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_Al2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43491270
_cell_length_b 4.43491270
_cell_length_c 2.68780181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2W
_chemical_formula_sum 'Al2 W1'
_cell_volume 45.78234408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.21745635 1.28024902 1.34390090 1
Al Al1 1 0.00000000 2.56049804 1.34390090 1
W W2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2W | P6/mmm | 191 | hexagonal | 6/mmm | 8,625.187451 | false |
[CIF]
data_LaTc2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46960926
_cell_length_b 4.46960926
_cell_length_c 3.66796977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTc2Se
_chemical_formula_sum 'La1 Tc2 Se1'
_cell_volume 73.27652486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 2.23480463 2.23480463 0.00000000 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.00000000 2.23480463 1.83398489 1
Tc Tc3 1 2.23480463 0.00000000 1.83398489 1
[/CIF]
| LaSeTc2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,419.940715 | false |
[CIF]
data_NaTlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55518927
_cell_length_b 5.55518927
_cell_length_c 5.44489590
_cell_angle_alpha 98.66924105
_cell_angle_beta 98.66924105
_cell_angle_gamma 34.69317341
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTlGa2
_chemical_formula_sum 'Na1 Tl1 Ga2'
_cell_volume 94.43970679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.00155598 -0.00000000 4.02560251 1
Ga Ga1 1 7.74369260 -0.00000000 1.35097715 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.87262429 0.00000000 2.68828983 1
[/CIF]
| Ga2NaTl | C2/m | 12 | monoclinic | 2/m | 6,449.801843 | false |
[CIF]
data_ScReSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34472598
_cell_length_b 3.34472598
_cell_length_c 7.23026435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScReSn2
_chemical_formula_sum 'Sc1 Re1 Sn2'
_cell_volume 80.88635464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.61513217 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 1.67236299 1.67236299 2.04025255 1
Sn Sn3 1 1.67236299 1.67236299 5.19001180 1
[/CIF]
| ReScSn2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,619.672376 | false |
[CIF]
data_Li4BeGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91240234
_cell_length_b 4.91240234
_cell_length_c 4.91240234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4BeGa
_chemical_formula_sum 'Li4 Be1 Ga1'
_cell_volume 83.82369332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 1.73679651 1.73679651 1.73679651 1
Li Li2 1 2.60476707 2.60476707 4.34241895 1
Li Li3 1 2.60476707 4.34241895 2.60476707 1
Li Li4 1 4.34241895 2.60476707 2.60476707 1
Li Li5 1 4.34241895 4.34241895 4.34241895 1
[/CIF]
| BeGaLi4 | F-43m | 216 | cubic | -43m | 2,109.738253 | false |
[CIF]
data_AgHg2PO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84929300
_cell_length_b 9.49439200
_cell_length_c 6.27168500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHg2PO4
_chemical_formula_sum 'Ag4 Hg8 P4 O16'
_cell_volume 526.93854873
_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
Ag Ag0 1 4.67973622 1.41320227 3.13584250 1
Ag Ag1 1 0.25508972 3.33399373 3.13584250 1
Ag Ag2 1 8.59420328 6.16039827 3.13584250 1
Ag Ag3 1 4.16955678 8.08118973 3.13584250 1
Hg Hg4 1 6.66329640 4.44283428 4.47671621 1
Hg Hg5 1 6.61064310 9.19003028 1.79496879 1
Hg Hg6 1 2.23864990 0.30436172 1.79496879 1
Hg Hg7 1 2.18599660 5.05155772 1.79496879 1
Hg Hg8 1 2.18599660 5.05155772 4.47671621 1
Hg Hg9 1 2.23864990 0.30436172 4.47671621 1
Hg Hg10 1 6.61064310 9.19003028 4.47671621 1
Hg Hg11 1 6.66329640 4.44283428 1.79496879 1
P P12 1 4.03694128 2.71450364 0.00000000 1
P P13 1 4.81235172 6.77988836 0.00000000 1
P P14 1 0.38770522 7.46169964 0.00000000 1
P P15 1 8.46158778 2.03269236 0.00000000 1
O O16 1 0.43028802 1.87306315 4.95908405 1
O O17 1 1.02819050 6.03629707 0.00000000 1
O O18 1 7.33401971 0.92934907 0.00000000 1
O O19 1 1.51527329 8.56504293 0.00000000 1
O O20 1 3.99435848 6.62025915 1.31260095 1
O O21 1 2.90937321 3.81784693 0.00000000 1
O O22 1 8.41900498 7.62132885 4.95908405 1
O O23 1 7.82110250 3.45809493 0.00000000 1
O O24 1 8.41900498 7.62132885 1.31260095 1
O O25 1 5.45283700 8.20529093 0.00000000 1
O O26 1 4.85493452 2.87413285 4.95908405 1
O O27 1 0.43028802 1.87306315 1.31260095 1
O O28 1 3.39645600 1.28910107 0.00000000 1
O O29 1 5.93991979 5.67654507 0.00000000 1
O O30 1 4.85493452 2.87413285 1.31260095 1
O O31 1 3.99435848 6.62025915 4.95908405 1
[/CIF]
| Ag4Hg8O16P4 | Pbam | 55 | orthorhombic | mmm | 7,613.776461 | false |
[CIF]
data_CoBr2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52492093
_cell_length_b 3.60194929
_cell_length_c 5.51964691
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.06933915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBr2Cl
_chemical_formula_sum 'Co1 Br2 Cl1'
_cell_volume 82.14018241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.29424381 1.80097465 1.56130473 1
Br Br1 1 -0.02046625 1.80097465 3.47842300 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 1.13688878 0.00000000 2.51986386 1
[/CIF]
| Br2ClCo | P2/m | 10 | monoclinic | 2/m | 5,138.768614 | false |
[CIF]
data_Cu4(PO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39967600
_cell_length_b 7.87271789
_cell_length_c 9.55199906
_cell_angle_alpha 109.58101417
_cell_angle_beta 111.78136829
_cell_angle_gamma 92.27824191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4(PO4)3
_chemical_formula_sum 'Cu8 P6 O24'
_cell_volume 478.20495526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 5.00516905 3.46869719 0.67185851 1
Cu Cu1 1 1.00381129 3.85121933 2.41926407 1
Cu Cu2 1 5.07624192 0.47589908 0.80735242 1
Cu Cu3 1 5.30514975 -0.19366986 4.45354570 1
Cu Cu4 1 -1.76285375 4.71537086 3.76169130 1
Cu Cu5 1 2.53848471 0.67048167 5.79597293 1
Cu Cu6 1 -1.53394592 4.04580192 7.40788458 1
Cu Cu7 1 -1.46287305 1.05300381 7.54337849 1
P P8 1 -0.08674648 2.25285231 4.99215307 1
P P9 1 0.21965865 -1.40077313 6.11820739 1
P P10 1 6.80298000 5.69818390 0.50383227 1
P P11 1 -3.26068400 -1.17648290 7.71140473 1
P P12 1 3.32263735 5.92247413 2.09702961 1
P P13 1 3.62904248 2.26884869 3.22308393 1
O O14 1 3.77327004 0.96040622 4.08215948 1
O O15 1 6.13490666 7.04148985 0.62364329 1
O O16 1 2.14916844 2.41817746 2.86027442 1
O O17 1 -0.92738380 2.47619196 6.32679226 1
O O18 1 -2.70615826 2.51834005 8.08712038 1
O O19 1 4.04674504 -0.44757809 6.32972510 1
O O20 1 4.49245212 6.14831228 3.12033596 1
O O21 1 6.24845426 2.00336095 0.12811662 1
O O22 1 4.46967980 2.04550904 1.88844474 1
O O23 1 2.00880638 5.56609776 2.78785711 1
O O24 1 1.53348962 -1.04439676 5.42737989 1
O O25 1 -0.23097404 3.56129478 4.13307752 1
O O26 1 -0.95015612 -1.62661128 5.09490104 1
O O27 1 1.39312756 2.10352354 5.35496258 1
O O28 1 2.44661482 1.35725353 7.79384463 1
O O29 1 3.63765779 4.73306551 1.12303933 1
O O30 1 4.20391078 3.46368630 3.98678058 1
O O31 1 -0.66161478 1.05801470 4.22845642 1
O O32 1 -2.59261066 -2.51978885 7.59159371 1
O O33 1 -0.50444904 4.96927909 1.88551190 1
O O34 1 1.09568118 3.16444747 0.42139237 1
O O35 1 3.22598651 7.25046403 1.26968131 1
O O36 1 -0.09536179 -0.21136451 7.09219767 1
O O37 1 0.31630949 -2.72876303 6.94555569 1
[/CIF]
| Cu8O24P6 | P-1 | 2 | triclinic | -1 | 3,743.973887 | false |
[CIF]
data_CaFe3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97593107
_cell_length_b 4.97593107
_cell_length_c 4.97593107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe3Pb
_chemical_formula_sum 'Ca1 Fe3 Pb1'
_cell_volume 123.20350601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.48796553 2.48796553 2.48796553 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 2.48796553 0.00000000 2.48796553 1
Fe Fe3 1 2.48796553 2.48796553 0.00000000 1
Fe Fe4 1 0.00000000 2.48796553 2.48796553 1
[/CIF]
| CaFe3Pb | Pm-3m | 221 | cubic | m-3m | 5,590.857064 | false |
[CIF]
data_CdCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38709751
_cell_length_b 4.38709751
_cell_length_c 4.38709751
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2Si
_chemical_formula_sum 'Cd1 Cu2 Si1'
