B4 1 -0.00000000 0.91965643 4.17030100 1
B B5 1 1.54909100 1.71883223 1.64314864 1
B B6 1 1.54909100 1.71883223 -1.64314864 1
B B7 1 -0.00000000 1.54569477 5.81344964 1
B B8 1 -0.00000000 1.54569477 2.52715236 1
[/CIF]
| B6Cr2Sm | Immm | 71 | orthorhombic | mmm | 6,283.6524 | false |
[CIF]
data_SrCdOsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87378502
_cell_length_b 4.87378502
_cell_length_c 4.87378502
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdOsPd
_chemical_formula_sum 'Sr1 Cd1 Os1 Pd1'
_cell_volume 81.86233147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.44628644 3.44628644 3.44628644 1
Os Os1 1 1.72314322 1.72314322 1.72314322 1
Pd Pd2 1 5.16942966 5.16942966 5.16942966 1
Sr Sr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdOsPdSr | F-43m | 216 | cubic | -43m | 10,074.941543 | false |
[CIF]
data_MnSbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57005185
_cell_length_b 6.57005185
_cell_length_c 6.57005185
_cell_angle_alpha 149.42439278
_cell_angle_beta 149.42439278
_cell_angle_gamma 43.78699346
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbPb
_chemical_formula_sum 'Mn1 Sb1 Pb1'
_cell_volume 73.17647152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 -0.00000000 0.22390661 1
Pb Pb1 1 0.00000000 -0.00000000 4.35355708 1
Sb Sb2 1 0.00000000 -0.00000000 7.61495710 1
[/CIF]
| MnPbSb | I4mm | 107 | tetragonal | 4mm | 8,711.511885 | false |
[CIF]
data_TiSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12826858
_cell_length_b 4.12826858
_cell_length_c 4.12826858
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRh
_chemical_formula_sum 'Ti1 Si1 Rh1'
_cell_volume 49.74951324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 1.45956336 1.45956336 1.45956336 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 2.91912671 2.91912671 2.91912671 1
[/CIF]
| RhSiTi | F-43m | 216 | cubic | -43m | 5,969.921654 | false |
[CIF]
data_Ti2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28209866
_cell_length_b 4.28209866
_cell_length_c 4.28209866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoTc
_chemical_formula_sum 'Ti2 Co1 Tc1'
_cell_volume 55.52070982
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 3.02790100 3.02790100 3.02790100 1
Ti Ti2 1 4.54185150 4.54185150 4.54185150 1
Ti Ti3 1 1.51395050 1.51395050 1.51395050 1
[/CIF]
| CoTcTi2 | Fm-3m | 225 | cubic | m-3m | 7,583.99037 | false |
[CIF]
data_CaVSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46384971
_cell_length_b 4.82912217
_cell_length_c 6.08509704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVSb2
_chemical_formula_sum 'Ca1 V1 Sb2'
_cell_volume 101.78756883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.03305338 1
Sb Sb1 1 1.73192485 2.41456108 5.57134416 1
Sb Sb2 1 0.00000000 0.00000000 2.04985226 1
V V3 1 1.73192485 2.41456108 2.55849274 1
[/CIF]
| CaSb2V | Pmm2 | 25 | orthorhombic | mm2 | 5,457.600721 | false |
[CIF]
data_NaCaV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40153323
_cell_length_b 4.72602434
_cell_length_c 5.34080115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaV2
_chemical_formula_sum 'Na1 Ca1 V2'
_cell_volume 85.85727107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.70076662 2.36301217 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.00000000 2.36301217 2.67040057 1
V V3 1 1.70076662 0.00000000 2.67040057 1
[/CIF]
| CaNaV2 | Pmmm | 47 | orthorhombic | mmm | 3,190.262083 | false |
[CIF]
data_Mg3Zn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43505485
_cell_length_b 8.43505485
_cell_length_c 4.86974206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zn5
_chemical_formula_sum 'Mg6 Zn10'
_cell_volume 300.06297546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -1.63570302 2.83312074 3.65230655 1
Mg Mg1 1 -2.58182440 4.47185104 1.21743552 1
Mg Mg2 1 3.27140604 0.00000000 3.65230655 1
Mg Mg3 1 1.63570302 2.83312074 1.21743552 1
Mg Mg4 1 5.16364881 0.00000000 1.21743552 1
Mg Mg5 1 2.58182440 4.47185104 3.65230655 1
Zn Zn6 1 -0.80874270 1.40078345 1.21743552 1
Zn Zn7 1 -3.40878472 5.90418832 3.65230655 1
Zn Zn8 1 1.61748541 0.00000000 1.21743552 1
Zn Zn9 1 0.80874270 1.40078345 3.65230655 1
Zn Zn10 1 0.00000000 4.86998119 0.00000000 1
Zn Zn11 1 0.00000000 4.86998119 2.43487103 1
Zn Zn12 1 4.21752742 2.43499059 0.00000000 1
Zn Zn13 1 4.21752742 2.43499059 2.43487103 1
Zn Zn14 1 6.81756944 0.00000000 3.65230655 1
Zn Zn15 1 3.40878472 5.90418832 1.21743552 1
[/CIF]
| Mg6Zn10 | P6_3/mcm | 193 | hexagonal | 6/mmm | 4,429.555064 | false |
[CIF]
data_YCrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43042994
_cell_length_b 3.43042994
_cell_length_c 7.95739371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCrCl2
_chemical_formula_sum 'Y1 Cr1 Cl2'
_cell_volume 93.64141217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 7.52105703 1
Cl Cl1 1 1.71521497 1.71521497 2.60872450 1
Cr Cr2 1 0.00000000 0.00000000 3.81962959 1
Y Y3 1 1.71521497 1.71521497 5.94407308 1
[/CIF]
| Cl2CrY | P4mm | 99 | tetragonal | 4mm | 3,755.981114 | false |
[CIF]
data_NaNbTcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68933216
_cell_length_b 4.68933216
_cell_length_c 4.68933216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbTcSn
_chemical_formula_sum 'Na1 Nb1 Tc1 Sn1'
_cell_volume 72.91518653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 4.97378786 4.97378786 4.97378786 1
Sn Sn2 1 3.31585857 3.31585857 3.31585857 1
Tc Tc3 1 1.65792929 1.65792929 1.65792928 1
[/CIF]
| NaNbSnTc | F-43m | 216 | cubic | -43m | 7,595.266659 | false |
[CIF]
data_BeCdSiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55405104
_cell_length_b 4.55405104
_cell_length_c 4.55405104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCdSiS
_chemical_formula_sum 'Be1 Cd1 Si1 S1'
_cell_volume 66.78496187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 1.61010019 1.61010019 1.61010018 1
