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_Li9Mn7O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30060391
_cell_length_b 9.30060391
_cell_length_c 5.87091855
_cell_angle_alpha 90.52709531
_cell_angle_beta 90.52709531
_cell_angle_gamma 36.05264430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn7O16
_chemical_formula_sum 'Li9 Mn7 O16'
_cell_volume 298.86524325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 10.93889948 -1.46315439 4.39065145 1
Li Li1 1 6.69246089 1.46315439 1.47999236 1
Li Li2 1 4.38644304 -0.00000000 2.93136057 1
Li Li3 1 8.84407866 0.00000000 0.00000000 1
Li Li4 1 6.69246089 -1.46315439 1.47999236 1
Li Li5 1 0.00000000 0.00000000 0.00000000 1
Li Li6 1 10.93889948 1.46315439 4.39065145 1
Li Li7 1 13.24491732 0.00000000 2.93928324 1
Li Li8 1 -0.02839847 0.00000000 2.93532190 1
Mn Mn9 1 8.81568018 0.00000000 2.93532190 1
Mn Mn10 1 10.95593970 -1.44914244 1.49000955 1
Mn Mn11 1 13.25887731 0.00000000 0.00493880 1
Mn Mn12 1 4.37248305 0.00000000 5.86570501 1
Mn Mn13 1 6.67542066 1.44914244 4.38063425 1
Mn Mn14 1 10.95593970 1.44914244 1.49000955 1
Mn Mn15 1 6.67542066 -1.44914244 4.38063425 1
O O16 1 8.69136878 -1.37460525 4.31982589 1
O O17 1 13.20897164 -1.43835037 1.33990911 1
O O18 1 2.23066564 -0.00000000 2.79268252 1
O O19 1 6.57995883 0.00000000 5.71906513 1
O O20 1 13.20897164 1.43835037 1.33990911 1
O O21 1 15.46626003 0.00000000 5.75895563 1
O O22 1 8.69136878 1.37460525 4.31982589 1
O O23 1 11.09063838 -0.00000000 2.84200655 1
O O24 1 4.42238872 1.43835037 4.53073470 1
O O25 1 8.93999158 1.37460525 1.55081792 1
O O26 1 6.54072199 0.00000000 3.02863725 1
O O27 1 11.05140154 0.00000000 0.15157867 1
O O28 1 8.93999158 -1.37460525 1.55081792 1
O O29 1 2.16510034 -0.00000000 0.11168818 1
O O30 1 4.42238872 -1.43835037 4.53073470 1
O O31 1 15.40069472 -0.00000000 3.07796129 1
[/CIF]
| Li9Mn7O16 | C2/m | 12 | monoclinic | 2/m | 3,906.113845 | false |
[CIF]
data_LaOsRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82772213
_cell_length_b 4.82772213
_cell_length_c 2.99957043
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsRu2
_chemical_formula_sum 'La1 Os1 Ru2'
_cell_volume 69.91069095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 2.41386107 2.41386107 0.00000000 1
Ru Ru2 1 2.41386107 0.00000000 1.49978521 1
Ru Ru3 1 0.00000000 2.41386107 1.49978521 1
[/CIF]
| LaOsRu2 | P4/mmm | 123 | tetragonal | 4/mmm | 12,619.009498 | false |
[CIF]
data_Re2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45678172
_cell_length_b 4.45678172
_cell_length_c 4.45678172
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2RhAu
_chemical_formula_sum 'Re2 Rh1 Au1'
_cell_volume 62.59636238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.72713087 4.72713087 4.72713087 1
Re Re1 1 1.57571029 1.57571029 1.57571029 1
Re Re2 1 3.15142058 3.15142058 3.15142058 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuRe2Rh | F-43m | 216 | cubic | -43m | 17,834.219739 | false |
[CIF]
data_KSc4Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23642611
_cell_length_b 6.23642611
_cell_length_c 6.23642611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc4Cd
_chemical_formula_sum 'K1 Sc4 Cd1'
_cell_volume 171.51114440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.61472879 6.61472879 6.61472879 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 5.48769989 5.48769989 3.33193849 1
Sc Sc3 1 5.48769989 3.33193849 5.48769989 1
Sc Sc4 1 3.33193849 5.48769989 5.48769989 1
Sc Sc5 1 3.33193849 3.33193849 3.33193849 1
[/CIF]
| CdKSc4 | F-43m | 216 | cubic | -43m | 3,207.904105 | false |
[CIF]
data_Na2SrZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65256975
_cell_length_b 5.65256975
_cell_length_c 5.65256975
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SrZn
_chemical_formula_sum 'Na2 Sr1 Zn1'
_cell_volume 127.70937863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.99545560 5.99545560 5.99545560 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 1.99848520 1.99848520 1.99848520 1
Zn Zn3 1 3.99697040 3.99697040 3.99697040 1
[/CIF]
| Na2SrZn | F-43m | 216 | cubic | -43m | 2,587.228133 | false |
[CIF]
data_HgPbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83071873
_cell_length_b 6.83071873
_cell_length_c 6.21870767
_cell_angle_alpha 111.76741655
_cell_angle_beta 111.76741655
_cell_angle_gamma 33.98073257
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPbBr2
_chemical_formula_sum 'Hg1 Pb1 Br2'
_cell_volume 149.48417240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.54256556 0.00000000 0.54242761 1
Br Br1 1 1.37795349 -0.00000000 4.57700377 1
Hg Hg2 1 4.80162570 0.00000000 2.73421897 1
Pb Pb3 1 9.25852084 0.00000000 0.74457081 1
[/CIF]
| Br2HgPb | Cm | 8 | monoclinic | m | 6,305.140123 | false |
[CIF]
data_ScCrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32936919
_cell_length_b 4.32936919
_cell_length_c 4.32936919
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCrMo
_chemical_formula_sum 'Sc1 Cr1 Mo1'
_cell_volume 57.37977852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.06132631 3.06132631 3.06132631 1
Mo Mo1 1 1.53066316 1.53066316 1.53066316 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CrMoSc | F-43m | 216 | cubic | -43m | 5,582.766971 | false |
[CIF]
data_HfZrTaCrWC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86014130
_cell_length_b 12.86014130
_cell_length_c 12.86014130
_cell_angle_alpha 14.23303864
_cell_angle_beta 14.23303864
_cell_angle_gamma 14.23303864
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrTaCrWC5
_chemical_formula_sum 'Hf1 Zr1 Ta1 Cr1 W1 C5'
_cell_volume 111.91634697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 -0.00000000 37.88413371 1
C C1 1 -0.00000000 -0.00000000 22.97288057 1
C C2 1 0.00000000 -0.00000000 7.72620185 1
C C3 1 -0.00000000 -0.00000000 30.70649119 1
C C4 1 -0.00000000 0.00000000 15.25550601 1
Cr Cr5 1 0.00000000 0.00000000 11.38116097 1
Hf Hf6 1 -0.00000000 -0.00000000 3.84896745 1
Ta Ta7 1 0.00000000 -0.00000000 34.48497739 1
W W8 1 -0.00000000 -0.00000000 19.20296316 1
Zr Zr9 1 -0.00000000 -0.00000000 26.54665519 1
[/CIF]
| C5CrHfTaWZr | R3m | 160 | trigonal | 3m | 11,076.825957 | false |
[CIF]
data_MnBeFeHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24386057
_cell_length_b 4.24386057
_cell_length_c 4.24386057
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBeFeHg
_chemical_formula_sum 'Mn1 Be1 Fe1 Hg1'
_cell_volume 54.04659325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 3.00086259 3.00086259 3.00086259 1
Hg Hg2 1 4.50129389 4.50129389 4.50129389 1
Mn Mn3 1 1.50043130 1.50043130 1.50043130 1
[/CIF]
| BeFeHgMn | F-43m | 216 | cubic | -43m | 9,843.584096 | false |
[CIF]
data_Sr2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55684993
_cell_length_b 5.55684993
_cell_length_c 5.55684993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AlGa
_chemical_formula_sum 'Sr2 Al1 Ga1'
_cell_volume 121.33078508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 3.92928627 3.92928627 3.92928627 1