_cell_volume 59.70584713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.10214640 3.10214640 3.10214640 1
Cu Cu1 1 4.65321960 4.65321960 4.65321960 1
Cu Cu2 1 1.55107320 1.55107320 1.55107320 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCu2Si | Fm-3m | 225 | cubic | m-3m | 7,442.171569 | false |
[CIF]
data_AlHgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10266079
_cell_length_b 5.10266079
_cell_length_c 5.10266079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlHgTe
_chemical_formula_sum 'Al1 Hg1 Te1'
_cell_volume 93.94530903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 3.60812605 3.60812605 3.60812605 1
Te Te2 1 1.80406303 1.80406303 1.80406303 1
[/CIF]
| AlHgTe | F-43m | 216 | cubic | -43m | 6,277.867637 | false |
[CIF]
data_NaGaMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74324707
_cell_length_b 3.95310515
_cell_length_c 7.00139053
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.40802761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaMo2
_chemical_formula_sum 'Na1 Ga1 Mo2'
_cell_volume 75.58752646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.90219537 1.97655258 5.56065754 1
Mo Mo1 1 -0.41323325 0.00000000 6.96790841 1
Mo Mo2 1 1.08529829 1.97655258 1.34760107 1
Na Na3 1 2.26256961 0.00000000 3.54939730 1
[/CIF]
| GaMo2Na | Pm | 6 | monoclinic | m | 6,252.934249 | false |
[CIF]
data_CrInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40044817
_cell_length_b 4.40044817
_cell_length_c 4.40044817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInRh
_chemical_formula_sum 'Cr1 In1 Rh1'
_cell_volume 60.25259164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 1.55579337 1.55579337 1.55579337 1
Rh Rh2 1 3.11158674 3.11158674 3.11158674 1
[/CIF]
| CrInRh | F-43m | 216 | cubic | -43m | 7,433.372087 | false |
[CIF]
data_ScCd2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07005412
_cell_length_b 4.07005412
_cell_length_c 5.06609377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd2As
_chemical_formula_sum 'Sc1 Cd2 As1'
_cell_volume 83.92156851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.03502706 2.03502706 0.00000000 1
Cd Cd1 1 2.03502706 0.00000000 2.53304689 1
Cd Cd2 1 0.00000000 2.03502706 2.53304689 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsCd2Sc | P4/mmm | 123 | tetragonal | 4/mmm | 6,820.499379 | false |
[CIF]
data_Nd2ZrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27411876
_cell_length_b 5.27411876
_cell_length_c 5.27411876
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2ZrSi
_chemical_formula_sum 'Nd2 Zr1 Si1'
_cell_volume 103.73724639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 5.59404771 5.59404771 5.59404771 1
Nd Nd1 1 1.86468257 1.86468257 1.86468257 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 3.72936514 3.72936514 3.72936514 1
[/CIF]
| Nd2SiZr | Fm-3m | 225 | cubic | m-3m | 6,527.617239 | false |
[CIF]
data_InNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23575727
_cell_length_b 3.23575727
_cell_length_c 6.27477670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNi2Sb
_chemical_formula_sum 'In1 Ni2 Sb1'
_cell_volume 65.69769709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 1.61787864 1.61787864 1.56230739 1
Ni Ni2 1 1.61787864 1.61787864 4.71246931 1
Sb Sb3 1 0.00000000 0.00000000 3.13738835 1
[/CIF]
| InNi2Sb | P4/mmm | 123 | tetragonal | 4/mmm | 8,946.620729 | false |
[CIF]
data_CaMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07087821
_cell_length_b 5.07087821
_cell_length_c 5.07087821
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgSn
_chemical_formula_sum 'Ca1 Mg1 Sn1'
_cell_volume 92.20076884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.58565237 3.58565237 3.58565237 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 5.37847856 5.37847855 5.37847856 1
[/CIF]
| CaMgSn | F-43m | 216 | cubic | -43m | 3,297.511324 | false |
[CIF]
data_ScSi2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76423393
_cell_length_b 4.76423393
_cell_length_c 4.76423393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi2Hg
_chemical_formula_sum 'Sc1 Si2 Hg1'
_cell_volume 76.46527159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 3.36882212 3.36882212 3.36882212 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 1.68441106 1.68441106 1.68441106 1
Si Si3 1 5.05323318 5.05323318 5.05323318 1
[/CIF]
| HgScSi2 | Fm-3m | 225 | cubic | m-3m | 6,552.160334 | false |
[CIF]
data_KLaNbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02987702
_cell_length_b 5.02987702
_cell_length_c 5.02987702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaNbNi
_chemical_formula_sum 'K1 La1 Nb1 Ni1'
_cell_volume 89.98230265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 5.33499022 5.33499022 5.33499023 1
Nb Nb2 1 1.77833007 1.77833007 1.77833008 1
Ni Ni3 1 3.55666015 3.55666015 3.55666015 1
[/CIF]
| KLaNbNi | F-43m | 216 | cubic | -43m | 6,082.52462 | false |
[CIF]
data_TcHgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81205506
_cell_length_b 4.81205506
_cell_length_c 4.81205506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcHgPd3
_chemical_formula_sum 'Tc1 Hg1 Pd3'
_cell_volume 111.42734017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.40602753 2.40602753 2.40602753 1
Pd Pd1 1 0.00000000 2.40602753 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 2.40602753 1
Pd Pd3 1 2.40602753 0.00000000 0.00000000 1
Tc Tc4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgPd3Tc | Pm-3m | 221 | cubic | m-3m | 9,220.97612 | false |
[CIF]
data_MnTeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25991050
_cell_length_b 5.25991050
_cell_length_c 5.25991050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTeBr2
_chemical_formula_sum 'Mn1 Te1 Br2'
_cell_volume 102.90111119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 1.85965919 1.85965919 1.85965919 1
Br Br1 1 5.57897757 5.57897757 5.57897757 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 3.71931838 3.71931838 3.71931838 1
[/CIF]
| Br2MnTe | Fm-3m | 225 | cubic | m-3m | 5,524.517427 | false |
[CIF]
data_CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73299316
_cell_length_b 4.73299316
_cell_length_c 4.43319904
_cell_angle_alpha 114.71158306
_cell_angle_beta 114.71158306
_cell_angle_gamma 30.67513108
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu
_chemical_formula_sum 'Co2 Cu2'
_cell_volume 45.65672708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 3.88722696 -0.00000000 3.82914359 1
Co Co1 1 3.31987410 0.00000000 0.16587126 1
Cu Cu2 1 0.25366894 0.00000000 1.82023347 1
Cu Cu3 1 6.95343212 0.00000000 2.17478137 1
[/CIF]
| Co2Cu2 | C2/m | 12 | monoclinic | 2/m | 8,909.157584 | false |
[CIF]
data_NaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97370892
_cell_length_b 4.96099640
_cell_length_c 5.72432980
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.28327610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHgAu2
_chemical_formula_sum 'Na1 Hg1 Au2'
_cell_volume 83.94122756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78287418 2.48049820 5.64257192 1
Au Au1 1 2.22749109 0.00000000 1.41766420 1
Hg Hg2 1 1.62801396 2.48049820 2.78907786 1
Na Na3 1 0.22965656 0.00000000 4.37554459 1
[/CIF]
| Au2HgNa | Pm | 6 | monoclinic | m | 12,215.741138 | false |
[CIF]
data_CaCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68990156
_cell_length_b 3.94846704
_cell_length_c 6.75413625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuSn2
_chemical_formula_sum 'Ca1 Cu1 Sn2'
_cell_volume 98.40408207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.42591181 1
Cu Cu1 1 1.84495078 1.97423352 5.40814888 1
Sn Sn2 1 0.00000000 0.00000000 6.55010690 1
Sn Sn3 1 1.84495078 1.97423352 1.50117304 1
[/CIF]
| CaCuSn2 | Pmm2 | 25 | orthorhombic | mm2 | 5,755.014157 | false |
[CIF]
data_Li2InFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18292600
_cell_length_b 3.18292600
_cell_length_c 6.25840479
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InFe
_chemical_formula_sum 'Li2 In1 Fe1'
_cell_volume 63.40401109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.00000000 3.12920240 1
Li Li2 1 1.59146300 1.59146300 4.83093613 1
Li Li3 1 1.59146300 1.59146300 1.42746866 1
[/CIF]