S S2 1 4.83030056 4.83030056 4.83030056 1
Si Si3 1 3.22020037 3.22020037 3.22020037 1
[/CIF]
| BeCdSSi | F-43m | 216 | cubic | -43m | 4,514.641979 | false |
[CIF]
data_HfZn2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04398783
_cell_length_b 3.29122888
_cell_length_c 6.06301433
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.63281917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZn2Co
_chemical_formula_sum 'Hf1 Zn2 Co1'
_cell_volume 60.67795252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.86358928 0.00000000 3.03074544 1
Hf Hf1 1 1.30391080 1.64561444 4.34237578 1
Zn Zn2 1 0.01645879 0.00000000 0.17615148 1
Zn Zn3 1 1.48625816 1.64561444 1.53564875 1
[/CIF]
| CoHfZn2 | Pm | 6 | monoclinic | m | 10,075.860401 | false |
[CIF]
data_Sc2SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90028510
_cell_length_b 4.16279909
_cell_length_c 5.37388286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SnAs
_chemical_formula_sum 'Sc2 Sn1 As1'
_cell_volume 87.25091705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 1.95014255 0.00000000 2.68694143 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 0.00000000 2.08139955 2.68694143 1
Sn Sn3 1 1.95014255 2.08139955 0.00000000 1
[/CIF]
| AsSc2Sn | Pmmm | 47 | orthorhombic | mmm | 5,396.332194 | false |
[CIF]
data_SrSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81131500
_cell_length_b 4.81131500
_cell_length_c 4.81131500
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi2Pt
_chemical_formula_sum 'Sr1 Si2 Pt1'
_cell_volume 78.75468073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.70105673 1.70105673 1.70105673 1
Si Si1 1 5.10317019 5.10317019 5.10317019 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 3.40211346 3.40211346 3.40211346 1
[/CIF]
| PtSi2Sr | F-43m | 216 | cubic | -43m | 7,145.164846 | false |
[CIF]
data_Ti2ReSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25291995
_cell_length_b 3.25291995
_cell_length_c 5.98798724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ReSe
_chemical_formula_sum 'Ti2 Re1 Se1'
_cell_volume 63.36181652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 2.99399362 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 1.62645998 1.62645998 1.54617765 1
Ti Ti3 1 1.62645998 1.62645998 4.44180959 1
[/CIF]
| ReSeTi2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,458.240686 | false |
[CIF]
data_Sr2LiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42668411
_cell_length_b 5.42668411
_cell_length_c 4.49300434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiSb
_chemical_formula_sum 'Sr2 Li1 Sb1'
_cell_volume 132.31403740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 2.71334205 2.71334205 0.00000000 1
Sr Sr2 1 2.71334205 0.00000000 2.24650217 1
Sr Sr3 1 0.00000000 2.71334205 2.24650217 1
[/CIF]
| LiSbSr2 | P4/mmm | 123 | tetragonal | 4/mmm | 3,814.487377 | false |
[CIF]
data_BaTlCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32553688
_cell_length_b 5.32553688
_cell_length_c 5.32553688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTlCoSn
_chemical_formula_sum 'Ba1 Tl1 Co1 Sn1'
_cell_volume 106.80096861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.88286162 1.88286162 1.88286162 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 5.64858486 5.64858486 5.64858486 1
Tl Tl3 1 3.76572324 3.76572324 3.76572324 1
[/CIF]
| BaCoSnTl | F-43m | 216 | cubic | -43m | 8,074.896502 | false |
[CIF]
data_KNbCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67223753
_cell_length_b 4.67223753
_cell_length_c 4.67223753
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbCrFe
_chemical_formula_sum 'K1 Nb1 Cr1 Fe1'
_cell_volume 72.12066833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 4.95565626 4.95565626 4.95565626 1
Fe Fe1 1 3.30377084 3.30377084 3.30377084 1
K K2 1 -0.00000000 -0.00000000 0.00000000 1
Nb Nb3 1 1.65188542 1.65188542 1.65188542 1
[/CIF]
| CrFeKNb | F-43m | 216 | cubic | -43m | 5,522.318315 | false |
[CIF]
data_CrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98941977
_cell_length_b 2.98941977
_cell_length_c 2.98941977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrRu
_chemical_formula_sum 'Cr1 Ru1'
_cell_volume 26.71534008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 1.49470989 1.49470989 1.49470989 1
[/CIF]
| CrRu | Pm-3m | 221 | cubic | m-3m | 9,514.093329 | false |
[CIF]
data_Mn3ZnP3O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76305628
_cell_length_b 6.16683800
_cell_length_c 10.32883510
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.98560597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3ZnP3O13
_chemical_formula_sum 'Mn6 Zn2 P6 O26'
_cell_volume 486.98692537
_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
Mn Mn0 1 2.33091104 4.62512850 2.14098829 1
Mn Mn1 1 3.64111733 1.54170950 8.03137886 1
Mn Mn2 1 5.22132829 4.62512850 4.39189917 1
Mn Mn3 1 0.00000000 3.08341900 0.00000000 1
Mn Mn4 1 0.75070008 1.54170950 5.78046798 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Zn Zn6 1 4.64265016 1.54170950 1.59896388 1
Zn Zn7 1 1.32937821 4.62512850 8.57340328 1
P P8 1 0.74655930 4.62512850 5.00328896 1
P P9 1 5.22546907 1.54170950 5.16907820 1
P P10 1 4.33733791 4.62512850 7.74201571 1
P P11 1 1.63469046 1.54170950 2.43035144 1
P P12 1 0.93931145 1.54170950 8.98025727 1
P P13 1 5.03271692 4.62512850 1.19210988 1
O O14 1 1.59277929 1.54170950 7.56653220 1
O O15 1 5.09222921 2.73234708 4.15962334 1
O O16 1 4.93728503 4.62512850 6.35965205 1
O O17 1 0.11314404 2.86249820 9.11028047 1
O O18 1 4.00476226 1.54170950 6.11552541 1
O O19 1 5.23281576 1.54170950 9.21906376 1
O O20 1 1.96726611 4.62512850 4.05684174 1
O O21 1 5.85888432 5.94591720 1.06208668 1
O O22 1 -0.54710424 4.62512850 4.20596865 1
O O23 1 6.51913261 1.54170950 5.96639851 1
O O24 1 3.36584307 5.80618898 8.04798017 1
O O25 1 0.73921260 4.62512850 0.95330339 1