Sr Sr2 1 1.96464314 1.96464314 1.96464314 1
Sr Sr3 1 5.89392941 5.89392941 5.89392941 1
[/CIF]
| AlGaSr2 | Fm-3m | 225 | cubic | m-3m | 3,721.846273 | false |
[CIF]
data_InNiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18913963
_cell_length_b 6.18913963
_cell_length_c 6.18913963
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNiSb4
_chemical_formula_sum 'In1 Ni1 Sb4'
_cell_volume 167.63930190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.56457390 6.56457390 6.56457390 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 5.47124867 5.47124867 3.28151653 1
Sb Sb3 1 5.47124867 3.28151653 5.47124867 1
Sb Sb4 1 3.28151653 5.47124867 5.47124867 1
Sb Sb5 1 3.28151653 3.28151653 3.28151653 1
[/CIF]
| InNiSb4 | F-43m | 216 | cubic | -43m | 6,543.044458 | false |
[CIF]
data_MgMnV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27505760
_cell_length_b 4.27505760
_cell_length_c 4.27505760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnV2
_chemical_formula_sum 'Mg1 Mn1 V2'
_cell_volume 55.24728168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 3.02292222 3.02292222 3.02292222 1
V V2 1 4.53438333 4.53438333 4.53438333 1
V V3 1 1.51146111 1.51146111 1.51146111 1
[/CIF]
| MgMnV2 | Fm-3m | 225 | cubic | m-3m | 5,444.012168 | false |
[CIF]
data_ScSi2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41098547
_cell_length_b 3.41098547
_cell_length_c 6.47462194
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi2Cl
_chemical_formula_sum 'Sc1 Si2 Cl1'
_cell_volume 75.33107299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 3.23731097 1
Si Si2 1 1.70549273 1.70549273 4.54329324 1
Si Si3 1 1.70549273 1.70549273 1.93132870 1
[/CIF]
| ClScSi2 | P4/mmm | 123 | tetragonal | 4/mmm | 3,010.660417 | false |
[CIF]
data_Al2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26625515
_cell_length_b 4.26625515
_cell_length_c 3.01292970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2OsRu
_chemical_formula_sum 'Al2 Os1 Ru1'
_cell_volume 54.83813162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.13312758 1.50646485 1
Al Al1 1 2.13312758 0.00000000 1.50646485 1
Os Os2 1 2.13312758 2.13312758 0.00000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2OsRu | P4/mmm | 123 | tetragonal | 4/mmm | 10,454.820597 | false |
[CIF]
data_Sc4AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63402705
_cell_length_b 5.63402705
_cell_length_c 5.63402705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4AgPd
_chemical_formula_sum 'Sc4 Ag1 Pd1'
_cell_volume 126.45668264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 5.97578810 5.97578810 5.97578810 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 4.98505895 4.98505895 2.98265851 1
Sc Sc3 1 4.98505895 2.98265851 4.98505895 1
Sc Sc4 1 2.98265851 4.98505895 4.98505895 1
Sc Sc5 1 2.98265851 2.98265851 2.98265851 1
[/CIF]
| AgPdSc4 | F-43m | 216 | cubic | -43m | 5,175.196016 | false |
[CIF]
data_NaAlBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00126045
_cell_length_b 5.00126045
_cell_length_c 5.00126045
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlBiAu
_chemical_formula_sum 'Na1 Al1 Bi1 Au1'
_cell_volume 88.45521006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.53642518 3.53642518 3.53642518 1
Au Au1 1 5.30463777 5.30463777 5.30463777 1
Bi Bi2 1 1.76821259 1.76821259 1.76821259 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AlAuBiNa | F-43m | 216 | cubic | -43m | 8,558.796135 | false |
[CIF]
data_CaLaMnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13413256
_cell_length_b 5.13413256
_cell_length_c 5.13413256
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnPt
_chemical_formula_sum 'Ca1 La1 Mn1 Pt1'
_cell_volume 95.69433652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 3.63037995 3.63037995 3.63037995 1
Mn Mn2 1 5.44556993 5.44556993 5.44556993 1
Pt Pt3 1 1.81518998 1.81518998 1.81518998 1
[/CIF]
| CaLaMnPt | F-43m | 216 | cubic | -43m | 7,444.332061 | false |
[CIF]
data_YCrReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51479827
_cell_length_b 4.51479827
_cell_length_c 4.51479827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCrReOs
_chemical_formula_sum 'Y1 Cr1 Re1 Os1'
_cell_volume 65.07288343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Os Os1 1 3.19244447 3.19244447 3.19244447 1
Re Re2 1 1.59622224 1.59622224 1.59622224 1
Y Y3 1 4.78866671 4.78866671 4.78866671 1
[/CIF]
| CrOsReY | F-43m | 216 | cubic | -43m | 13,201.528685 | false |
[CIF]
data_YVAgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65697197
_cell_length_b 4.65697197
_cell_length_c 4.65697197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVAgIr
_chemical_formula_sum 'Y1 V1 Ag1 Ir1'
_cell_volume 71.41605794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.93946469 4.93946469 4.93946469 1
Ir Ir1 1 3.29297646 3.29297646 3.29297646 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 1.64648823 1.64648823 1.64648823 1
[/CIF]
| AgIrVY | F-43m | 216 | cubic | -43m | 10,229.144635 | false |
[CIF]
data_TiAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85119551
_cell_length_b 5.69411468
_cell_length_c 5.69411468
_cell_angle_alpha 33.05461394
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAgSb2
_chemical_formula_sum 'Ti1 Ag1 Sb2'
_cell_volume 85.79199152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.42559776 -0.00000000 3.64048247 1
Sb Sb1 1 0.00000000 -0.00000000 9.73394233 1
Sb Sb2 1 2.42559776 -0.00000000 6.54147527 1
Ti Ti3 1 0.00000000 -0.00000000 1.86190532 1
[/CIF]
| AgSb2Ti | Amm2 | 38 | orthorhombic | mm2 | 7,727.748989 | false |
[CIF]
data_NaCaPdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79427341
_cell_length_b 4.79427341
_cell_length_c 4.79427341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaPdPt
_chemical_formula_sum 'Na1 Ca1 Pd1 Pt1'
_cell_volume 77.92079864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.69503162 1.69503162 1.69503162 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 3.39006324 3.39006324 3.39006324 1
Pt Pt3 1 5.08509486 5.08509486 5.08509486 1
[/CIF]
| CaNaPdPt | F-43m | 216 | cubic | -43m | 7,769.243591 | false |
[CIF]
data_In2HgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59590060
_cell_length_b 4.07540025
_cell_length_c 5.97499005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2HgPt
_chemical_formula_sum 'In2 Hg1 Pt1'
_cell_volume 87.56189106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.79795030 2.03770013 4.56364781 1
In In1 1 0.00000000 0.00000000 5.90581520 1
In In2 1 1.79795030 2.03770013 1.82915167 1
Pt Pt3 1 0.00000000 0.00000000 2.63886051 1
[/CIF]
| HgIn2Pt | Pmm2 | 25 | orthorhombic | mm2 | 11,858.488564 | false |
[CIF]
data_LaReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03030944
_cell_length_b 3.03030944
_cell_length_c 6.01688484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaReB2
_chemical_formula_sum 'La1 Re1 B2'