| FeInLi2 | P4/mmm | 123 | tetragonal | 4/mmm | 4,833.19867 | false |
[CIF]
data_In2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20453097
_cell_length_b 3.20453097
_cell_length_c 8.16499538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2GaPd
_chemical_formula_sum 'In2 Ga1 Pd1'
_cell_volume 83.84649055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 5.70887994 1
In In1 1 1.60226549 1.60226549 7.95623637 1
In In2 1 0.00000000 0.00000000 2.44147667 1
Pd Pd3 1 1.60226549 1.60226549 4.30589539 1
[/CIF]
| GaIn2Pd | P4mm | 99 | tetragonal | 4mm | 8,036.269284 | false |
[CIF]
data_KInSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46862536
_cell_length_b 3.46862536
_cell_length_c 8.02478814
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KInSi2
_chemical_formula_sum 'K1 In1 Si2'
_cell_volume 96.54913019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.73431268 1.73431268 3.49570468 1
K K1 1 0.00000000 0.00000000 6.25080440 1
Si Si2 1 1.73431268 1.73431268 0.73587885 1
Si Si3 1 0.00000000 0.00000000 1.55479428 1
[/CIF]
| InKSi2 | P4mm | 99 | tetragonal | 4mm | 3,613.302863 | false |
[CIF]
data_ScGa2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21500361
_cell_length_b 5.21500361
_cell_length_c 5.21500361
_cell_angle_alpha 129.21205411
_cell_angle_beta 129.21205411
_cell_angle_gamma 74.66960825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa2Br
_chemical_formula_sum 'Sc1 Ga2 Br1'
_cell_volume 82.95436325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.23640271 -0.00000000 2.07323832 1
Ga Ga1 1 0.00000000 -0.00000000 4.14647664 1
Ga Ga2 1 -0.00000000 2.23640271 2.07323832 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrGa2Sc | I-4m2 | 119 | tetragonal | -42m | 5,290.743913 | false |
[CIF]
data_LiBeNbCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25391163
_cell_length_b 4.25391163
_cell_length_c 4.25391163
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeNbCr
_chemical_formula_sum 'Li1 Be1 Nb1 Cr1'
_cell_volume 54.43151136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.50398488 1.50398488 1.50398488 1
Cr Cr1 1 4.51195464 4.51195464 4.51195464 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 3.00796976 3.00796976 3.00796976 1
[/CIF]
| BeCrLiNb | F-43m | 216 | cubic | -43m | 4,907.214666 | false |
[CIF]
data_LaZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44766622
_cell_length_b 3.44766622
_cell_length_c 6.62101490
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnPt2
_chemical_formula_sum 'La1 Zn1 Pt2'
_cell_volume 78.70004716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.31050745 1
Pt Pt1 1 1.72383311 1.72383311 5.25704498 1
Pt Pt2 1 1.72383311 1.72383311 1.36396992 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| LaPt2Zn | P4/mmm | 123 | tetragonal | 4/mmm | 12,542.727048 | false |
[CIF]
data_KBa2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19657427
_cell_length_b 6.19657427
_cell_length_c 4.77249834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa2Nb
_chemical_formula_sum 'K1 Ba2 Nb1'
_cell_volume 183.25216129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.09828714 0.00000000 2.38624917 1
Ba Ba1 1 0.00000000 3.09828714 2.38624917 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 3.09828714 3.09828714 0.00000000 1
[/CIF]
| Ba2KNb | P4/mmm | 123 | tetragonal | 4/mmm | 3,684.950357 | false |
[CIF]
data_GeMo2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45135513
_cell_length_b 4.45135513
_cell_length_c 3.12127321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeMo2Se
_chemical_formula_sum 'Ge1 Mo2 Se1'
_cell_volume 61.84666315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.00000000 2.22567757 1.56063661 1
Mo Mo2 1 2.22567757 0.00000000 1.56063661 1
Se Se3 1 2.22567757 2.22567757 0.00000000 1
[/CIF]
| GeMo2Se | P4/mmm | 123 | tetragonal | 4/mmm | 9,223.271311 | false |
[CIF]
data_Tc2GeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98968846
_cell_length_b 2.98968846
_cell_length_c 8.08535604
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2GeSb
_chemical_formula_sum 'Tc2 Ge1 Sb1'
_cell_volume 72.26882923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 3.57424378 1
Sb Sb1 1 1.49484423 1.49484423 6.40398491 1
Tc Tc2 1 0.00000000 0.00000000 0.27063199 1
Tc Tc3 1 1.49484423 1.49484423 1.87917339 1
[/CIF]
| GeSbTc2 | P4mm | 99 | tetragonal | 4mm | 9,011.962966 | false |
[CIF]
data_YMgCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74278419
_cell_length_b 3.72378352
_cell_length_c 6.84946466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgCu4
_chemical_formula_sum 'Y2 Mg2 Cu8'
_cell_volume 197.48686217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 3.87139210 0.00000000 0.00000000 1
Cu Cu2 1 1.93569605 1.86189176 0.35475062 1
Cu Cu3 1 5.80708814 1.86189176 6.49471404 1
Cu Cu4 1 7.50027430 1.86189176 2.01621595 1
Cu Cu5 1 4.11390198 1.86189176 2.01621595 1
Cu Cu6 1 0.24250989 1.86189176 4.83324871 1
Cu Cu7 1 3.62888221 1.86189176 4.83324871 1
Mg Mg8 1 1.93569605 0.00000000 5.39584887 1
Mg Mg9 1 5.80708814 0.00000000 1.45361579 1
Y Y10 1 1.93569605 0.00000000 2.52369984 1
Y Y11 1 5.80708814 0.00000000 4.32576482 1
[/CIF]
| Cu8Mg2Y2 | Pmma | 51 | orthorhombic | mmm | 6,178.370496 | false |
[CIF]
data_ScCuPdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42242745
_cell_length_b 4.42242745
_cell_length_c 4.42242745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuPdRh
_chemical_formula_sum 'Sc1 Cu1 Pd1 Rh1'
_cell_volume 61.15995449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 3.12712844 3.12712844 3.12712844 1
Pd Pd1 1 1.56356422 1.56356422 1.56356422 1
Rh Rh2 1 4.69069266 4.69069266 4.69069266 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuPdRhSc | F-43m | 216 | cubic | -43m | 8,629.254852 | false |
[CIF]
data_NbTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00759431
_cell_length_b 3.00759431
_cell_length_c 7.58515455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTc2Sb
_chemical_formula_sum 'Nb1 Tc2 Sb1'
_cell_volume 68.61245250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.66984348 1
Sb Sb1 1 1.50379715 1.50379715 5.81010778 1
Tc Tc2 1 0.00000000 0.00000000 0.15587447 1
Tc Tc3 1 1.50379715 1.50379715 1.74190609 1
[/CIF]
| NbSbTc2 | P4mm | 99 | tetragonal | 4mm | 9,982.694152 | false |
[CIF]
data_ZnFe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40490132
_cell_length_b 3.89400245
_cell_length_c 4.25056268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe2Se
_chemical_formula_sum 'Zn1 Fe2 Se1'
_cell_volume 56.35691025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.70245066 0.00000000 2.12528134 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.00000000 1.94700123 2.12528134 1
Zn Zn3 1 1.70245066 1.94700123 0.00000000 1
[/CIF]
| Fe2SeZn | Pmmm | 47 | orthorhombic | mmm | 7,543.845383 | false |
[CIF]
data_Fe7Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23897502
_cell_length_b 5.23897502
_cell_length_c 5.23897502
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe7Ag
_chemical_formula_sum 'Fe7 Ag1'
_cell_volume 101.67729507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.70451476 3.70451476 3.70451476 1
Fe Fe1 1 1.85225738 1.85225738 3.70451476 1
Fe Fe2 1 1.85225738 3.70451476 1.85225738 1
Fe Fe3 1 0.00000000 1.85225738 1.85225738 1
Fe Fe4 1 3.70451476 1.85225738 1.85225738 1
Fe Fe5 1 1.85225738 0.00000000 1.85225738 1
Fe Fe6 1 1.85225738 1.85225738 -0.00000000 1
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgFe7 | Fm-3m | 225 | cubic | m-3m | 8,145.859789 | false |
[CIF]
data_FeHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52998710
_cell_length_b 4.52998710
_cell_length_c 3.18696716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHgPd2
_chemical_formula_sum 'Fe1 Hg1 Pd2'
_cell_volume 65.39906192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 2.26499355 2.26499355 0.00000000 1
Pd Pd2 1 2.26499355 0.00000000 1.59348358 1
Pd Pd3 1 0.00000000 2.26499355 1.59348358 1
[/CIF]
| FeHgPd2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,915.300428 | false |
[CIF]
data_BiRhW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62221581
_cell_length_b 4.62221581
_cell_length_c 4.62221581