O O26 1 2.60618530 2.72276998 2.12438698 1
O O27 1 2.19380717 1.54170950 9.88165107 1
O O28 1 1.03474334 1.54170950 3.81271510 1
O O29 1 5.85888432 3.30433980 1.06208668 1
O O30 1 5.09222921 0.35107192 4.15962334 1
O O31 1 0.87979915 3.43449092 6.01274381 1
O O32 1 3.36584307 3.44406802 8.04798017 1
O O33 1 4.37924908 4.62512850 2.60583495 1
O O34 1 0.50735370 1.54170950 1.34095196 1
O O35 1 5.46467467 4.62512850 8.83141520 1
O O36 1 2.60618530 0.36064902 2.12438698 1
O O37 1 0.11314404 0.22092080 9.11028047 1
O O38 1 0.87979915 5.81576608 6.01274381 1
O O39 1 3.77822119 4.62512850 0.29071608 1
[/CIF]
| Mn6O26P6Zn2 | P2_1/m | 11 | monoclinic | 2/m | 3,621.965631 | false |
[CIF]
data_Mg2B24C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96300246
_cell_length_b 8.96300246
_cell_length_c 5.08758380
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2B24C
_chemical_formula_sum 'Mg4 B48 C2'
_cell_volume 408.71314624
_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
B B0 1 0.88206727 6.22009739 0.42218027 1
B B1 1 8.08093519 2.74290507 0.42218027 1
B B2 1 3.78513214 6.64091995 0.43092593 1
B B3 1 5.17787032 2.32208251 0.43092593 1
B B4 1 6.85489675 6.70891768 0.43239853 1
B B5 1 2.10810571 2.25408478 0.43239853 1
B B6 1 2.41305815 5.31286918 0.44549463 1
B B7 1 6.54994431 3.65013328 0.44549463 1
B B8 1 2.91618016 8.25088770 0.50143928 1
B B9 1 6.04682230 0.71211476 0.50143928 1
B B10 1 1.14958546 7.92514279 0.63266567 1
B B11 1 7.81341700 1.03785967 0.63266567 1
B B12 1 3.44364156 5.63108669 1.91112623 1
B B13 1 5.51936090 3.33191577 1.91112623 1
B B14 1 3.76938647 7.39768139 2.04235262 1
B B15 1 5.19361599 1.56532107 2.04235262 1
B B16 1 0.83136795 6.89455938 2.09829727 1
B B17 1 8.13163451 2.06844308 2.09829727 1
B B18 1 6.73558601 6.58960694 2.11139337 1
B B19 1 2.22741645 2.37339552 2.11139337 1
B B20 1 2.15941872 8.26663337 2.11286597 1
B B21 1 6.80358374 0.69636909 2.11286597 1
B B22 1 1.73859616 5.36356850 2.12161163 1
B B23 1 7.22440630 3.59943396 2.12161163 1
B B24 1 5.36356850 7.22440630 2.96597217 1
B B25 1 3.59943396 1.73859616 2.96597217 1
B B26 1 8.26663337 6.80358374 2.97471783 1
B B27 1 0.69636909 2.15941872 2.97471783 1
B B28 1 2.37339552 6.73558601 2.97619043 1
B B29 1 6.58960694 2.22741645 2.97619043 1
B B30 1 6.89455938 8.13163451 2.98928653 1
B B31 1 2.06844308 0.83136795 2.98928653 1
B B32 1 7.39768139 5.19361599 3.04523118 1
B B33 1 1.56532107 3.76938647 3.04523118 1
B B34 1 5.63108669 5.51936090 3.17645757 1
B B35 1 3.33191577 3.44364156 3.17645757 1
B B36 1 7.92514279 7.81341700 4.45491813 1
B B37 1 1.03785967 1.14958546 4.45491813 1
B B38 1 8.25088770 6.04682230 4.58614452 1
B B39 1 0.71211476 2.91618016 4.58614452 1
B B40 1 5.31286918 6.54994431 4.64208917 1
B B41 1 3.65013328 2.41305815 4.64208917 1
B B42 1 2.25408478 6.85489675 4.65518527 1
B B43 1 6.70891768 2.10810571 4.65518527 1
B B44 1 6.64091995 5.17787032 4.65665787 1
B B45 1 2.32208251 3.78513214 4.65665787 1
B B46 1 6.22009739 8.08093519 4.66540353 1
B B47 1 2.74290507 0.88206727 4.66540353 1
C C48 1 0.00000000 0.00000000 0.00000000 1
C C49 1 4.48150123 4.48150123 2.54379190 1
Mg Mg50 1 4.48150123 4.48150123 0.00000000 1
Mg Mg51 1 0.00000000 4.48150123 1.27189595 1
Mg Mg52 1 0.00000000 0.00000000 2.54379190 1
Mg Mg53 1 4.48150123 0.00000000 3.81568785 1
[/CIF]
| C2B48Mg4 | P-4n2 | 118 | tetragonal | -42m | 2,600.910462 | true |
[CIF]
data_Tc2BTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14162015
_cell_length_b 3.93327238
_cell_length_c 4.91228295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2BTe
_chemical_formula_sum 'Tc2 B1 Te1'
_cell_volume 60.70033259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 0.00000000 1.96663619 2.45614147 1
Tc Tc2 1 1.57081007 1.96663619 0.00000000 1
Te Te3 1 1.57081007 0.00000000 2.45614147 1
[/CIF]
| BTc2Te | Pmmm | 47 | orthorhombic | mmm | 9,197.842367 | false |
[CIF]
data_MgV2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99925829
_cell_length_b 4.99925829
_cell_length_c 4.99925829
_cell_angle_alpha 141.56109240
_cell_angle_beta 126.00278035
_cell_angle_gamma 68.21677449
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2W
_chemical_formula_sum 'Mg1 V2 W1'
_cell_volume 61.83932927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 -0.00000000 2.26950769 1.91647133 1
V V2 1 1.64569221 -0.00000000 2.22280583 1
W W3 1 0.00000000 0.00000000 4.13927716 1
[/CIF]
| MgV2W | Immm | 71 | orthorhombic | mmm | 8,325.019236 | false |
[CIF]
data_AgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91710032
_cell_length_b 10.91710032
_cell_length_c 10.91710032
_cell_angle_alpha 15.80839626
_cell_angle_beta 15.80839626
_cell_angle_gamma 15.80839626
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSe
_chemical_formula_sum 'Ag2 Se2'
_cell_volume 84.15512660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 20.38438010 1
Ag Ag1 1 0.00000000 0.00000000 11.95137903 1
Se Se2 1 0.00000000 0.00000000 3.48680533 1
Se Se3 1 0.00000000 0.00000000 28.84895380 1
[/CIF]
| Ag2Se2 | R-3m | 166 | trigonal | -3m | 7,372.944164 | false |
[CIF]
data_GeOs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42013439
_cell_length_b 4.42013439
_cell_length_c 4.42013439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeOs2Au
_chemical_formula_sum 'Ge1 Os2 Au1'
_cell_volume 61.06486828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.12550700 3.12550700 3.12550700 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 1.56275350 1.56275350 1.56275350 1
Os Os3 1 4.68826050 4.68826050 4.68826050 1
[/CIF]
| AuGeOs2 | Fm-3m | 225 | cubic | m-3m | 17,677.282604 | false |
[CIF]
data_CsKAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95629140
_cell_length_b 5.95629140
_cell_length_c 5.95629140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsKAu2
_chemical_formula_sum 'Cs1 K1 Au2'