_cell_volume 55.25170140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.51515472 1.51515472 3.93390555 1
B B1 1 1.51515472 1.51515472 2.08297929 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.00000000 0.00000000 3.00844242 1
[/CIF]
| B2LaRe | P4/mmm | 123 | tetragonal | 4/mmm | 10,420.823455 | false |
[CIF]
data_NaH6BrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23021557
_cell_length_b 6.25548991
_cell_length_c 8.68656509
_cell_angle_alpha 72.25637271
_cell_angle_beta 85.86824344
_cell_angle_gamma 70.32633304
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH6BrO5
_chemical_formula_sum 'Na2 H12 Br2 O10'
_cell_volume 254.73460796
_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
Br Br0 1 1.07828620 1.30810208 0.93470597 1
Br Br1 1 6.88378776 7.16987566 7.33383499 1
H H2 1 3.46879767 4.19860312 0.55533522 1
H H3 1 4.11545634 2.89894950 1.23290544 1
H H4 1 6.20713078 5.89186071 2.13712042 1
H H5 1 5.23848933 4.65089090 2.15534949 1
H H6 1 5.26909945 2.39878107 3.41543561 1
H H7 1 3.55083700 6.49105413 3.59113557 1
H H8 1 4.41123697 1.98692361 4.67740539 1
H H9 1 2.69297451 6.07919667 4.85310535 1
H H10 1 2.72358464 3.82708683 6.11319147 1
H H11 1 1.75494319 2.58611703 6.13142054 1
H H12 1 3.84661763 5.57902824 7.03563552 1
H H13 1 4.49327629 4.27937462 7.71320574 1
Na Na14 1 2.61360384 3.74143139 3.32114613 1
Na Na15 1 5.34847012 4.73654634 4.94739483 1
O O16 1 4.54191719 1.23987531 0.93476079 1
O O17 1 3.92570518 3.86732430 1.37622456 1
O O18 1 1.49624494 1.86334743 2.52511054 1
O O19 1 6.00247225 5.06329261 2.64303440 1
O O20 1 4.56184302 2.72654705 4.02029774 1
O O21 1 3.40023094 5.75143069 4.24824322 1
O O22 1 1.95960172 3.41468512 5.62550655 1
O O23 1 6.46582902 6.61463030 5.74343042 1
O O24 1 4.03636879 4.61065344 6.89231640 1
O O25 1 3.42015678 7.23810243 7.33378017 1
[/CIF]
| Br2H12Na2O10 | P-1 | 2 | triclinic | -1 | 2,463.266474 | false |
[CIF]
data_RbCa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80993161
_cell_length_b 6.80993161
_cell_length_c 6.80993161
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCa
_chemical_formula_sum 'Rb1 Ca1'
_cell_volume 223.31261299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 7.22302323 7.22302323 7.22302323 1
[/CIF]
| CaRb | F-43m | 216 | cubic | -43m | 933.550966 | false |
[CIF]
data_Li3VFe(P2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99640885
_cell_length_b 7.06899599
_cell_length_c 8.31649026
_cell_angle_alpha 89.95970765
_cell_angle_beta 89.47055694
_cell_angle_gamma 71.14634687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VFe(P2O7)2
_chemical_formula_sum 'Li3 V1 Fe1 P4 O14'
_cell_volume 277.96263689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.69208307 2.21703408 7.11741845 1
Li Li1 1 3.48546973 6.05865941 1.35293563 1
Li Li2 1 5.66289370 4.40468262 2.95974133 1
V V3 1 1.72619562 1.82987491 4.19654246 1
Fe Fe4 1 5.70174620 4.82952303 8.21223862 1
P P5 1 3.07714223 3.17989765 1.50535331 1
P P6 1 3.22900345 6.11602289 6.52378118 1
P P7 1 4.17299567 0.58199061 2.43283669 1
P P8 1 4.24678328 3.46897849 5.66870617 1
O O9 1 0.66476194 0.84689869 2.73300672 1
O O10 1 1.07549577 0.75744003 5.76138507 1
O O11 1 2.15112162 3.35141415 0.31623675 1
O O12 1 2.30737929 3.22708411 2.84317856 1
O O13 1 2.91100562 2.70839613 5.61085099 1
O O14 1 3.25250596 0.60255058 3.63673929 1
O O15 1 3.69518719 1.69155388 1.35034100 1
O O16 1 3.89880818 5.04117672 5.49699927 1
O O17 1 4.07364004 6.17707785 7.81278254 1
O O18 1 4.24411869 4.18893520 1.54565734 1
O O19 1 4.96326911 3.26457464 6.99536704 1
O O20 1 5.15445311 3.18922381 4.45289074 1
O O21 1 6.40559781 5.93510504 1.67539283 1
O O22 1 6.78606482 5.73317895 6.77103995 1
[/CIF]
| Fe2Li6O28P8V2 | P1 | 1 | triclinic | 1 | 2,840.59735 | false |
[CIF]
data_CuSnRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84916588
_cell_length_b 4.84916588
_cell_length_c 4.84916588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnRh3
_chemical_formula_sum 'Cu1 Sn1 Rh3'
_cell_volume 114.02527336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 2.42458294 0.00000000 2.42458294 1
Rh Rh1 1 2.42458294 2.42458294 0.00000000 1
Rh Rh2 1 0.00000000 2.42458294 2.42458294 1
Sn Sn3 1 2.42458294 2.42458294 2.42458294 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuRh3Sn | Pm-3m | 221 | cubic | m-3m | 7,149.985199 | false |
[CIF]
data_ScNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20995132
_cell_length_b 4.20995132
_cell_length_c 4.20995132
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNiF3
_chemical_formula_sum 'Sc1 Ni1 F3'
_cell_volume 74.61587260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 2.10497566 2.10497566 2.10497566 1
F F2 1 0.00000000 2.10497566 0.00000000 1
F F3 1 0.00000000 0.00000000 2.10497566 1
F F4 1 2.10497566 0.00000000 0.00000000 1
[/CIF]
| F3NiSc | Pm-3m | 221 | cubic | m-3m | 3,575.063785 | false |
[CIF]
data_NaMo2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46914980
_cell_length_b 4.46914980
_cell_length_c 4.46914980
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMo2Ru
_chemical_formula_sum 'Na1 Mo2 Ru1'
_cell_volume 63.11894597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.16016613 3.16016613 3.16016613 1
Mo Mo1 1 4.74024919 4.74024919 4.74024919 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 1.58008306 1.58008306 1.58008306 1
[/CIF]
| Mo2NaRu | F-43m | 216 | cubic | -43m | 8,312.824986 | false |
[CIF]
data_CaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71563622
_cell_length_b 6.71563622
_cell_length_c 5.25279350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.23011250
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg3
_chemical_formula_sum 'Ca2 Mg6'
_cell_volume 216.02998523
_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
Ca Ca0 1 3.64628017 -1.53615056 1.31319838 1
Ca Ca1 1 3.64628017 1.53615056 3.93959513 1
Mg Mg2 1 1.54296046 -1.06120233 3.93959513 1
Mg Mg3 1 3.64628017 -3.69466113 3.93959513 1
Mg Mg4 1 1.54296046 1.06120233 1.31319838 1
Mg Mg5 1 5.74959988 -1.06120233 3.93959513 1
Mg Mg6 1 3.64628017 3.69466113 1.31319838 1
Mg Mg7 1 5.74959988 1.06120233 1.31319838 1
[/CIF]
| Ca2Mg6 | Cmcm | 63 | orthorhombic | mmm | 1,737.067107 | false |
[CIF]
data_GaAsBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22717057
_cell_length_b 5.22717057
_cell_length_c 3.57185756
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsBr2
_chemical_formula_sum 'Ga1 As1 Br2'
_cell_volume 97.59497913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.61358529 2.61358529 0.00000000 1
Br Br1 1 2.61358529 0.00000000 1.78592878 1
Br Br2 1 0.00000000 2.61358529 1.78592878 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsBr2Ga | P4/mmm | 123 | tetragonal | 4/mmm | 5,180.137756 | false |
[CIF]
data_Ba4NbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07626953
_cell_length_b 7.07626953
_cell_length_c 7.07626953
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4NbAu
_chemical_formula_sum 'Ba4 Nb1 Au1'