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRhW2
_chemical_formula_sum 'Bi1 Rh1 W2'
_cell_volume 69.82897348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 3.26840014 3.26840014 3.26840014 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 4.90260021 4.90260021 4.90260021 1
W W3 1 1.63420007 1.63420007 1.63420007 1
[/CIF]
| BiRhW2 | Fm-3m | 225 | cubic | m-3m | 16,160.136245 | false |
[CIF]
data_HfCd2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74408201
_cell_length_b 10.74408201
_cell_length_c 10.74408201
_cell_angle_alpha 17.03680470
_cell_angle_beta 17.03680470
_cell_angle_gamma 17.03680470
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCd2Cl
_chemical_formula_sum 'Hf1 Cd2 Cl1'
_cell_volume 92.87949081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 31.49456400 1
Cd Cd1 1 0.00000000 0.00000000 23.57178443 1
Cl Cl2 1 0.00000000 0.00000000 16.54386573 1
Hf Hf3 1 0.00000000 0.00000000 7.78293837 1
[/CIF]
| Cd2ClHf | R3m | 160 | trigonal | 3m | 7,844.42741 | false |
[CIF]
data_Y2ZrCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24503469
_cell_length_b 5.24503469
_cell_length_c 5.24503469
_cell_angle_alpha 125.80575212
_cell_angle_beta 125.80575212
_cell_angle_gamma 80.20763449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZrCr
_chemical_formula_sum 'Y2 Zr1 Cr1'
_cell_volume 91.59562179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 2.38911446 -0.00000000 2.00590710 1
Y Y2 1 0.00000000 -0.00000000 4.01181419 1
Zr Zr3 1 -0.00000000 2.38911446 2.00590710 1
[/CIF]
| CrY2Zr | I-4m2 | 119 | tetragonal | -42m | 5,819.992649 | false |
[CIF]
data_GaMoOsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37049497
_cell_length_b 4.37049497
_cell_length_c 4.37049497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaMoOsRh
_chemical_formula_sum 'Ga1 Mo1 Os1 Rh1'
_cell_volume 59.03055650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.54520332 1.54520332 1.54520332 1
Os Os1 1 4.63560995 4.63560995 4.63560995 1
Rh Rh2 1 3.09040663 3.09040663 3.09040663 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GaMoOsRh | F-43m | 216 | cubic | -43m | 12,906.638339 | false |
[CIF]
data_ScOsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22504612
_cell_length_b 3.22504612
_cell_length_c 6.53570506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOsSe2
_chemical_formula_sum 'Sc1 Os1 Se2'
_cell_volume 67.97736166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.26785253 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 1.61252306 1.61252306 1.66477453 1
Se Se3 1 1.61252306 1.61252306 4.87093053 1
[/CIF]
| OsScSe2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,602.722264 | false |
[CIF]
data_MgCrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07667587
_cell_length_b 8.44411796
_cell_length_c 9.40519117
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.18380671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrP2O7
_chemical_formula_sum 'Mg4 Cr4 P8 O28'
_cell_volume 527.50601070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 2.24744657 0.52944510 7.19557730 1
Mg Mg1 1 -0.03842188 4.75150408 6.04585840 1
Mg Mg2 1 3.86999697 3.69261388 2.78176540 1
Mg Mg3 1 1.58412851 7.91467286 1.63204650 1
Cr Cr4 1 -0.29115733 7.86960635 5.38351384 1
Cr Cr5 1 4.12273242 0.57451161 3.44410996 1
Cr Cr6 1 2.50018202 3.64754737 7.85792186 1
Cr Cr7 1 1.33139306 4.79657059 0.96970194 1
P P8 1 -0.31010157 2.21561183 2.19147491 1
P P9 1 0.65056423 6.51769454 8.57986409 1
P P10 1 -1.93265196 2.00644715 6.60528681 1
P P11 1 2.27311462 6.14848240 4.16605219 1
P P12 1 5.76422705 6.43767081 2.22233699 1
P P13 1 1.55846046 2.29563556 4.66157161 1
P P14 1 3.18101086 1.92642342 0.24775971 1
P P15 1 4.14167665 6.22850613 6.63614889 1
O O16 1 4.98962925 6.85741078 0.85678957 1
O O17 1 -1.39286393 3.32618763 6.13134458 1
O O18 1 0.22968647 0.89587135 1.71753268 1
O O19 1 0.94949291 5.15849216 7.89492346 1
O O20 1 -1.15805416 1.58670718 7.97083423 1
O O21 1 5.54893153 7.58897107 3.21320068 1
O O22 1 2.88208217 3.28562580 0.93270034 1
O O23 1 0.75131936 7.67678010 7.60369998 1
O O24 1 0.90112539 6.22271448 4.89215832 1
O O25 1 -1.71735644 0.85514689 5.61442311 1
O O26 1 3.92638113 5.07720587 7.62701258 1
O O27 1 3.65933110 2.04187427 7.05031319 1
O O28 1 -1.45030641 6.26393325 6.19112251 1
O O29 1 3.36707885 5.80876616 5.27060147 1
O O30 1 -0.09480605 3.36691209 1.20061121 1
O O31 1 3.60188862 7.54824661 7.11009112 1
O O32 1 0.17224399 6.40224369 1.77731061 1
O O33 1 3.08025572 0.76733786 1.22392382 1
O O34 1 2.52367578 6.44346246 0.47834642 1
O O35 1 1.30789930 2.00065550 8.34927738 1
O O36 1 1.25953178 0.93643318 5.34651224 1
O O37 1 2.37386976 4.98939684 3.18988808 1
O O38 1 1.45770533 3.45472112 5.63773572 1
O O39 1 5.22443901 5.11793033 2.69627922 1
O O40 1 5.28188149 2.18018471 2.63650129 1
O O41 1 2.57204330 7.50768478 3.48111156 1
O O42 1 2.93044970 2.22140348 3.93546548 1
O O43 1 0.46449623 2.63535180 3.55702233 1
[/CIF]
| Cr4Mg4O28P8 | P2_1/c | 14 | monoclinic | 2/m | 3,150.983184 | false |
[CIF]
data_YCo6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58087931
_cell_length_b 6.58087931
_cell_length_c 10.79923990
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.64318093
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo6Sb
_chemical_formula_sum 'Y4 Co24 Sb4'
_cell_volume 437.66452549
_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
Co Co0 1 3.74432079 -2.63318738 8.00624015 1
Co Co1 1 1.97484326 -1.30365262 9.40123596 1
Co Co2 1 5.51379832 1.30365262 9.40123596 1
Co Co3 1 3.74432079 2.63318738 8.00624015 1
Co Co4 1 5.51379832 -1.30365262 9.40123596 1
Co Co5 1 1.97484326 1.30365262 9.40123596 1
Co Co6 1 0.00000000 0.00000000 5.39961995 1
Co Co7 1 5.50324386 1.39300544 6.68046758 1
Co Co8 1 5.50324386 -1.39300544 6.68046758 1
Co Co9 1 3.74432079 -2.63318738 2.79299975 1
Co Co10 1 1.98539772 -1.39300544 4.11877232 1
Co Co11 1 5.50324386 1.39300544 4.11877232 1
Co Co12 1 3.74432079 2.63318738 2.79299975 1
Co Co13 1 5.50324386 -1.39300544 4.11877232 1
Co Co14 1 1.98539772 1.39300544 4.11877232 1
Co Co15 1 0.00000000 0.00000000 0.00000000 1
Co Co16 1 5.51379832 1.30365262 1.39800394 1
Co Co17 1 5.51379832 -1.30365262 1.39800394 1
Co Co18 1 3.74432079 0.00000000 5.39961995 1
Co Co19 1 1.98539772 1.39300544 6.68046758 1
Co Co20 1 1.98539772 -1.39300544 6.68046758 1
Co Co21 1 3.74432079 0.00000000 0.00000000 1
Co Co22 1 1.97484326 1.30365262 1.39800394 1
Co Co23 1 1.97484326 -1.30365262 1.39800394 1
Sb Sb24 1 3.74432079 -2.88793513 5.39961995 1
Sb Sb25 1 3.74432079 2.88793513 5.39961995 1
Sb Sb26 1 3.74432079 0.00000000 8.04134621 1
Sb Sb27 1 3.74432079 0.00000000 2.75789369 1
Y Y28 1 3.74432079 -2.80038559 0.00000000 1
Y Y29 1 3.74432079 2.80038559 0.00000000 1
Y Y30 1 0.00000000 0.00000000 8.05370368 1
Y Y31 1 0.00000000 0.00000000 2.74553622 1
[/CIF]
| Co24Sb4Y4 | Cmmm | 65 | orthorhombic | mmm | 8,563.491488 | false |
[CIF]
data_Nb2OsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20720833
_cell_length_b 3.20720833
_cell_length_c 6.44693398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2OsW
_chemical_formula_sum 'Nb2 Os1 W1'
_cell_volume 66.31435756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.60360417 1.60360417 6.41597451 1
Nb Nb1 1 0.00000000 0.00000000 1.63215867 1
Os Os2 1 1.60360417 1.60360417 3.23716705 1
W W3 1 0.00000000 0.00000000 4.83203472 1
[/CIF]
| Nb2OsW | P4mm | 99 | tetragonal | 4mm | 14,019.733389 | false |
[CIF]
data_LiBeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17008785
_cell_length_b 4.17008785
_cell_length_c 4.17008785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeCd
_chemical_formula_sum 'Li1 Be1 Cd1'
_cell_volume 51.27676477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.42304610 4.42304610 4.42304610 1
Cd Cd1 1 1.47434870 1.47434870 1.47434870 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BeCdLi | F-43m | 216 | cubic | -43m | 4,156.926435 | false |
[CIF]
data_FeAu2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38673204
_cell_length_b 6.38673204
_cell_length_c 4.03592202
_cell_angle_alpha 101.71006150
_cell_angle_beta 101.71006150
_cell_angle_gamma 26.61514063
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAu2Se