_cell_volume 149.42140397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 2.10586702 2.10586702 2.10586702 1
Au Au1 1 6.31760106 6.31760106 6.31760106 1
Cs Cs2 1 4.21173404 4.21173404 4.21173404 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Au2CsK | Fm-3m | 225 | cubic | m-3m | 6,289.328637 | false |
[CIF]
data_V2InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23266110
_cell_length_b 5.23266110
_cell_length_c 5.23266110
_cell_angle_alpha 144.48637188
_cell_angle_beta 132.08624865
_cell_angle_gamma 61.03823255
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2InRh
_chemical_formula_sum 'V2 In1 Rh1'
_cell_volume 61.13769863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 4.50772706 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 -0.00000000 2.12471648 2.34138484 1
V V3 1 1.59584423 0.00000000 2.16634222 1
[/CIF]
| InRhV2 | Immm | 71 | orthorhombic | mmm | 8,680.752756 | false |
[CIF]
data_YHfTlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04729986
_cell_length_b 5.04729986
_cell_length_c 5.04729986
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHfTlCr
_chemical_formula_sum 'Y1 Hf1 Tl1 Cr1'
_cell_volume 90.92060644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 1.78448998 1.78448998 1.78448998 1
Tl Tl2 1 3.56897996 3.56897996 3.56897996 1
Y Y3 1 5.35346994 5.35346994 5.35346994 1
[/CIF]
| CrHfTlY | F-43m | 216 | cubic | -43m | 9,566.030175 | false |
[CIF]
data_KBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19919942
_cell_length_b 4.19919942
_cell_length_c 4.19919942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBe3
_chemical_formula_sum 'K1 Be3'
_cell_volume 74.04564138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.09959971 2.09959971 1
Be Be1 1 2.09959971 0.00000000 2.09959971 1
Be Be2 1 2.09959971 2.09959971 0.00000000 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be3K | Pm-3m | 221 | cubic | m-3m | 1,483.132476 | false |
[CIF]
data_Sr2LiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50940770
_cell_length_b 5.50940770
_cell_length_c 5.50940770
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiAs
_chemical_formula_sum 'Sr2 Li1 As1'
_cell_volume 118.24961551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 3.89573955 3.89573955 3.89573955 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 1.94786977 1.94786977 1.94786977 1
Sr Sr3 1 5.84360932 5.84360932 5.84360932 1
[/CIF]
| AsLiSr2 | Fm-3m | 225 | cubic | m-3m | 3,610.470043 | false |
[CIF]
data_ZrTaB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11119730
_cell_length_b 3.11119730
_cell_length_c 5.43748289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaB2
_chemical_formula_sum 'Zr1 Ta1 B2'
_cell_volume 52.63238011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.55559865 1.55559865 1.81990296 1
B B1 1 1.55559865 1.55559865 3.61757993 1
Ta Ta2 1 0.00000000 0.00000000 2.71874145 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B2TaZr | P4/mmm | 123 | tetragonal | 4/mmm | 9,269.126995 | false |
[CIF]
data_FeP2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92355792
_cell_length_b 3.92355792
_cell_length_c 4.82550521
_cell_angle_alpha 101.35288559
_cell_angle_beta 101.35288559
_cell_angle_gamma 42.51205528
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP2Os
_chemical_formula_sum 'Fe1 P2 Os1'
_cell_volume 49.06540368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 3.14701421 -0.00000000 2.35831709 1
P P2 1 5.23915369 -0.00000000 1.10508338 1
P P3 1 1.05487473 0.00000000 3.61155080 1
[/CIF]
| FeOsP2 | C2/m | 12 | monoclinic | 2/m | 10,424.523109 | false |
[CIF]
data_BeAs2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87632999
_cell_length_b 4.87632999
_cell_length_c 4.87632999
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAs2Pb
_chemical_formula_sum 'Be1 As2 Pb1'
_cell_volume 81.99063751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 1.72404300 1.72404300 1.72404300 1
As As1 1 5.17212900 5.17212900 5.17212900 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 3.44808600 3.44808600 3.44808600 1
[/CIF]
| As2BePb | Fm-3m | 225 | cubic | m-3m | 7,413.642348 | false |
[CIF]
data_Ir2RhW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31956682
_cell_length_b 3.31956682
_cell_length_c 5.49584061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir2RhW
_chemical_formula_sum 'Ir2 Rh1 W1'
_cell_volume 60.56154680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.65978341 1.65978341 4.12770583 1
Ir Ir1 1 1.65978341 1.65978341 1.36813478 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.00000000 0.00000000 2.74792031 1
[/CIF]
| Ir2RhW | P4/mmm | 123 | tetragonal | 4/mmm | 18,403.09304 | false |
[CIF]
data_Mg2NbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12564666
_cell_length_b 5.12564666
_cell_length_c 5.12564666
_cell_angle_alpha 131.92330032
_cell_angle_beta 131.92330032
_cell_angle_gamma 70.35019269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NbPd
_chemical_formula_sum 'Mg2 Nb1 Pd1'
_cell_volume 73.05826750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 2.08792200 2.09483992 1
Mg Mg1 1 2.08792200 -0.00000000 2.09483992 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 4.18967984 1
[/CIF]
| Mg2NbPd | I4/mmm | 139 | tetragonal | 4/mmm | 5,635.338192 | false |
[CIF]
data_Ti2TeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41764717
_cell_length_b 8.41764717
_cell_length_c 8.41764717
_cell_angle_alpha 23.26675101
_cell_angle_beta 23.26675101
_cell_angle_gamma 23.26675101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2TeBr
_chemical_formula_sum 'Ti2 Te1 Br1'
_cell_volume 81.70501652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 -0.00000000 -0.00000000 1
Te Te1 1 0.00000000 0.00000000 12.27942194 1
Ti Ti2 1 0.00000000 -0.00000000 6.11645939 1
Ti Ti3 1 -0.00000000 0.00000000 18.44238448 1
[/CIF]
| BrTeTi2 | R-3m | 166 | trigonal | -3m | 6,162.884077 | false |
[CIF]