_cell_volume 250.55213147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 2.50183908 2.50183908 2.50183908 1
Ba Ba1 1 3.75586431 3.75586431 6.25149203 1
Ba Ba2 1 3.75586431 6.25149203 3.75586431 1
Ba Ba3 1 6.25149203 3.75586431 3.75586431 1
Ba Ba4 1 6.25149203 6.25149203 6.25149203 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuBa4Nb | F-43m | 216 | cubic | -43m | 5,561.687868 | false |
[CIF]
data_SiPdW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39257970
_cell_length_b 4.39257970
_cell_length_c 4.39257970
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPdW2
_chemical_formula_sum 'Si1 Pd1 W2'
_cell_volume 59.92995499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.10602289 3.10602289 3.10602289 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 1.55301145 1.55301145 1.55301145 1
W W3 1 4.65903434 4.65903434 4.65903434 1
[/CIF]
| PdSiW2 | Fm-3m | 225 | cubic | m-3m | 13,914.554775 | false |
[CIF]
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02485620
_cell_length_b 7.02485620
_cell_length_c 7.02485620
_cell_angle_alpha 149.15218237
_cell_angle_beta 146.09632170
_cell_angle_gamma 46.48782193
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuBr
_chemical_formula_sum 'Au2 Br2'
_cell_volume 98.80119172
_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
Au Au0 1 1.86831951 -1.02411081 4.28460750 1
Au Au1 1 -0.00000000 3.07233243 2.17006329 1
Br Br2 1 -0.00000000 1.02411081 4.92339684 1
Br Br3 1 1.86831951 1.02411081 1.53127395 1
[/CIF]
| Au2Br2 | Imma | 74 | orthorhombic | mmm | 9,306.656898 | false |
[CIF]
data_BiW4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00739081
_cell_length_b 5.00739081
_cell_length_c 5.00739081
_cell_angle_alpha 101.30463660
_cell_angle_beta 101.30463660
_cell_angle_gamma 127.44134978
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiW4
_chemical_formula_sum 'Bi1 W4'
_cell_volume 89.38466518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 2.68074303 1.22491618 -0.00000000 1
W W2 1 1.22491618 3.66887533 0.00000000 1
W W3 1 0.49406615 1.94989300 2.21701061 1
W W4 1 1.94989300 -0.49406615 2.21701061 1
[/CIF]
| BiW4 | I4/m | 87 | tetragonal | 4/m | 17,543.435703 | false |
[CIF]
data_SrScTiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02607283
_cell_length_b 5.02607283
_cell_length_c 5.02607283
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrScTiMo
_chemical_formula_sum 'Sr1 Sc1 Ti1 Mo1'
_cell_volume 89.77829102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.77698509 1.77698509 1.77698509 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 3.55397018 3.55397018 3.55397018 1
Ti Ti3 1 5.33095527 5.33095527 5.33095527 1
[/CIF]
| MoScSrTi | F-43m | 216 | cubic | -43m | 5,112.347632 | false |
[CIF]
data_AlAg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05270014
_cell_length_b 3.05270014
_cell_length_c 7.02084971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg2Pd
_chemical_formula_sum 'Al1 Ag2 Pd1'
_cell_volume 65.42714501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 6.96152536 1
Ag Ag1 1 1.52635007 1.52635007 1.90946527 1
Al Al2 1 0.00000000 0.00000000 3.66917301 1
Pd Pd3 1 1.52635007 1.52635007 5.01196071 1
[/CIF]
| Ag2AlPd | P4mm | 99 | tetragonal | 4mm | 8,861.116054 | false |
[CIF]
data_CrAgB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69479239
_cell_length_b 2.69479239
_cell_length_c 5.81356439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgB
_chemical_formula_sum 'Cr1 Ag1 B1'
_cell_volume 36.56147807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.34739621 0.77791955 0.16038252 1
B B1 1 0.00000000 0.00000000 2.06548583 1
Cr Cr2 1 0.00000001 1.55583911 3.58769604 1
[/CIF]
| AgBCr | P3m1 | 156 | trigonal | 3m | 7,751.683409 | false |
[CIF]
data_CaTlGaOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90673146
_cell_length_b 4.90673146
_cell_length_c 4.90673146
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlGaOs
_chemical_formula_sum 'Ca1 Tl1 Ga1 Os1'
_cell_volume 83.53372979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 5.20437464 5.20437464 5.20437464 1
Os Os2 1 1.73479155 1.73479155 1.73479155 1
Tl Tl3 1 3.46958309 3.46958309 3.46958309 1
[/CIF]
| CaGaOsTl | F-43m | 216 | cubic | -43m | 10,027.083108 | false |
[CIF]
data_K2TlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75561920
_cell_length_b 5.75561920
_cell_length_c 5.75561920
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlSi
_chemical_formula_sum 'K2 Tl1 Si1'
_cell_volume 134.82212255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.10475605 6.10475605 6.10475605 1
K K1 1 2.03491868 2.03491868 2.03491868 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.06983737 4.06983737 4.06983737 1
[/CIF]
| K2SiTl | Fm-3m | 225 | cubic | m-3m | 3,826.315916 | false |
[CIF]
data_Ta2VC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41473562
_cell_length_b 7.41473562
_cell_length_c 7.41473562
_cell_angle_alpha 23.42015122
_cell_angle_beta 23.42015122
_cell_angle_gamma 23.42015122
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2VC
_chemical_formula_sum 'Ta2 V1 C1'
_cell_volume 56.54964318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.00000000 0.00000000 16.31562481 1
Ta Ta1 1 -0.00000000 0.00000000 0.58963596 1
Ta Ta2 1 0.00000000 0.00000000 5.33455079 1
V V3 1 -0.00000000 0.00000000 10.19726367 1
[/CIF]
| CTa2V | R3m | 160 | trigonal | 3m | 12,475.350784 | false |
[CIF]
data_LaMgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92671290
_cell_length_b 4.92671290
_cell_length_c 4.92671290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgPt2
_chemical_formula_sum 'La1 Mg1 Pt2'
_cell_volume 84.55840192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.48371210 3.48371210 3.48371210 1
Mg Mg1 1 0.00000000 -0.00000000 0.00000000 1
Pt Pt2 1 5.22556815 5.22556815 5.22556815 1
Pt Pt3 1 1.74185605 1.74185605 1.74185605 1
[/CIF]
| LaMgPt2 | Fm-3m | 225 | cubic | m-3m | 10,867.123162 | false |
[CIF]
data_YGaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51725997
_cell_length_b 4.51725997
_cell_length_c 4.51725997
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaTc
_chemical_formula_sum 'Y1 Ga1 Tc1'
_cell_volume 65.17938503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 1.59709258 1.59709258 1.59709258 1
Y Y2 1 3.19418516 3.19418516 3.19418516 1
[/CIF]
| GaTcY | F-43m | 216 | cubic | -43m | 6,561.077729 | false |
[CIF]
data_HoAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81844784
_cell_length_b 4.81844784
_cell_length_c 7.49978100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgPb
_chemical_formula_sum 'Ho2 Ag2 Pb2'
_cell_volume 150.79729014
_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
Ho Ho0 1 0.00000000 0.00000000 3.84953259 1
Ho Ho1 1 0.00000000 0.00000000 0.09964209 1
Ag Ag2 1 0.00000000 2.78193216 6.24048527 1
Ag Ag3 1 2.40922392 1.39096608 2.49059477 1
Pb Pb4 1 2.40922392 1.39096608 5.50877664 1
Pb Pb5 1 0.00000000 2.78193216 1.75888614 1
[/CIF]
| Ag2Ho2Pb2 | P6_3mc | 186 | hexagonal | 6mm | 10,571.228588 | false |