_chemical_formula_sum 'Fe1 Au2 Se1'
_cell_volume 72.13014958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.42515021 -0.00000000 0.81540542 1
Au Au1 1 3.16359736 0.00000000 3.13176548 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 5.79437379 0.00000000 1.97358545 1
[/CIF]
| Au2FeSe | C2/m | 12 | monoclinic | 2/m | 12,172.307132 | false |
[CIF]
data_Mo2PdCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31210342
_cell_length_b 5.31210342
_cell_length_c 5.31210342
_cell_angle_alpha 138.52684096
_cell_angle_beta 138.52684096
_cell_angle_gamma 60.09706785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2PdCl
_chemical_formula_sum 'Mo2 Pd1 Cl1'
_cell_volume 65.06699172
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 1.88086703 -0.00000000 2.29908249 1
Mo Mo2 1 -0.00000000 1.88086703 2.29908249 1
Pd Pd3 1 -0.00000000 0.00000000 4.59816498 1
[/CIF]
| ClMo2Pd | I4/mmm | 139 | tetragonal | 4/mmm | 8,518.548376 | false |
[CIF]
data_MgBe2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08725029
_cell_length_b 4.08725029
_cell_length_c 3.53711816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBe2Cd
_chemical_formula_sum 'Mg1 Be2 Cd1'
_cell_volume 59.08973395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.04362515 1.76855908 1
Be Be1 1 2.04362515 0.00000000 1.76855908 1
Cd Cd2 1 2.04362515 2.04362515 0.00000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be2CdMg | P4/mmm | 123 | tetragonal | 4/mmm | 4,348.512041 | false |
[CIF]
data_CaTePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42210363
_cell_length_b 4.42210363
_cell_length_c 4.09249966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTePt2
_chemical_formula_sum 'Ca1 Te1 Pt2'
_cell_volume 80.02883287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 2.21105181 2.04624983 1
Pt Pt2 1 2.21105181 0.00000000 2.04624983 1
Te Te3 1 2.21105181 2.21105181 0.00000000 1
[/CIF]
| CaPt2Te | P4/mmm | 123 | tetragonal | 4/mmm | 11,575.368714 | false |
[CIF]
data_ScCrHgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73335941
_cell_length_b 4.73335941
_cell_length_c 4.73335941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrHgAu
_chemical_formula_sum 'Sc1 Cr1 Hg1 Au1'
_cell_volume 74.98829000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.67349527 1.67349527 1.67349527 1
Cr Cr1 1 5.02048581 5.02048581 5.02048581 1
Hg Hg2 1 3.34699054 3.34699054 3.34699054 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuCrHgSc | F-43m | 216 | cubic | -43m | 10,950.387288 | false |
[CIF]
data_MgTcRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90556928
_cell_length_b 4.90556928
_cell_length_c 4.90556928
_cell_angle_alpha 134.61175763
_cell_angle_beta 134.61175763
_cell_angle_gamma 66.13404267
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTcRh2
_chemical_formula_sum 'Mg1 Tc1 Rh2'
_cell_volume 58.90326637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 1.89262447 0.00000000 2.05551424 1
Rh Rh2 1 0.00000000 0.00000000 4.11102848 1
Tc Tc3 1 0.00000000 1.89262447 2.05551424 1
[/CIF]
| MgRh2Tc | I-4m2 | 119 | tetragonal | -42m | 9,275.448553 | false |
[CIF]
data_CrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74625100
_cell_length_b 3.06260600
_cell_length_c 11.84908158
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.28758116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrOF
_chemical_formula_sum 'Cr8 O8 F8'
_cell_volume 279.41331040
_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
Cr Cr0 1 -0.00698887 0.76565150 10.15745078 1
Cr Cr1 1 0.63300355 2.29695450 6.07103499 1
Cr Cr2 1 1.29241529 0.76565150 3.34937247 1
Cr Cr3 1 3.55675875 0.76565150 10.86169292 1
Cr Cr4 1 2.89179425 2.29695450 0.91611308 1
Cr Cr5 1 5.15613771 2.29695450 8.42843353 1
Cr Cr6 1 5.81554945 0.76565150 5.70677101 1
Cr Cr7 1 6.45554187 2.29695450 1.62035522 1
O O8 1 -0.06584530 0.76565150 4.96793746 1
O O9 1 1.63872447 0.76565150 11.27846236 1
O O10 1 0.52590950 2.29695450 2.40369709 1
O O11 1 3.64322304 2.29695450 9.62925152 1
O O12 1 2.80532996 0.76565150 2.14855448 1
O O13 1 5.92264350 0.76565150 9.37410891 1
O O14 1 4.80982853 2.29695450 0.49934364 1
O O15 1 6.51439830 2.29695450 6.80986854 1
F F16 1 -0.44391765 2.29695450 11.34342874 1
F F17 1 0.52192920 2.29695450 9.06059549 1
F F18 1 1.41025149 0.76565150 7.04977067 1
F F19 1 2.08231440 2.29695450 4.60178903 1
F F20 1 4.36623860 0.76565150 7.17601697 1
F F21 1 5.03830151 2.29695450 4.72803533 1
F F22 1 5.92662380 0.76565150 2.71721051 1
F F23 1 6.89247065 0.76565150 0.43437726 1
[/CIF]
| Cr8F8O8 | P2_1/m | 11 | monoclinic | 2/m | 4,136.002673 | false |
[CIF]
data_La2NbOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21929101
_cell_length_b 4.78622369
_cell_length_c 5.86590912
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.34508427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2NbOs
_chemical_formula_sum 'La2 Nb1 Os1'
_cell_volume 89.64170361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28527395 2.39311184 4.31310918 1
La La1 1 2.18408955 2.39311184 1.50466518 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 1.23468175 0.00000000 2.90888718 1
[/CIF]
| La2NbOs | P2/m | 10 | monoclinic | 2/m | 10,391.08921 | false |
[CIF]
data_V2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59139604
_cell_length_b 4.59139604
_cell_length_c 4.59139604
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CdSn
_chemical_formula_sum 'V2 Cd1 Sn1'
_cell_volume 68.44146024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62330364 1.62330364 1.62330364 1
V V1 1 4.86991091 4.86991091 4.86991091 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 3.24660727 3.24660727 3.24660727 1
[/CIF]
| CdSnV2 | Fm-3m | 225 | cubic | m-3m | 8,079.403177 | false |
[CIF]
data_GaGeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43357549
_cell_length_b 4.43357549
_cell_length_c 3.12714047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGeMo2
_chemical_formula_sum 'Ga1 Ge1 Mo2'
_cell_volume 61.46892317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 2.21678774 2.21678774 0.00000000 1
Mo Mo2 1 2.21678774 0.00000000 1.56357024 1
Mo Mo3 1 0.00000000 2.21678774 1.56357024 1
[/CIF]
| GaGeMo2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,030.416544 | false |
[CIF]
data_BeTeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57966583
_cell_length_b 4.57966583
_cell_length_c 4.72026375
_cell_angle_alpha 106.71648458
_cell_angle_beta 106.71648458
_cell_angle_gamma 39.71535955
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTeRu2
_chemical_formula_sum 'Be1 Te1 Ru2'
_cell_volume 60.22748349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97781331 0.00000000 3.99223321 1
Ru Ru1 1 7.16782048 0.00000000 3.99004863 1
Ru Ru2 1 6.08917885 0.00000000 1.17137773 1
Te Te3 1 3.69308332 0.00000000 2.08162107 1
[/CIF]
| BeRu2Te | Cm | 8 | monoclinic | m | 9,339.776453 | false |
[CIF]
data_NaTiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07975567
_cell_length_b 4.07975567
_cell_length_c 3.87793085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiSi2
_chemical_formula_sum 'Na1 Ti1 Si2'
_cell_volume 64.54585678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.00000000 2.03987783 1.93896542 1
Si Si2 1 2.03987783 0.00000000 1.93896542 1
Ti Ti3 1 2.03987783 2.03987783 0.00000000 1
[/CIF]
| NaSi2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 3,267.980068 | false |
[CIF]
data_Hf2TlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32068560
_cell_length_b 5.32068560
_cell_length_c 5.32068560
_cell_angle_alpha 140.12153744
_cell_angle_beta 119.17859256
_cell_angle_gamma 75.22998829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TlP
_chemical_formula_sum 'Hf2 Tl1 P1'
_cell_volume 82.38744189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.81447776 -0.00000000 1.76325522 1
Hf Hf1 1 -0.00000000 2.69330384 2.45141916 1
P P2 1 -0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 -0.00000000 -0.00000000 4.21467438 1
[/CIF]
| Hf2PTl | Immm | 71 | orthorhombic | mmm | 11,938.698539 | false |
[CIF]
data_BP3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76629550
_cell_length_b 7.76629550