data_TiSn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17188307
_cell_length_b 3.17188307
_cell_length_c 8.75137111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.35260893
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSn2Ge
_chemical_formula_sum 'Ti1 Sn2 Ge1'
_cell_volume 86.32348119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 4.37568555 1
Sn Sn1 1 2.01002500 0.00000000 6.70175501 1
Sn Sn2 1 2.01002500 0.00000000 2.04961610 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GeSn2Ti | Cmmm | 65 | orthorhombic | mmm | 6,885.169114 | false |
[CIF]
data_SrHo2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67366076
_cell_length_b 5.67366076
_cell_length_c 5.67366076
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHo2Sc
_chemical_formula_sum 'Sr1 Ho2 Sc1'
_cell_volume 129.14425686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.01782600 6.01782600 6.01782600 1
Ho Ho1 1 2.00594200 2.00594200 2.00594200 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 4.01188400 4.01188400 4.01188400 1
[/CIF]
| Ho2ScSr | Fm-3m | 225 | cubic | m-3m | 5,946.017106 | false |
[CIF]
data_Li2AsOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51818007
_cell_length_b 4.51818007
_cell_length_c 4.51818007
_cell_angle_alpha 130.85882398
_cell_angle_beta 130.85882398
_cell_angle_gamma 72.03747427
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AsOs
_chemical_formula_sum 'Li2 As1 Os1'
_cell_volume 51.59447790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.65441578 1
Li Li1 1 0.00000000 1.87872250 1.82720789 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 1.87872250 0.00000000 1.82720789 1
[/CIF]
| AsLi2Os | I-4m2 | 119 | tetragonal | -42m | 8,980.538471 | false |
[CIF]
data_Na2ReGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20025115
_cell_length_b 3.54108606
_cell_length_c 8.41905438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ReGe
_chemical_formula_sum 'Na2 Re1 Ge1'
_cell_volume 95.40779496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 5.56656872 1
Na Na1 1 1.60012558 1.77054303 7.98383961 1
Na Na2 1 0.00000000 0.00000000 2.59889044 1
Re Re3 1 1.60012558 1.77054303 4.89833726 1
[/CIF]
| GeNa2Re | Pmm2 | 25 | orthorhombic | mm2 | 5,305.398537 | false |
[CIF]
data_CaTaHgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75886719
_cell_length_b 4.75886719
_cell_length_c 4.75886719
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTaHgRh
_chemical_formula_sum 'Ca1 Ta1 Hg1 Rh1'
_cell_volume 76.20715629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 3.36502726 3.36502726 3.36502726 1
Rh Rh2 1 5.04754089 5.04754089 5.04754089 1
Ta Ta3 1 1.68251363 1.68251363 1.68251363 1
[/CIF]
| CaHgRhTa | F-43m | 216 | cubic | -43m | 11,429.218529 | false |
[CIF]
data_FeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29411160
_cell_length_b 6.29411160
_cell_length_c 4.06530067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 49.67914265
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2
_chemical_formula_sum 'Fe2 Hg4'
_cell_volume 122.79003892
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 5.71182802 -0.67015446 3.04897550 1
Fe Fe1 1 5.71182802 0.67015446 1.01632517 1
Hg Hg2 1 4.00390942 1.52441827 3.04897550 1
Hg Hg3 1 7.41974662 1.52441827 3.04897550 1
Hg Hg4 1 4.00390942 -1.52441827 1.01632517 1
Hg Hg5 1 7.41974662 -1.52441827 1.01632517 1
[/CIF]
| Fe2Hg4 | Cmcm | 63 | orthorhombic | mmm | 12,361.065663 | false |
[CIF]
data_Tl2CdRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95125875
_cell_length_b 4.95125875
_cell_length_c 4.95125875
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdRe
_chemical_formula_sum 'Tl2 Cd1 Re1'
_cell_volume 85.82856902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 3.50106864 3.50106864 3.50106864 1
Tl Tl2 1 1.75053432 1.75053432 1.75053432 1
Tl Tl3 1 5.25160296 5.25160296 5.25160296 1
[/CIF]
| CdReTl2 | Fm-3m | 225 | cubic | m-3m | 13,685.883113 | false |
[CIF]
data_VZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21563983
_cell_length_b 6.21563983
_cell_length_c 6.21563983
_cell_angle_alpha 154.22902193
_cell_angle_beta 154.22902193
_cell_angle_gamma 36.76681099
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnAg
_chemical_formula_sum 'V1 Zn1 Ag1'
_cell_volume 45.33056550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 -0.00000000 0.00000000 0.02467022 1
V V1 1 -0.00000000 0.00000000 3.83503809 1
Zn Zn2 1 0.00000000 0.00000000 7.93717085 1
[/CIF]
| AgVZn | I4mm | 107 | tetragonal | 4mm | 8,212.466602 | false |
[CIF]
data_Ga2PtBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07242861
_cell_length_b 5.07242861
_cell_length_c 3.01812111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PtBr
_chemical_formula_sum 'Ga2 Pt1 Br1'
_cell_volume 77.65484364
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 2.53621430 1.50906056 1
Ga Ga2 1 2.53621430 0.00000000 1.50906056 1
Pt Pt3 1 2.53621430 2.53621430 0.00000000 1
[/CIF]
| BrGa2Pt | P4/mmm | 123 | tetragonal | 4/mmm | 8,862.122066 | false |
[CIF]
data_K2BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80873704
_cell_length_b 2.80873704
_cell_length_c 10.89303444
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BMo
_chemical_formula_sum 'K2 B1 Mo1'
_cell_volume 85.93518965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 1.40436852 1.40436852 2.27659768 1
K K2 1 1.40436852 1.40436852 8.61643676 1
Mo Mo3 1 0.00000000 0.00000000 5.44651722 1
[/CIF]
| BK2Mo | P4/mmm | 123 | tetragonal | 4/mmm | 3,574.15777 | false |
[CIF]
data_SrLi2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12608243
_cell_length_b 4.12608243
_cell_length_c 8.14283736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLi2Ca
_chemical_formula_sum 'Sr1 Li2 Ca1'
_cell_volume 138.62819242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 2.06304122 2.06304122 1.86209827 1
Li Li2 1 2.06304122 2.06304122 6.28073909 1