[CIF]
data_AlCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83839082
_cell_length_b 2.83839082
_cell_length_c 6.60383286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.63885116
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu2Pt
_chemical_formula_sum 'Al1 Cu2 Pt1'
_cell_volume 53.14711346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.60576310 1
Cu Cu1 1 1.96029845 0.00000000 6.59218205 1
Cu Cu2 1 0.00000000 0.00000000 5.07119459 1
Pt Pt3 1 1.96029845 0.00000000 3.24044247 1
[/CIF]
| AlCu2Pt | Cmm2 | 35 | orthorhombic | mm2 | 10,909.148126 | false |
[CIF]
data_BeTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30471454
_cell_length_b 5.30471454
_cell_length_c 5.30471454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTe2Pb
_chemical_formula_sum 'Be1 Te2 Pb1'
_cell_volume 105.55311542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 1.87549981 1.87549981 1.87549981 1
Te Te2 1 3.75099962 3.75099962 3.75099962 1
Te Te3 1 5.62649943 5.62649943 5.62649943 1
[/CIF]
| BePbTe2 | F-43m | 216 | cubic | -43m | 7,416.155758 | false |
[CIF]
data_K2BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61756509
_cell_length_b 4.61756509
_cell_length_c 5.43044507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BPb
_chemical_formula_sum 'K2 B1 Pb1'
_cell_volume 115.78744671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 2.30878255 2.71522254 1
K K2 1 2.30878255 0.00000000 2.71522254 1
Pb Pb3 1 2.30878255 2.30878255 0.00000000 1
[/CIF]
| BK2Pb | P4/mmm | 123 | tetragonal | 4/mmm | 4,247.993246 | false |
[CIF]
data_K2FeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86028737
_cell_length_b 4.86028737
_cell_length_c 7.01421532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2FeBr
_chemical_formula_sum 'K2 Fe1 Br1'
_cell_volume 165.69255311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.43014369 2.43014369 2.64443107 1
Fe Fe1 1 0.00000000 0.00000000 6.10639138 1
K K2 1 2.43014369 2.43014369 6.19465911 1
K K3 1 0.00000000 0.00000000 2.59005680 1
[/CIF]
| BrFeK2 | P4mm | 99 | tetragonal | 4mm | 2,144.12816 | false |
[CIF]
data_TlIn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19718389
_cell_length_b 3.19718389
_cell_length_c 8.79033836
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn2Ni
_chemical_formula_sum 'Tl1 In2 Ni1'
_cell_volume 89.85470534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10029099 1
In In1 1 1.59859194 1.59859194 2.75756307 1
Ni Ni2 1 0.00000000 0.00000000 4.23292467 1
Tl Tl3 1 1.59859194 1.59859194 6.09472880 1
[/CIF]
| In2NiTl | P4mm | 99 | tetragonal | 4mm | 9,105.462913 | false |
[CIF]
data_Ce4Se3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20388196
_cell_length_b 8.20388196
_cell_length_c 6.41680990
_cell_angle_alpha 90.14797578
_cell_angle_beta 90.14797578
_cell_angle_gamma 75.55016101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Se3N2
_chemical_formula_sum 'Ce8 Se6 N4'
_cell_volume 418.21095465
_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
Ce Ce0 1 4.87179759 -1.82319138 0.19218115 1
Ce Ce1 1 8.08676861 -1.82319138 3.01620667 1
Ce Ce2 1 8.07628531 1.82319138 6.22459450 1
Ce Ce3 1 4.86131429 1.82319138 3.40056897 1
Ce Ce4 1 10.83635075 -0.77517432 0.47080935 1
Ce Ce5 1 2.12221545 -0.77517432 2.73757847 1
Ce Ce6 1 2.11173215 0.77517432 5.94596629 1
Ce Ce7 1 10.82586745 0.77517432 3.67919717 1
Se Se8 1 6.47928310 -4.03616845 1.60419391 1
Se Se9 1 6.46879980 4.03616845 4.81258173 1
Se Se10 1 4.99129168 1.29896932 0.21482730 1
Se Se11 1 7.96727452 1.29896932 2.99356053 1
Se Se12 1 7.95679122 -1.29896932 6.20194835 1
Se Se13 1 4.98080838 -1.29896932 3.42321512 1
N N14 1 2.67358512 -1.26396270 0.55397314 1
N N15 1 10.28498108 -1.26396270 2.65441468 1
N N16 1 10.27449778 1.26396270 5.86280250 1
N N17 1 2.66310182 1.26396270 3.76236096 1
[/CIF]
| Ce8N4Se6 | C2/c | 15 | monoclinic | 2/m | 6,554.29128 | false |
[CIF]
data_YZrReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71976393
_cell_length_b 4.71976393
_cell_length_c 4.71976393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZrReTc
_chemical_formula_sum 'Y1 Zr1 Re1 Tc1'
_cell_volume 74.34398436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.00606562 5.00606562 5.00606562 1
Tc Tc1 1 3.33737708 3.33737708 3.33737708 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 1.66868854 1.66868854 1.66868854 1
[/CIF]
| ReTcYZr | F-43m | 216 | cubic | -43m | 10,391.61765 | false |
[CIF]
data_SrP2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39685279
_cell_length_b 4.39685279
_cell_length_c 4.02996279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrP2Pd
_chemical_formula_sum 'Sr1 P2 Pd1'
_cell_volume 77.90850791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 2.19842639 2.01498139 1
P P1 1 2.19842639 0.00000000 2.01498139 1
Pd Pd2 1 2.19842639 2.19842639 0.00000000 1
Sr Sr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| P2PdSr | P4/mmm | 123 | tetragonal | 4/mmm | 5,456.108653 | false |
[CIF]
data_Be2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87510076
_cell_length_b 2.87510076
_cell_length_c 4.67198225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CoSi
_chemical_formula_sum 'Be2 Co1 Si1'
_cell_volume 38.61956014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.43755038 1.43755038 1.25519732 1
Be Be1 1 1.43755038 1.43755038 3.41678493 1
Co Co2 1 0.00000000 0.00000000 2.33599113 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be2CoSi | P4/mmm | 123 | tetragonal | 4/mmm | 4,516.57405 | false |
[CIF]
data_VHgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62019475
_cell_length_b 5.62019475
_cell_length_c 5.62019475
_cell_angle_alpha 141.75010280
_cell_angle_beta 124.58188973
_cell_angle_gamma 69.33510835
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHgSb2
_chemical_formula_sum 'V1 Hg1 Sb2'
_cell_volume 88.97153381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 -0.00000000 -0.00000000 4.62242069 1
Sb Sb1 1 1.84134065 0.00000000 2.10079202 1
Sb Sb2 1 -0.00000000 2.61328922 2.52162867 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgSb2V | Immm | 71 | orthorhombic | mmm | 9,239.498528 | false |
[CIF]
data_ZnSn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19110511
_cell_length_b 3.19110511
_cell_length_c 7.97498414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSn2Rh
_chemical_formula_sum 'Zn1 Sn2 Rh1'
_cell_volume 81.21047428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 1.59555256 1.59555256 5.75036678 1
Sn Sn1 1 0.00000000 0.00000000 7.44808483 1
Sn Sn2 1 1.59555256 1.59555256 2.34307626 1
Zn Zn3 1 0.00000000 0.00000000 4.39593240 1
[/CIF]
| RhSn2Zn | P4mm | 99 | tetragonal | 4mm | 8,295.602824 | false |
[CIF]
data_Fe4PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83254984
_cell_length_b 4.83254984
_cell_length_c 4.83254984
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4PAu
_chemical_formula_sum 'Fe4 P1 Au1'
_cell_volume 79.80204609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.70856438 1.70856438 1.70856438 1