_cell_length_c 7.76629550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP3Br
_chemical_formula_sum 'B4 P12 Br4'
_cell_volume 468.42679862
_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
B B0 1 0.71431901 4.59746676 7.05197649 1
B B1 1 3.16882874 3.16882874 3.16882874 1
B B2 1 7.05197649 0.71431901 4.59746676 1
B B3 1 4.59746676 7.05197649 0.71431901 1
Br Br4 1 3.80068274 7.68383049 3.96561276 1
Br Br5 1 0.08246501 0.08246501 0.08246501 1
Br Br6 1 3.96561276 3.80068274 7.68383049 1
Br Br7 1 7.68383049 3.96561276 3.80068274 1
P P8 1 2.75589450 2.21076618 4.76759888 1
P P9 1 1.12725325 5.55552932 0.88445113 1
P P10 1 5.01040100 6.09391393 6.88184437 1
P P11 1 6.63904225 1.67238157 2.99869662 1
P P12 1 2.99869662 6.63904225 1.67238157 1
P P13 1 6.88184437 5.01040100 6.09391393 1
P P14 1 0.88445113 1.12725325 5.55552932 1
P P15 1 4.76759888 2.75589450 2.21076618 1
P P16 1 6.09391393 6.88184437 5.01040100 1
P P17 1 1.67238157 2.99869662 6.63904225 1
P P18 1 2.21076618 4.76759888 2.75589450 1
P P19 1 5.55552932 0.88445113 1.12725325 1
[/CIF]
| B4Br4P12 | P2_13 | 198 | cubic | 23 | 2,603.909322 | false |
[CIF]
data_ZrPdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03024472
_cell_length_b 5.03024472
_cell_length_c 5.03024472
_cell_angle_alpha 139.39153897
_cell_angle_beta 139.39153897
_cell_angle_gamma 58.77833584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPdPt
_chemical_formula_sum 'Zr1 Pd1 Pt1'
_cell_volume 53.41577761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 8.73685409 1
Pt Pt1 1 0.00000000 0.00000000 5.90584907 1
Zr Zr2 1 0.00000000 -0.00000000 2.88883860 1
[/CIF]
| PdPtZr | I4mm | 107 | tetragonal | 4mm | 12,208.764644 | false |
[CIF]
data_ZrAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80659192
_cell_length_b 4.80659192
_cell_length_c 3.41023669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAsSe2
_chemical_formula_sum 'Zr1 As1 Se2'
_cell_volume 78.78780960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Se Se1 1 0.00000000 2.40329596 1.70511835 1
Se Se2 1 2.40329596 0.00000000 1.70511835 1
Zr Zr3 1 2.40329596 2.40329596 0.00000000 1
[/CIF]
| AsSe2Zr | P4/mmm | 123 | tetragonal | 4/mmm | 6,830.036166 | false |
[CIF]
data_Ca2MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41778438
_cell_length_b 4.41778438
_cell_length_c 6.59901057
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgTe
_chemical_formula_sum 'Ca2 Mg1 Te1'
_cell_volume 128.79169374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.28679792 1
Ca Ca1 1 2.20889219 2.20889219 1.94734565 1
Mg Mg2 1 0.00000000 0.00000000 2.97576772 1
Te Te3 1 2.20889219 2.20889219 5.28761507 1
[/CIF]
| Ca2MgTe | P4mm | 99 | tetragonal | 4mm | 2,992.01249 | false |
[CIF]
data_CrGaFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71360827
_cell_length_b 4.71360827
_cell_length_c 4.71360827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGaFe4
_chemical_formula_sum 'Cr1 Ga1 Fe4'
_cell_volume 74.05347843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 4.16217869 4.16217869 2.50387005 1
Fe Fe2 1 4.16217869 2.50387005 4.16217869 1
Fe Fe3 1 2.50387005 4.16217869 4.16217869 1
Fe Fe4 1 2.50387005 2.50387005 2.50387005 1
Ga Ga5 1 4.99953656 4.99953656 4.99953656 1
[/CIF]
| CrFe4Ga | F-43m | 216 | cubic | -43m | 7,738.333831 | false |
[CIF]
data_TiAs2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80605313
_cell_length_b 4.80605313
_cell_length_c 4.43366984
_cell_angle_alpha 104.66254401
_cell_angle_beta 104.66254401
_cell_angle_gamma 42.27171690
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAs2Pt
_chemical_formula_sum 'Ti1 As2 Pt1'
_cell_volume 66.30036021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.07856868 0.00000000 0.32864501 1
As As1 1 1.40124006 -0.00000000 2.97289803 1
Pt Pt2 1 3.94225110 0.00000000 2.33015103 1
Ti Ti3 1 6.37847224 -0.00000000 0.76922873 1
[/CIF]
| As2PtTi | Cm | 8 | monoclinic | m | 9,837.806493 | false |
[CIF]
data_NbSb4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00812373
_cell_length_b 6.00812373
_cell_length_c 6.00812373
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSb4Au
_chemical_formula_sum 'Nb1 Sb4 Au1'
_cell_volume 153.35629413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.37257755 6.37257755 6.37257754 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 5.31280901 5.31280901 3.18396105 1
Sb Sb3 1 5.31280901 3.18396105 5.31280901 1
Sb Sb4 1 3.18396105 5.31280901 5.31280901 1
Sb Sb5 1 3.18396105 3.18396105 3.18396105 1
[/CIF]
| AuNbSb4 | F-43m | 216 | cubic | -43m | 8,412.39879 | false |
[CIF]
data_ZrVOsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50406765
_cell_length_b 4.50406765
_cell_length_c 4.50406765
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVOsPt
_chemical_formula_sum 'Zr1 V1 Os1 Pt1'
_cell_volume 64.60999651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.18485678 3.18485678 3.18485678 1
Pt Pt1 1 1.59242839 1.59242839 1.59242839 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 4.77728517 4.77728517 4.77728517 1
[/CIF]
| OsPtVZr | F-43m | 216 | cubic | -43m | 13,556.730598 | false |
[CIF]
data_HfAlBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48461299
_cell_length_b 3.48461299
_cell_length_c 8.14305095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlBr2
_chemical_formula_sum 'Hf1 Al1 Br2'
_cell_volume 98.87722164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.81621274 1
Br Br1 1 1.74230650 1.74230650 7.40449602 1
Br Br2 1 0.00000000 0.00000000 2.67541958 1
Hf Hf3 1 1.74230650 1.74230650 4.46149912 1
[/CIF]
| AlBr2Hf | P4mm | 99 | tetragonal | 4mm | 6,134.486123 | false |
[CIF]
data_Tl2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43290586
_cell_length_b 3.43290586
_cell_length_c 7.59202299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 98.01435986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CuAu
_chemical_formula_sum 'Tl2 Cu1 Au1'
_cell_volume 88.59694910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.79601150 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 2.25186420 0.00000000 1.78792969 1
Tl Tl3 1 2.25186420 0.00000000 5.80409330 1
[/CIF]
| AuCuTl2 | Cmmm | 65 | orthorhombic | mmm | 12,544.046018 | false |
[CIF]
data_EuPu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41475822
_cell_length_b 6.41475822
_cell_length_c 6.41475822
_cell_angle_alpha 32.01581341
_cell_angle_beta 32.01581341
_cell_angle_gamma 32.01581341
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuPu
_chemical_formula_sum 'Eu1 Pu1'
_cell_volume 65.91876366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 -0.00000000 -0.00000000 9.12126450 1
[/CIF]
| EuPu | R-3m | 166 | trigonal | -3m | 9,974.606268 | false |
[CIF]
data_Nb4ReP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27992539
_cell_length_b 5.27992539
_cell_length_c 5.27992539
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4ReP
_chemical_formula_sum 'Nb4 Re1 P1'
_cell_volume 104.08025795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.79921248 2.79921248 4.66772962 1
Nb Nb1 1 2.79921248 4.66772962 2.79921248 1
Nb Nb2 1 4.66772962 2.79921248 2.79921248 1
Nb Nb3 1 4.66772962 4.66772962 4.66772962 1
P P4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 1.86673552 1.86673552 1.86673552 1
[/CIF]
| Nb4PRe | F-43m | 216 | cubic | -43m | 9,394.056598 | false |
[CIF]
data_MnCdNiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37703817
_cell_length_b 4.37703817
_cell_length_c 4.37703817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdNiRh
_chemical_formula_sum 'Mn1 Cd1 Ni1 Rh1'
_cell_volume 59.29608268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.09503337 3.09503337 3.09503337 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 4.64255006 4.64255006 4.64255006 1
Rh Rh3 1 1.54751669 1.54751669 1.54751669 1
[/CIF]
| CdMnNiRh | F-43m | 216 | cubic | -43m | 9,211.922421 | false |
[CIF]
data_YFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86795609
_cell_length_b 4.86795609
_cell_length_c 4.86795609
_cell_angle_alpha 133.94221483
_cell_angle_beta 126.59457259
_cell_angle_gamma 73.13717315
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeRh2
_chemical_formula_sum 'Y1 Fe1 Rh2'