Sr Sr3 1 0.00000000 0.00000000 4.07141868 1
[/CIF]
| CaLi2Sr | P4/mmm | 123 | tetragonal | 4/mmm | 1,695.896895 | false |
[CIF]
data_AlCrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00997063
_cell_length_b 4.00997063
_cell_length_c 3.26524698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrSi2
_chemical_formula_sum 'Al1 Cr1 Si2'
_cell_volume 52.50472885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 2.00498531 2.00498531 0.00000000 1
Si Si2 1 2.00498531 0.00000000 1.63262349 1
Si Si3 1 0.00000000 2.00498531 1.63262349 1
[/CIF]
| AlCrSi2 | P4/mmm | 123 | tetragonal | 4/mmm | 4,274.273939 | false |
[CIF]
data_ZrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15369032
_cell_length_b 6.31684711
_cell_length_c 7.39182488
_cell_angle_alpha 65.05148766
_cell_angle_beta 65.61152607
_cell_angle_gamma 60.89957320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl3
_chemical_formula_sum 'Zr2 Cl6'
_cell_volume 219.66774219
_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
Zr Zr0 1 6.15239426 3.52952080 0.00028146 1
Zr Zr1 1 6.12568478 3.85939098 6.46718000 1
Cl Cl2 1 7.12804511 5.52240078 1.36256388 1
Cl Cl3 1 5.09707717 5.50893745 4.87986906 1
Cl Cl4 1 4.10544259 3.64054353 1.58324330 1
Cl Cl5 1 8.17263645 3.74836824 4.88421817 1
Cl Cl6 1 7.18100187 1.87997433 1.58759241 1
Cl Cl7 1 5.15003393 1.86651099 5.10489759 1
[/CIF]
| Cl6Zr2 | P-1 | 2 | triclinic | -1 | 2,987.186804 | false |
[CIF]
data_Cu2AgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66958669
_cell_length_b 4.66958669
_cell_length_c 2.90485620
_cell_angle_alpha 92.11067282
_cell_angle_beta 92.11067282
_cell_angle_gamma 107.14712903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2AgAs
_chemical_formula_sum 'Cu2 Ag1 As1'
_cell_volume 60.40853671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.77275477 0.00000000 0.00000000 1
As As1 1 -0.00000000 -0.00000000 0.00000000 1
Cu Cu2 1 1.29629048 -1.87862123 1.44963159 1
Cu Cu3 1 1.29629048 1.87862122 1.44963159 1
[/CIF]
| AgAsCu2 | C2/m | 12 | monoclinic | 2/m | 8,518.180757 | false |
[CIF]
data_LaReRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54973363
_cell_length_b 6.54973363
_cell_length_c 6.54973363
_cell_angle_alpha 153.29897659
_cell_angle_beta 150.35405538
_cell_angle_gamma 40.31828062
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaReRu
_chemical_formula_sum 'La1 Re1 Ru1'
_cell_volume 62.32628040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 -0.00000000 -0.00000000 12.28150740 1
Re Re1 1 -0.00000000 0.00000000 8.62608746 1
Ru Ru2 1 -0.00000000 0.00000000 3.68636750 1
[/CIF]
| LaReRu | Imm2 | 44 | orthorhombic | mm2 | 11,354.642639 | false |
[CIF]
data_HgRhPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70019850
_cell_length_b 5.70019850
_cell_length_c 5.70019850
_cell_angle_alpha 139.70396992
_cell_angle_beta 123.89998948
_cell_angle_gamma 71.30936896
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgRhPb2
_chemical_formula_sum 'Hg1 Rh1 Pb2'
_cell_volume 97.50356333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 -0.00000000 0.00000000 4.63166664 1
Pb Pb1 1 1.96341373 0.00000000 2.01103603 1
Pb Pb2 1 -0.00000000 2.68047264 2.62063061 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgPb2Rh | Immm | 71 | orthorhombic | mmm | 12,226.153412 | false |
[CIF]
data_BSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23876963
_cell_length_b 4.23876963
_cell_length_c 4.23876963
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BSbIr
_chemical_formula_sum 'B1 Sb1 Ir1'
_cell_volume 53.85232332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 2.99726275 2.99726275 2.99726275 1
Sb Sb2 1 1.49863137 1.49863137 1.49863137 1
[/CIF]
| BIrSb | F-43m | 216 | cubic | -43m | 10,014.854125 | false |
[CIF]
data_Ge2AsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52071842
_cell_length_b 4.52071842
_cell_length_c 3.25403245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2AsRu
_chemical_formula_sum 'Ge2 As1 Ru1'
_cell_volume 66.50231961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.00000000 2.26035921 1.62701622 1
Ge Ge2 1 2.26035921 0.00000000 1.62701622 1
Ru Ru3 1 2.26035921 2.26035921 0.00000000 1
[/CIF]
| AsGe2Ru | P4/mmm | 123 | tetragonal | 4/mmm | 8,022.036613 | false |
[CIF]
data_YVPdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72462226
_cell_length_b 4.72462226
_cell_length_c 4.72462226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVPdAu
_chemical_formula_sum 'Y1 V1 Pd1 Au1'
_cell_volume 74.57380076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 5.01121866 5.01121866 5.01121866 1
Pd Pd1 1 3.34081244 3.34081244 3.34081244 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 1.67040622 1.67040622 1.67040622 1
[/CIF]
| AuPdVY | F-43m | 216 | cubic | -43m | 9,869.514905 | false |
[CIF]
data_CaNi4P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86958720
_cell_length_b 4.86958720
_cell_length_c 4.86958720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNi4P
_chemical_formula_sum 'Ca1 Ni4 P1'
_cell_volume 81.65098786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.72165907 1.72165907 1.72165906 1
Ni Ni1 1 2.57606938 2.57606938 4.31056688 1
Ni Ni2 1 2.57606938 4.31056688 2.57606938 1
Ni Ni3 1 4.31056688 2.57606938 2.57606938 1
Ni Ni4 1 4.31056688 4.31056688 4.31056688 1
P P5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaNi4P | F-43m | 216 | cubic | -43m | 6,219.581348 | false |
[CIF]
data_Sc2CrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61144771
_cell_length_b 4.61144771
_cell_length_c 4.61144771
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CrOs
_chemical_formula_sum 'Sc2 Cr1 Os1'
_cell_volume 69.34208043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 3.26078595 3.26078595 3.26078595 1
Sc Sc2 1 4.89117892 4.89117892 4.89117892 1
Sc Sc3 1 1.63039297 1.63039297 1.63039297 1
[/CIF]