Fe Fe1 1 2.55901027 2.55901027 4.27524725 1
Fe Fe2 1 2.55901027 4.27524725 2.55901027 1
Fe Fe3 1 4.27524725 2.55901027 2.55901027 1
Fe Fe4 1 4.27524725 4.27524725 4.27524725 1
P P5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuFe4P | F-43m | 216 | cubic | -43m | 9,391.175764 | false |
[CIF]
data_SrTl2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85816657
_cell_length_b 4.08984380
_cell_length_c 7.35453769
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTl2Ge
_chemical_formula_sum 'Sr1 Tl2 Ge1'
_cell_volume 116.04944646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 0.00000000 3.67726884 1
Tl Tl2 1 1.92908328 2.04492190 5.81593935 1
Tl Tl3 1 1.92908328 2.04492190 1.53859834 1
[/CIF]
| GeSrTl2 | Pmmm | 47 | orthorhombic | mmm | 8,142.14051 | false |
[CIF]
data_Sm5B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82801630
_cell_length_b 6.82801630
_cell_length_c 4.25181872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.85027116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5B3
_chemical_formula_sum 'Sm5 B3'
_cell_volume 179.87341067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 3.67621183 1.82854407 2.12590936 1
B B2 1 3.67621183 -1.82854407 2.12590936 1
Sm Sm3 1 3.67621183 0.00000000 0.00000000 1
Sm Sm4 1 1.83810592 -2.87694600 0.00000000 1
Sm Sm5 1 1.83810592 2.87694600 0.00000000 1
Sm Sm6 1 5.88587100 0.00000000 2.12590936 1
Sm Sm7 1 1.46655266 0.00000000 2.12590936 1
[/CIF]
| B3Sm5 | Cmmm | 65 | orthorhombic | mmm | 7,239.811204 | false |
[CIF]
data_NbCdIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39804345
_cell_length_b 4.39804345
_cell_length_c 4.39804345
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCdIr
_chemical_formula_sum 'Nb1 Cd1 Ir1'
_cell_volume 60.15386684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.66482953 4.66482953 4.66482953 1
Ir Ir1 1 3.10988635 3.10988635 3.10988635 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdIrNb | F-43m | 216 | cubic | -43m | 10,973.880866 | false |
[CIF]
data_NiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10847431
_cell_length_b 5.10847431
_cell_length_c 5.10847431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAg3
_chemical_formula_sum 'Ni2 Ag6'
_cell_volume 133.31334977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.55423716 3.83135573 0.00000000 1
Ag Ag1 1 2.55423716 1.27711858 0.00000000 1
Ag Ag2 1 3.83135573 0.00000000 2.55423716 1
Ag Ag3 1 0.00000000 2.55423716 3.83135573 1
Ag Ag4 1 0.00000000 2.55423716 1.27711858 1
Ag Ag5 1 1.27711858 0.00000000 2.55423716 1
Ni Ni6 1 2.55423716 2.55423716 2.55423716 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ag6Ni2 | Pm-3n | 223 | cubic | m-3m | 9,523.738848 | false |
[CIF]
data_Si2HgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52964957
_cell_length_b 4.52964957
_cell_length_c 4.52964957
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2HgRu
_chemical_formula_sum 'Si2 Hg1 Ru1'
_cell_volume 65.71716462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.80441889 4.80441890 4.80441890 1
Ru Ru1 1 3.20294593 3.20294593 3.20294593 1
Si Si2 1 1.60147296 1.60147296 1.60147296 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgRuSi2 | F-43m | 216 | cubic | -43m | 9,041.661462 | false |
[CIF]
data_Nb2PdBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06231578
_cell_length_b 3.06231578
_cell_length_c 7.26346790
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2PdBr
_chemical_formula_sum 'Nb2 Pd1 Br1'
_cell_volume 68.11518901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 1.53115789 1.53115789 1.80170467 1
Nb Nb2 1 1.53115789 1.53115789 5.46176323 1
Pd Pd3 1 0.00000000 0.00000000 3.63173395 1
[/CIF]
| BrNb2Pd | P4/mmm | 123 | tetragonal | 4/mmm | 9,072.097384 | false |
[CIF]
data_ScCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86907531
_cell_length_b 3.86907531
_cell_length_c 5.82089906
_cell_angle_alpha 110.68830391
_cell_angle_beta 110.68830391
_cell_angle_gamma 55.43486562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCuP2
_chemical_formula_sum 'Sc1 Cu1 P2'
_cell_volume 65.79435244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.26361343 0.00000000 2.66864171 1
P P1 1 4.60434144 0.00000000 1.48669368 1
P P2 1 -0.07711458 0.00000000 3.85058974 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuP2Sc | C2/m | 12 | monoclinic | 2/m | 4,301.857787 | false |
[CIF]
data_TmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59614500
_cell_length_b 3.59614500
_cell_length_c 3.59614500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg
_chemical_formula_sum 'Tm1 Ag1'
_cell_volume 46.50627804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 1.79807250 1.79807250 1.79807250 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgTm | Pm-3m | 221 | cubic | m-3m | 9,883.422946 | false |
[CIF]
data_ZrCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83216369
_cell_length_b 3.83216369
_cell_length_c 4.14288813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu2Si
_chemical_formula_sum 'Zr1 Cu2 Si1'
_cell_volume 60.84029468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 1.91608184 0.00000000 2.07144407 1
Cu Cu1 1 0.00000000 1.91608184 2.07144407 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 1.91608184 1.91608184 0.00000000 1
[/CIF]
| Cu2SiZr | P4/mmm | 123 | tetragonal | 4/mmm | 6,725.201628 | false |
[CIF]
data_SrInB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77262757
_cell_length_b 4.77262757
_cell_length_c 4.77262757
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInB
_chemical_formula_sum 'Sr1 In1 B1'
_cell_volume 76.87013428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 -0.00000000 0.00000000 1
In In1 1 5.06213598 5.06213598 5.06213598 1
Sr Sr2 1 3.37475732 3.37475732 3.37475732 1
[/CIF]
| BInSr | F-43m | 216 | cubic | -43m | 4,606.578338 | false |
[CIF]
data_Ba2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32553179
_cell_length_b 5.32553179
_cell_length_c 5.32553179
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GaRu
_chemical_formula_sum 'Ba2 Ga1 Ru1'
_cell_volume 106.80066230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.76571964 3.76571964 3.76571964 1
Ba Ba1 1 5.64857946 5.64857946 5.64857946 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 1.88285982 1.88285982 1.88285982 1
[/CIF]
| Ba2GaRu | F-43m | 216 | cubic | -43m | 6,925.819837 | false |
[CIF]
data_CaLaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77033575
_cell_length_b 4.77033575
_cell_length_c 4.77033575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCo
_chemical_formula_sum 'Ca1 La1 Co1'
_cell_volume 76.75944823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 1.68656838 1.68656838 1.68656838 1
La La2 1 5.05970514 5.05970514 5.05970514 1
[/CIF]
| CaCoLa | F-43m | 216 | cubic | -43m | 5,146.857174 | false |
[CIF]
data_YPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52037644
_cell_length_b 3.52037644