_cell_volume 65.14525135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 2.18747113 2.09617069 1
Rh Rh2 1 1.90432136 0.00000000 1.81350023 1
Y Y3 1 -0.00000000 0.00000000 3.90967092 1
[/CIF]
| FeRh2Y | Immm | 71 | orthorhombic | mmm | 8,935.7495 | false |
[CIF]
data_LiBeZnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78209777
_cell_length_b 4.78209777
_cell_length_c 4.78209777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeZnBi
_chemical_formula_sum 'Li1 Be1 Zn1 Bi1'
_cell_volume 77.32863688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.69072688 1.69072688 1.69072688 1
Bi Bi1 1 3.38145376 3.38145376 3.38145376 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 5.07218064 5.07218064 5.07218064 1
[/CIF]
| BeBiLiZn | F-43m | 216 | cubic | -43m | 6,234.133484 | false |
[CIF]
data_ZnTePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51438292
_cell_length_b 8.51438292
_cell_length_c 8.51438292
_cell_angle_alpha 21.41574148
_cell_angle_beta 21.41574148
_cell_angle_gamma 21.41574148
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTePt2
_chemical_formula_sum 'Zn1 Te1 Pt2'
_cell_volume 72.09688045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.39720342 1
Pt Pt1 1 0.00000000 0.00000000 18.55114912 1
Te Te2 1 0.00000000 0.00000000 12.47417627 1
Zn Zn3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Pt2TeZn | R-3m | 166 | trigonal | -3m | 13,431.094793 | false |
[CIF]
data_Ba2AlInO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93292193
_cell_length_b 5.93292193
_cell_length_c 19.98246000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlInO5
_chemical_formula_sum 'Ba8 Al4 In4 O20'
_cell_volume 609.13962358
_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
Ba Ba0 1 0.00000000 3.42537407 17.86605771 1
Ba Ba1 1 2.96646096 1.71268704 2.11640229 1
Ba Ba2 1 2.96646096 1.71268704 7.87482771 1
Ba Ba3 1 0.00000000 0.00000000 0.00000000 1
Ba Ba4 1 0.00000000 0.00000000 9.99123000 1
Ba Ba5 1 0.00000000 3.42537407 4.99561500 1
Ba Ba6 1 0.00000000 3.42537407 12.10763229 1
Ba Ba7 1 2.96646096 1.71268704 14.98684500 1
Al Al8 1 0.00000000 0.00000000 16.71906451 1
Al Al9 1 0.00000000 0.00000000 3.26339549 1
Al Al10 1 0.00000000 0.00000000 13.25462549 1
Al Al11 1 0.00000000 0.00000000 6.72783451 1
In In12 1 2.96646096 1.71268704 11.32509917 1
In In13 1 0.00000000 3.42537407 1.33386917 1
In In14 1 2.96646096 1.71268704 18.64859083 1
In In15 1 0.00000000 3.42537407 8.65736083 1
O O16 1 4.48059159 0.83850331 12.67553380 1
O O17 1 1.48323048 2.56903055 9.99123000 1
O O18 1 0.00000000 0.00000000 4.99561500 1
O O19 1 1.51413062 4.29955779 7.30692620 1
O O20 1 -0.00000000 1.67700663 2.68430380 1
O O21 1 1.45233034 0.83850331 12.67553380 1
O O22 1 4.48059159 0.83850331 17.29815620 1
O O23 1 -1.51413062 4.29955779 2.68430380 1
O O24 1 0.00000000 0.00000000 14.98684500 1
O O25 1 -0.00000000 1.67700663 7.30692620 1
O O26 1 1.45233034 0.83850331 17.29815620 1
O O27 1 -1.48323048 2.56903055 0.00000000 1
O O28 1 -1.51413062 4.29955779 7.30692620 1
O O29 1 -1.48323048 2.56903055 9.99123000 1
O O30 1 1.51413062 4.29955779 2.68430380 1
O O31 1 2.96646096 3.46105448 12.67553380 1
O O32 1 2.96646096 0.00000000 0.00000000 1
O O33 1 1.48323048 2.56903055 0.00000000 1
O O34 1 2.96646096 0.00000000 9.99123000 1
O O35 1 2.96646096 3.46105448 17.29815620 1
[/CIF]
| Al4Ba8In4O20 | P6_3/mmc | 194 | hexagonal | 6/mmm | 5,413.376434 | false |
[CIF]
data_AlCoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68651810
_cell_length_b 3.68651810
_cell_length_c 8.42075754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.16543392
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCoBr2
_chemical_formula_sum 'Al1 Co1 Br2'
_cell_volume 97.92499823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 1.81069430 -0.00000000 2.50945842 1
Br Br2 1 1.81069430 -0.00000000 5.91129912 1
Co Co3 1 0.00000000 0.00000000 4.21037877 1
[/CIF]
| AlBr2Co | Cmmm | 65 | orthorhombic | mmm | 4,166.782804 | false |
[CIF]
data_GdNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88385614
_cell_length_b 4.88385614
_cell_length_c 3.95011100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNi5
_chemical_formula_sum 'Gd1 Ni5'
_cell_volume 81.59539650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 2.44192807 1.40984783 0.00000000 1
Ni Ni2 1 -0.00000000 2.81969566 0.00000000 1
Ni Ni3 1 2.44192807 0.00000000 1.97505550 1
Ni Ni4 1 1.22096404 2.11477174 1.97505550 1
Ni Ni5 1 -1.22096404 2.11477174 1.97505550 1
[/CIF]
| GdNi5 | P6/mmm | 191 | hexagonal | 6/mmm | 9,172.482188 | false |
[CIF]
data_LiSn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45348941
_cell_length_b 7.45348941
_cell_length_c 7.45348941
_cell_angle_alpha 126.70400059
_cell_angle_beta 126.70400059
_cell_angle_gamma 78.73411362
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn4Ir
_chemical_formula_sum 'Li2 Sn8 Ir2'
_cell_volume 257.58115622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 8.64342105 1
Ir Ir1 1 0.00000000 0.00000000 2.88114035 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.00000000 5.76228070 1
Sn Sn4 1 1.05828825 2.28466146 1.56040838 1
Sn Sn5 1 2.28466146 1.05828825 7.32268908 1
Sn Sn6 1 -1.05828825 2.28466146 7.32268908 1
Sn Sn7 1 4.40123796 1.05828825 1.56040838 1
Sn Sn8 1 4.40123796 1.05828825 -1.56040838 1
Sn Sn9 1 -1.05828825 2.28466146 4.20187232 1
Sn Sn10 1 2.28466146 1.05828825 4.20187232 1
Sn Sn11 1 1.05828825 2.28466146 -1.56040838 1
[/CIF]
| Ir2Li2Sn8 | I4/mcm | 140 | tetragonal | 4/mmm | 8,690.076761 | false |
[CIF]
data_MgCuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55338528
_cell_length_b 4.55338528
_cell_length_c 4.55338528
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuAgGe
_chemical_formula_sum 'Mg1 Cu1 Ag1 Ge1'
_cell_volume 66.75567634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 4.82959442 4.82959442 4.82959442 1
Cu Cu1 1 3.21972961 3.21972961 3.21972961 1
Ge Ge2 1 1.60986481 1.60986481 1.60986481 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgCuGeMg | F-43m | 216 | cubic | -43m | 6,675.401403 | false |
[CIF]
data_BaNaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49418595
_cell_length_b 5.49418595
_cell_length_c 5.49418595
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaPb
_chemical_formula_sum 'Ba1 Na1 Pb1'
_cell_volume 117.27219752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 5.82746421 5.82746421 5.82746421 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 1.94248807 1.94248807 1.94248807 1
[/CIF]
| BaNaPb | F-43m | 216 | cubic | -43m | 5,203.926983 | false |
[CIF]
data_LaIrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95389098
_cell_length_b 4.60464067
_cell_length_c 5.34949294
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.85126275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIrRh2
_chemical_formula_sum 'La1 Ir1 Rh2'
_cell_volume 71.68884277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.01987957 2.30232034 2.18692403 1
La La1 1 0.16488361 0.00000000 4.17201520 1
Rh Rh2 1 1.55918320 2.30232034 5.23578602 1
Rh Rh3 1 2.35265477 0.00000000 1.58181427 1
[/CIF]
| IrLaRh2 | Pm | 6 | monoclinic | m | 12,437.067871 | false |
[CIF]
data_LiCd2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23273177
_cell_length_b 3.23273177
_cell_length_c 6.12182858
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.59777024
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2B
_chemical_formula_sum 'Li1 Cd2 B1'
_cell_volume 63.95163025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.06091429 1
Cd Cd1 1 2.25379287 0.00000000 4.49920522 1
Cd Cd2 1 2.25379287 0.00000000 1.62262336 1
Li Li3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BCd2Li | Cmmm | 65 | orthorhombic | mmm | 6,298.566619 | false |
[CIF]
data_SrGaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08908376
_cell_length_b 5.08908376
_cell_length_c 5.08908376
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGaAg2
_chemical_formula_sum 'Sr1 Ga1 Ag2'
_cell_volume 93.19740071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.79926282 1.79926282 1.79926282 1
Ag Ag1 1 5.39778846 5.39778846 5.39778846 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 3.59852564 3.59852564 3.59852564 1
[/CIF]