| CrOsSc2 | Fm-3m | 225 | cubic | m-3m | 7,953.758389 | false |
[CIF]
data_CuIrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76338536
_cell_length_b 4.48581312
_cell_length_c 4.57537729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuIrOs2
_chemical_formula_sum 'Cu1 Ir1 Os2'
_cell_volume 56.71651554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 1.38169268 2.24290656 0.00000000 1
Os Os2 1 1.38169268 0.00000000 2.28768864 1
Os Os3 1 0.00000000 2.24290656 2.28768864 1
[/CIF]
| CuIrOs2 | Pmmm | 47 | orthorhombic | mmm | 18,627.257626 | false |
[CIF]
data_ScGa2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58201984
_cell_length_b 4.58201984
_cell_length_c 4.58201984
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa2Pt
_chemical_formula_sum 'Sc1 Ga2 Pt1'
_cell_volume 68.02301824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.61998865 1.61998865 1.61998865 1
Ga Ga1 1 3.23997730 3.23997730 3.23997730 1
Pt Pt2 1 4.85996595 4.85996595 4.85996595 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ga2PtSc | F-43m | 216 | cubic | -43m | 9,263.793322 | false |
[CIF]
data_KRuW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70101578
_cell_length_b 5.70101578
_cell_length_c 2.64434247
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.68752530
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRuW2
_chemical_formula_sum 'K1 Ru1 W2'
_cell_volume 72.33401315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 2.73394145 -0.00000000 0.00000000 1
W W2 1 1.36697073 -2.50135688 1.32217123 1
W W3 1 1.36697073 2.50135688 1.32217123 1
[/CIF]
| KRuW2 | Cmmm | 65 | orthorhombic | mmm | 11,658.442624 | false |
[CIF]
data_Mg3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19223437
_cell_length_b 4.08985214
_cell_length_c 6.08499222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si
_chemical_formula_sum 'Mg3 Si1'
_cell_volume 79.44423800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 1.59611718 2.04492607 1.61820936 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 1.59611718 2.04492607 4.46678286 1
Si Si3 1 0.00000000 0.00000000 3.04249611 1
[/CIF]
| Mg3Si | Pmmm | 47 | orthorhombic | mmm | 2,111.106862 | false |
[CIF]
data_SnTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12599072
_cell_length_b 4.12599072
_cell_length_c 5.13785246
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTeP
_chemical_formula_sum 'Sn1 Te1 P1'
_cell_volume 75.74757858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.00000000 0.14883028 1
Sn Sn1 1 0.00000000 2.38214185 1.50993130 1
Te Te2 1 2.06299536 1.19107093 3.47909088 1
[/CIF]
| PSnTe | P3m1 | 156 | trigonal | 3m | 6,078.617007 | false |
[CIF]
data_CuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33453750
_cell_length_b 4.33453750
_cell_length_c 2.71127216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPt2
_chemical_formula_sum 'Cu1 Pt2'
_cell_volume 44.11530389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 -0.00000000 2.50254639 0.75005525 1
Pt Pt2 1 2.16726875 1.25127320 1.96121691 1
[/CIF]
| CuPt2 | P-3m1 | 164 | trigonal | -3m | 17,078.196354 | false |
[CIF]
data_SrMnGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39641786
_cell_length_b 3.39641786
_cell_length_c 7.19499639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnGa2
_chemical_formula_sum 'Sr1 Mn1 Ga2'
_cell_volume 82.99899090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.69820893 1.69820893 5.86834569 1
Ga Ga1 1 1.69820893 1.69820893 1.32665070 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 0.00000000 0.00000000 3.59749820 1
[/CIF]
| Ga2MnSr | P4/mmm | 123 | tetragonal | 4/mmm | 5,641.981048 | false |
[CIF]
data_NaGaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87535167
_cell_length_b 4.87535167
_cell_length_c 4.87535167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaPb
_chemical_formula_sum 'Na1 Ga1 Pb1'
_cell_volume 81.94129945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.72369712 1.72369712 1.72369712 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 3.44739423 3.44739423 3.44739423 1
[/CIF]
| GaNaPb | F-43m | 216 | cubic | -43m | 6,077.727267 | false |
[CIF]
data_LiBMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79697794
_cell_length_b 3.79697794
_cell_length_c 3.29157875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.77967943
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBMo2
_chemical_formula_sum 'Li1 B1 Mo2'
_cell_volume 47.28980184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 2.57057871 -0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 1.28528936 1.39724430 1.64578937 1
Mo Mo3 1 1.28528936 -1.39724430 1.64578937 1
[/CIF]
| BLiMo2 | Cmmm | 65 | orthorhombic | mmm | 7,362.444621 | false |
[CIF]
data_KZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62042708
_cell_length_b 4.62042708
_cell_length_c 4.62042708
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrNi
_chemical_formula_sum 'K1 Zr1 Ni1'
_cell_volume 69.74793654
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 3.26713532 3.26713532 3.26713532 1
Zr Zr2 1 4.90070298 4.90070298 4.90070298 1
[/CIF]
| KNiZr | F-43m | 216 | cubic | -43m | 4,500.03211 | false |
[CIF]
data_SnMoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18389855
_cell_length_b 5.18389855
_cell_length_c 5.18389855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnMoBr2
_chemical_formula_sum 'Sn1 Mo1 Br2'
_cell_volume 98.50414009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 5.49835473 5.49835473 5.49835473 1
Mo Mo2 1 3.66556982 3.66556982 3.66556982 1
Sn Sn3 1 1.83278491 1.83278491 1.83278491 1
[/CIF]
| Br2MoSn | F-43m | 216 | cubic | -43m | 6,312.783889 | false |
[CIF]
data_YHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72767760
_cell_length_b 3.72767760
_cell_length_c 3.72767760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHg
_chemical_formula_sum 'Y1 Hg1'