_cell_length_c 3.52037644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPd
_chemical_formula_sum 'Y1 Pd1'
_cell_volume 43.62820222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.76018822 1.76018822 1.76018822 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PdY | Pm-3m | 221 | cubic | m-3m | 7,434.444031 | false |
[CIF]
data_SrInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55346083
_cell_length_b 8.55346083
_cell_length_c 8.55346083
_cell_angle_alpha 29.20720145
_cell_angle_beta 29.20720145
_cell_angle_gamma 29.20720145
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInSb2
_chemical_formula_sum 'Sr1 In1 Sb2'
_cell_volume 131.83584123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 -0.00000000 0.00000000 12.27441338 1
Sb Sb1 1 0.00000000 0.00000000 18.72398400 1
Sb Sb2 1 -0.00000000 0.00000000 5.82484275 1
Sr Sr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InSb2Sr | R-3m | 166 | trigonal | -3m | 5,617.066455 | false |
[CIF]
data_LaV4Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25501022
_cell_length_b 5.25501022
_cell_length_c 5.25501022
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaV4Ga
_chemical_formula_sum 'La1 V4 Ga1'
_cell_volume 102.61378246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 1.85792668 1.85792668 1.85792668 1
V V2 1 2.78864992 2.78864992 4.64305680 1
V V3 1 2.78864992 4.64305680 2.78864992 1
V V4 1 4.64305680 2.78864992 2.78864992 1
V V5 1 4.64305680 4.64305680 4.64305680 1
[/CIF]
| GaLaV4 | F-43m | 216 | cubic | -43m | 6,673.539478 | false |
[CIF]
data_Ba2LiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83136013
_cell_length_b 9.83136013
_cell_length_c 9.83136013
_cell_angle_alpha 27.34240904
_cell_angle_beta 27.34240904
_cell_angle_gamma 27.34240904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiP
_chemical_formula_sum 'Ba2 Li1 P1'
_cell_volume 176.90274543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 -0.00000000 6.44336371 1
Ba Ba1 1 0.00000000 0.00000000 21.93108116 1
Li Li2 1 -0.00000000 -0.00000000 -0.00000000 1
P P3 1 -0.00000000 0.00000000 14.18722244 1
[/CIF]
| Ba2LiP | R-3m | 166 | trigonal | -3m | 2,933.999914 | false |
[CIF]
data_ZnCoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43557310
_cell_length_b 4.43557310
_cell_length_c 4.52248785
_cell_angle_alpha 99.12741886
_cell_angle_beta 99.12741886
_cell_angle_gamma 33.35727173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoCu2
_chemical_formula_sum 'Zn1 Co1 Cu2'
_cell_volume 48.24913752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.18060331 -0.00000000 1.11358414 1
Cu Cu1 1 0.00765544 -0.00000000 0.00441308 1
Cu Cu2 1 1.56449761 0.00000000 3.36865300 1
Zn Zn3 1 3.87077572 0.00000000 2.20342164 1
[/CIF]
| CoCu2Zn | Cm | 8 | monoclinic | m | 8,652.344255 | false |
[CIF]
data_NaZrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39583983
_cell_length_b 6.39583983
_cell_length_c 6.39583983
_cell_angle_alpha 153.67693220
_cell_angle_beta 131.88425693
_cell_angle_gamma 55.67156285
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZrAg2
_chemical_formula_sum 'Na1 Zr1 Ag2'
_cell_volume 85.90176926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 11.18582013 1
Ag Ag1 1 -0.00000000 2.60732270 3.08857626 1
Na Na2 1 0.00000000 0.00000000 5.84626483 1
Zr Zr3 1 1.45631480 0.00000000 2.50243590 1
[/CIF]
| Ag2NaZr | Imm2 | 44 | orthorhombic | mm2 | 6,378.15904 | false |
[CIF]
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60586935
_cell_length_b 4.60586935
_cell_length_c 4.60586935
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ru
_chemical_formula_sum 'Li1 In2 Ru1'
_cell_volume 69.09074049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62842073 1.62842073 1.62842073 1
In In1 1 4.88526218 4.88526218 4.88526218 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 3.25684145 3.25684145 3.25684145 1
[/CIF]
| In2LiRu | Fm-3m | 225 | cubic | m-3m | 8,115.067666 | false |
[CIF]
data_MgTiNiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33478503
_cell_length_b 4.33478503
_cell_length_c 4.33478503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiNiIr
_chemical_formula_sum 'Mg1 Ti1 Ni1 Ir1'
_cell_volume 57.59538649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.53257795 1.53257795 1.53257794 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 4.59773384 4.59773384 4.59773384 1
Ti Ti3 1 3.06515589 3.06515589 3.06515589 1
[/CIF]
| IrMgNiTi | F-43m | 216 | cubic | -43m | 9,314.825017 | false |
[CIF]
data_SiSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27029221
_cell_length_b 3.27029221
_cell_length_c 7.43077681
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSnAu2
_chemical_formula_sum 'Si1 Sn1 Au2'
_cell_volume 79.47075460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63514611 1.63514611 5.89337383 1
Au Au1 1 1.63514611 1.63514611 1.53740298 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 3.71538841 1
[/CIF]
| Au2SiSn | P4/mmm | 123 | tetragonal | 4/mmm | 11,298.508896 | false |
[CIF]
data_Li3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69123199
_cell_length_b 4.69123199
_cell_length_c 3.48040912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.66433878
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Tl
_chemical_formula_sum 'Li3 Tl1'
_cell_volume 76.56333871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.63433721 -1.68251487 1.74020456 1
Li Li1 1 1.63433721 1.68251487 1.74020456 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 3.26867441 0.00000000 0.00000000 1
[/CIF]
| Li3Tl | Cmmm | 65 | orthorhombic | mmm | 4,884.37241 | false |
[CIF]
data_CaAlAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91787200
_cell_length_b 4.91787200
_cell_length_c 4.91787200
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlAs2
_chemical_formula_sum 'Ca1 Al1 As2'
_cell_volume 84.10400262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 5.21619096 5.21619096 5.21619096 1
As As2 1 1.73873032 1.73873032 1.73873032 1
Ca Ca3 1 3.47746064 3.47746064 3.47746064 1
[/CIF]
| AlAs2Ca | Fm-3m | 225 | cubic | m-3m | 4,282.50095 | false |
[CIF]
data_CsGa3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98680260
_cell_length_b 4.98680260
_cell_length_c 4.98680260
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGa3H
_chemical_formula_sum 'Cs1 Ga3 H1'
_cell_volume 124.01280527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 2.49340130 2.49340130 2.49340130 1
H H1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.00000000 2.49340130 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 2.49340130 1
Ga Ga4 1 2.49340130 0.00000000 0.00000000 1
[/CIF]
| CsGa3H | Pm-3m | 221 | cubic | m-3m | 4,593.894264 | false |
[CIF]
data_Tl2CdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05701236
_cell_length_b 5.05701236
_cell_length_c 5.05701236
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdNi
_chemical_formula_sum 'Tl2 Cd1 Ni1'