| Ag2GaSr | Fm-3m | 225 | cubic | m-3m | 6,647.31971 | false |
[CIF]
data_RbCu3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63216796
_cell_length_b 5.63216796
_cell_length_c 5.63216796
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu3Cl
_chemical_formula_sum 'Rb1 Cu3 Cl1'
_cell_volume 178.65977923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 2.81608398 0.00000000 2.81608398 1
Cu Cu1 1 2.81608398 2.81608398 0.00000000 1
Cu Cu2 1 0.00000000 2.81608398 2.81608398 1
Rb Rb3 1 2.81608398 2.81608398 2.81608398 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ClCu3Rb | Pm-3m | 221 | cubic | m-3m | 2,895.758414 | false |
[CIF]
data_LaInTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61021242
_cell_length_b 6.59098401
_cell_length_c 3.41200256
_cell_angle_alpha 75.33334972
_cell_angle_beta 74.70950573
_cell_angle_gamma 29.95714455
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInTc
_chemical_formula_sum 'La1 In1 Tc1'
_cell_volume 71.50843630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.38620237 2.43881113 11.86676983 1
La La1 1 2.38620237 2.43881113 8.49177172 1
Tc Tc2 1 2.38620237 2.43881113 4.21692865 1
[/CIF]
| InLaTc | Fmm2 | 42 | orthorhombic | mm2 | 8,188.619041 | false |
[CIF]
data_ZnPbW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95982981
_cell_length_b 3.95982981
_cell_length_c 4.52944750
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPbW2
_chemical_formula_sum 'Zn1 Pb1 W2'
_cell_volume 71.02287878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.97991491 1.97991491 0.00000000 1
W W1 1 1.97991491 0.00000000 2.26472375 1
W W2 1 0.00000000 1.97991491 2.26472375 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PbW2Zn | P4/mmm | 123 | tetragonal | 4/mmm | 14,969.496604 | false |
[CIF]
data_MoSeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16590961
_cell_length_b 4.49153665
_cell_length_c 5.38645305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSeCl2
_chemical_formula_sum 'Mo1 Se1 Cl2'
_cell_volume 76.59427993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 1.58295481 0.00000000 2.69322653 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.00000000 2.24576832 2.69322653 1
Se Se3 1 1.58295481 2.24576832 0.00000000 1
[/CIF]
| Cl2MoSe | Pmmm | 47 | orthorhombic | mmm | 5,329.427693 | false |
[CIF]
data_Zr2TeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80044832
_cell_length_b 4.80044832
_cell_length_c 4.80044832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TeRu
_chemical_formula_sum 'Zr2 Te1 Ru1'
_cell_volume 78.22226694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 3.39442956 3.39442956 3.39442956 1
Te Te1 1 1.69721478 1.69721478 1.69721478 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 5.09164434 5.09164434 5.09164434 1
[/CIF]
| RuTeZr2 | F-43m | 216 | cubic | -43m | 8,727.406232 | false |
[CIF]
data_CaAl9Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55607119
_cell_length_b 7.55607119
_cell_length_c 7.97088184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl9Ni
_chemical_formula_sum 'Ca2 Al18 Ni2'
_cell_volume 394.12055401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 6.22516061 5.97816138 1
Al Al1 1 2.16492396 3.11258030 1.99272046 1
Al Al2 1 5.39114723 3.11258030 1.99272046 1
Al Al3 1 -1.61311164 3.43116930 5.97816138 1
Al Al4 1 1.61311164 3.43116930 5.97816138 1
Al Al5 1 3.77803559 0.31858899 1.99272046 1
Al Al6 1 -0.00000000 2.72438217 0.12890518 1
Al Al7 1 5.19668701 1.36219109 4.11434610 1
Al Al8 1 2.35938417 1.36219109 4.11434610 1
Al Al9 1 1.41865142 5.18155851 0.12890518 1
Al Al10 1 -1.41865142 5.18155851 0.12890518 1
Al Al11 1 3.77803559 3.81936743 7.84197666 1
Al Al12 1 5.19668701 1.36219109 7.84197666 1
Al Al13 1 3.77803559 3.81936743 4.11434610 1
Al Al14 1 2.35938417 1.36219109 7.84197666 1
Al Al15 1 1.41865142 5.18155851 3.85653574 1
Al Al16 1 -0.00000000 2.72438217 3.85653574 1
Al Al17 1 -1.41865142 5.18155851 3.85653574 1
Ca Ca18 1 0.00000000 0.00000000 5.97816138 1
Ca Ca19 1 0.00000000 0.00000000 1.99272046 1
Ni Ni20 1 -0.00000000 4.36249973 1.99272046 1
Ni Ni21 1 3.77803559 2.18124987 5.97816138 1
[/CIF]
| Al18Ca2Ni2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 2,878.555065 | false |
[CIF]
data_ScCrGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47096855
_cell_length_b 4.47096855
_cell_length_c 4.47096855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrGaRh
_chemical_formula_sum 'Sc1 Cr1 Ga1 Rh1'
_cell_volume 63.19603732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.58072609 1.58072609 1.58072609 1
Ga Ga1 1 4.74217827 4.74217827 4.74217827 1
Rh Rh2 1 3.16145218 3.16145218 3.16145218 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CrGaRhSc | F-43m | 216 | cubic | -43m | 7,083.49749 | false |
[CIF]
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53367780
_cell_length_b 4.53367780
_cell_length_c 3.55158072
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te2 Ir1'
_cell_volume 73.00002259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.00000000 2.26683890 1.77579036 1
Te Te2 1 2.26683890 0.00000000 1.77579036 1
[/CIF]
| IrTe2 | P4/mmm | 123 | tetragonal | 4/mmm | 10,177.44079 | false |
[CIF]
data_ReRu2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36209745
_cell_length_b 4.36209745
_cell_length_c 4.36209745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReRu2Cl
_chemical_formula_sum 'Re1 Ru2 Cl1'
_cell_volume 58.69094389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 4.62670304 4.62670304 4.62670304 1
Ru Ru2 1 3.08446869 3.08446869 3.08446869 1
Ru Ru3 1 1.54223435 1.54223435 1.54223435 1
[/CIF]
| ClReRu2 | F-43m | 216 | cubic | -43m | 11,990.545896 | false |
[CIF]
data_LaTaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06201341
_cell_length_b 5.06201341
_cell_length_c 5.06201341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaSnAu
_chemical_formula_sum 'La1 Ta1 Sn1 Au1'
_cell_volume 91.71806350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.36907602 5.36907602 5.36907602 1
La La1 1 3.57938401 3.57938401 3.57938401 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 1.78969201 1.78969201 1.78969201 1
[/CIF]
| AuLaSnTa | F-43m | 216 | cubic | -43m | 11,506.155038 | false |
[CIF]
data_ZrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15258466
_cell_length_b 5.15258466
_cell_length_c 5.15258466
_cell_angle_alpha 142.79769442
_cell_angle_beta 142.79769442
_cell_angle_gamma 53.62901711
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSi2
_chemical_formula_sum 'Zr1 Si2'
_cell_volume 49.68809035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.34833611 1
Si Si1 1 0.00000000 -0.00000000 2.84873503 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Si2Zr | I4/mmm | 139 | tetragonal | 4/mmm | 4,925.831401 | false |
[CIF]
data_Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94126750
_cell_length_b 2.94126750
_cell_length_c 2.94126750
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti
_chemical_formula_sum Ti1
_cell_volume 19.58762042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ti | Im-3m | 229 | cubic | m-3m | 4,057.92137 | false |
[CIF]
data_EuBeCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49246373
_cell_length_b 4.49246373
_cell_length_c 4.49246373
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBeCu2
_chemical_formula_sum 'Eu1 Be1 Cu2'
_cell_volume 64.11191389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 1.58832579 1.58832579 1.58832579 1
Cu Cu2 1 4.76497736 4.76497736 4.76497736 1
Eu Eu3 1 3.17665157 3.17665157 3.17665157 1
[/CIF]
| BeCu2Eu | Fm-3m | 225 | cubic | m-3m | 7,461.148866 | false |
[CIF]
data_TaFeCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18682244
_cell_length_b 4.18682244
_cell_length_c 4.18682244
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeCoNi
_chemical_formula_sum 'Ta1 Fe1 Co1 Ni1'
_cell_volume 51.89656727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.48026527 1.48026527 1.48026527 1
Fe Fe1 1 -0.00000000 -0.00000000 0.00000000 1
Ni Ni2 1 4.44079581 4.44079581 4.44079581 1
Ta Ta3 1 2.96053054 2.96053054 2.96053054 1
[/CIF]
| CoFeNiTa | F-43m | 216 | cubic | -43m | 11,340.391381 | false |
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