_cell_volume 51.79824338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.86383880 1.86383880 1.86383880 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgY | Pm-3m | 221 | cubic | m-3m | 9,280.607548 | false |
[CIF]
data_LaYHfBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48209213
_cell_length_b 5.48209213
_cell_length_c 5.48209213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYHfBi
_chemical_formula_sum 'La1 Y1 Hf1 Bi1'
_cell_volume 116.49948128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.93821226 1.93821226 1.93821226 1
Hf Hf1 1 5.81463678 5.81463678 5.81463678 1
La La2 1 3.87642452 3.87642452 3.87642452 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiHfLaY | F-43m | 216 | cubic | -43m | 8,769.990405 | false |
[CIF]
data_NbNiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15775767
_cell_length_b 4.15775767
_cell_length_c 4.15775767
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiB4
_chemical_formula_sum 'Nb1 Ni1 B4'
_cell_volume 50.82326024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.67404872 3.67404872 2.20590856 1
B B1 1 3.67404872 2.20590856 3.67404872 1
B B2 1 2.20590856 3.67404872 3.67404872 1
B B3 1 2.20590856 2.20590856 2.20590856 1
Nb Nb4 1 4.40996796 4.40996796 4.40996796 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B4NbNi | F-43m | 216 | cubic | -43m | 6,366.095111 | false |
[CIF]
data_FeWSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36340445
_cell_length_b 4.36340445
_cell_length_c 3.11221804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeWSe2
_chemical_formula_sum 'Fe1 W1 Se2'
_cell_volume 59.25444800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Se Se1 1 0.00000000 2.18170223 1.55610902 1
Se Se2 1 2.18170223 0.00000000 1.55610902 1
W W3 1 2.18170223 2.18170223 0.00000000 1
[/CIF]
| FeSe2W | P4/mmm | 123 | tetragonal | 4/mmm | 11,142.441415 | false |
[CIF]
data_Hf2TiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01391376
_cell_length_b 4.57351751
_cell_length_c 5.73350712
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.89359774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TiMo
_chemical_formula_sum 'Hf2 Ti1 Mo1'
_cell_volume 76.71952989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 1.65520830 2.28675876 1.45028146 1
Hf Hf1 1 -0.01802182 2.28675876 4.11548226 1
Mo Mo2 1 0.81859324 0.00000000 2.78288186 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Hf2MoTi | P2/m | 10 | monoclinic | 2/m | 10,839.607457 | false |
[CIF]
data_MgReHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45803572
_cell_length_b 4.45803572
_cell_length_c 4.45803572
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgReHg
_chemical_formula_sum 'Mg1 Re1 Hg1'
_cell_volume 62.64921515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.57615364 1.57615364 1.57615365 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Re Re2 1 4.72846094 4.72846094 4.72846094 1
[/CIF]
| HgMgRe | F-43m | 216 | cubic | -43m | 10,896.400373 | false |
[CIF]
data_PrPu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12358728
_cell_length_b 6.12358728
_cell_length_c 6.12358728
_cell_angle_alpha 33.60204760
_cell_angle_beta 33.60204760
_cell_angle_gamma 33.60204760
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPu
_chemical_formula_sum 'Pr1 Pu1'
_cell_volume 62.64759500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.00000000 -0.00000000 8.65865756 1
[/CIF]
| PrPu | R-3m | 166 | trigonal | -3m | 10,202.374637 | false |
[CIF]
data_Tl2CrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05272828
_cell_length_b 3.05272828
_cell_length_c 8.61041397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CrRh
_chemical_formula_sum 'Tl2 Cr1 Rh1'
_cell_volume 80.24173893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 4.72289920 1
Rh Rh1 1 1.52636414 1.52636414 5.95905879 1
Tl Tl2 1 0.00000000 0.00000000 8.23292231 1
Tl Tl3 1 1.52636414 1.52636414 2.61115462 1
[/CIF]
| CrRhTl2 | P4mm | 99 | tetragonal | 4mm | 11,664.665786 | false |
[CIF]
data_KBe2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67888475
_cell_length_b 4.67888475
_cell_length_c 3.87858095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBe2Sn
_chemical_formula_sum 'K1 Be2 Sn1'
_cell_volume 84.90974873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 2.33944238 0.00000000 1.93929047 1
Be Be1 1 0.00000000 2.33944238 1.93929047 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 2.33944238 2.33944238 0.00000000 1
[/CIF]
| Be2KSn | P4/mmm | 123 | tetragonal | 4/mmm | 3,438.674736 | false |
[CIF]
data_HfIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85808660
_cell_length_b 4.85808660
_cell_length_c 4.85808660
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIn2Pt
_chemical_formula_sum 'Hf1 In2 Pt1'
_cell_volume 81.07384298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 3.43518598 3.43518598 3.43518598 1
In In1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 1.71759299 1.71759299 1.71759299 1
Pt Pt3 1 5.15277897 5.15277897 5.15277897 1
[/CIF]
| HfIn2Pt | F-43m | 216 | cubic | -43m | 12,354.832749 | false |
[CIF]
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74717631
_cell_length_b 4.74717631
_cell_length_c 4.13680544
_cell_angle_alpha 96.72382064
_cell_angle_beta 96.72382064
_cell_angle_gamma 30.73637842
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.29406631
_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
C C0 1 8.57062290 0.00000000 0.49544164 1
C C1 1 3.87110460 -0.00000000 1.42259070 1
C C2 1 6.72076820 -0.00000000 3.86281559 1
C C3 1 2.27625683 0.00000000 1.70246844 1
C C4 1 6.37628970 -0.00000000 2.40372691 1
C C5 1 1.93177833 -0.00000000 0.24337976 1
C C6 1 4.78144192 -0.00000000 2.68360465 1
C C7 1 0.08192363 -0.00000000 3.61075371 1
[/CIF]
| C8 | C2/m | 12 | monoclinic | 2/m | 3,373.655619 | false |
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