_cell_volume 91.44649128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.36377160 5.36377160 5.36377160 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 1.78792386 1.78792386 1.78792386 1
Tl Tl3 1 3.57584773 3.57584773 3.57584773 1
[/CIF]
| CdNiTl2 | F-43m | 216 | cubic | -43m | 10,529.637995 | false |
[CIF]
data_KTe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13378282
_cell_length_b 6.13378282
_cell_length_c 3.23179463
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTe2Cl
_chemical_formula_sum 'K1 Te2 Cl1'
_cell_volume 121.59075202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 3.06689141 3.06689141 0.00000000 1
Te Te2 1 3.06689141 0.00000000 1.61589732 1
Te Te3 1 0.00000000 3.06689141 1.61589732 1
[/CIF]
| ClKTe2 | P4/mmm | 123 | tetragonal | 4/mmm | 4,503.343443 | false |
[CIF]
data_Al2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08525184
_cell_length_b 3.08525184
_cell_length_c 5.64269193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeOs
_chemical_formula_sum 'Al2 Fe1 Os1'
_cell_volume 53.71153697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.56940877 1
Al Al1 1 1.54262592 1.54262592 1.53395768 1
Fe Fe2 1 0.00000000 0.00000000 2.72745400 1
Os Os3 1 1.54262592 1.54262592 4.27590933 1
[/CIF]
| Al2FeOs | P4mm | 99 | tetragonal | 4mm | 9,275.939151 | false |
[CIF]
data_YZnHgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79926307
_cell_length_b 4.79926307
_cell_length_c 4.79926307
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnHgPt
_chemical_formula_sum 'Y1 Zn1 Hg1 Pt1'
_cell_volume 78.16434095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.39359146 3.39359146 3.39359146 1
Pt Pt1 1 1.69679573 1.69679573 1.69679573 1
Y Y2 1 5.09038719 5.09038719 5.09038719 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgPtYZn | F-43m | 216 | cubic | -43m | 11,683.458273 | false |
[CIF]
data_BaTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74749447
_cell_length_b 4.74749447
_cell_length_c 4.74749447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaRu2
_chemical_formula_sum 'Ba1 Ta1 Ru2'
_cell_volume 75.66210218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.35698553 3.35698553 3.35698553 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 1.67849276 1.67849276 1.67849277 1
Ta Ta3 1 5.03547829 5.03547829 5.03547829 1
[/CIF]
| BaRu2Ta | F-43m | 216 | cubic | -43m | 11,421.427825 | false |
[CIF]
data_Ti3AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23601518
_cell_length_b 6.23601518
_cell_length_c 6.23601518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AlCu
_chemical_formula_sum 'Ti9 Al3 Cu3'
_cell_volume 242.50544321
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.11800759 0.00000000 0.00000000 1
Al Al1 1 0.00000000 3.11800759 0.00000000 1
Al Al2 1 0.00000000 0.00000000 3.11800759 1
Cu Cu3 1 0.00000000 3.11800759 3.11800759 1
Cu Cu4 1 3.11800759 0.00000000 3.11800759 1
Cu Cu5 1 3.11800759 3.11800759 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 4.61120085 4.61120085 4.61120085 1
Ti Ti8 1 1.62481433 1.62481433 4.61120085 1
Ti Ti9 1 1.62481433 4.61120085 1.62481433 1
Ti Ti10 1 4.61120085 1.62481433 1.62481433 1
Ti Ti11 1 4.61120085 4.61120085 1.62481433 1
Ti Ti12 1 1.62481433 1.62481433 1.62481433 1
Ti Ti13 1 4.61120085 1.62481433 4.61120085 1
Ti Ti14 1 1.62481433 4.61120085 4.61120085 1
[/CIF]
| Al3Cu3Ti9 | Pm-3m | 221 | cubic | m-3m | 4,809.536394 | false |
[CIF]
data_Ag2POs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93950843
_cell_length_b 5.01352822
_cell_length_c 4.59989551
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.47950934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2POs
_chemical_formula_sum 'Ag2 P1 Os1'
_cell_volume 67.66511263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.97406669 2.50676411 3.43597251 1
Ag Ag1 1 0.68626684 2.50676411 1.15544340 1
Os Os2 1 -0.13958745 0.00000000 2.29570796 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ag2OsP | P2/m | 10 | monoclinic | 2/m | 10,722.751808 | false |
[CIF]
data_MoPbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16241099
_cell_length_b 5.16241099
_cell_length_c 5.16241099
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPbBr
_chemical_formula_sum 'Mo1 Pb1 Br1'
_cell_volume 97.28429426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 3.65037582 3.65037582 3.65037582 1
Pb Pb2 1 5.47556373 5.47556373 5.47556373 1
[/CIF]
| BrMoPb | F-43m | 216 | cubic | -43m | 6,538.493616 | false |
[CIF]
data_TlNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19455691
_cell_length_b 6.19455691
_cell_length_c 6.19455691
_cell_angle_alpha 149.11589330
_cell_angle_beta 142.21514538
_cell_angle_gamma 49.56956568
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlNiBi
_chemical_formula_sum 'Tl1 Ni1 Bi1'
_cell_volume 74.42210169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 -0.00000000 0.00000000 10.81001364 1
Ni Ni1 1 0.00000000 0.00000000 3.99132910 1
Tl Tl2 1 -0.00000000 0.00000000 7.69453394 1
[/CIF]
| BiNiTl | Imm2 | 44 | orthorhombic | mm2 | 10,532.748182 | false |
[CIF]
data_BaLa4Cu5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72316900
_cell_length_b 8.72316900
_cell_length_c 3.88443300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa4Cu5O12
_chemical_formula_sum 'Ba1 La4 Cu5 O12'
_cell_volume 295.58079159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.36158450 4.36158450 1.94221650 1
La La1 1 1.09982587 6.11824755 1.94221650 1
La La2 1 7.62334313 2.60492145 1.94221650 1
La La3 1 6.11824755 7.62334313 1.94221650 1
La La4 1 2.60492145 1.09982587 1.94221650 1
Cu Cu5 1 7.27838541 5.18122218 0.00000000 1
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1
Cu Cu7 1 5.18122218 1.44478359 0.00000000 1
Cu Cu8 1 3.54194682 7.27838541 0.00000000 1
Cu Cu9 1 1.44478359 3.54194682 0.00000000 1
O O10 1 5.14463721 1.32431662 1.94221650 1
O O11 1 2.32032806 5.27724683 0.00000000 1
O O12 1 6.86611100 0.47883219 0.00000000 1
O O13 1 1.85705800 8.24433681 0.00000000 1
O O14 1 5.27724683 6.40284094 0.00000000 1
O O15 1 0.47883219 1.85705800 0.00000000 1
O O16 1 6.40284094 3.44592217 0.00000000 1
O O17 1 7.39885238 5.14463721 1.94221650 1
O O18 1 3.57853179 7.39885238 1.94221650 1
O O19 1 1.32431662 3.57853179 1.94221650 1
O O20 1 3.44592217 2.32032806 0.00000000 1
O O21 1 8.24433681 6.86611100 0.00000000 1
[/CIF]
| BaCu5La4O12 | P4/m | 83 | tetragonal | 4/m | 6,756.471888 | false |
[CIF]
data_Zn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20246412
_cell_length_b 6.20246412
_cell_length_c 7.02946238
_cell_angle_alpha 113.75877097
_cell_angle_beta 113.75877097
_cell_angle_gamma 25.92921906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cd
_chemical_formula_sum 'Zn4 Cd2'
_cell_volume 107.66856062
_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
Cd Cd0 1 3.64108340 -0.00000000 4.52672551 1
Cd Cd1 1 5.54146964 -0.00000000 1.87386673 1
Zn Zn2 1 7.36484452 0.00000000 6.22380215 1
Zn Zn3 1 0.61231035 -0.00000000 4.09195094 1
Zn Zn4 1 8.57024269 -0.00000000 2.30864130 1
Zn Zn5 1 1.81770852 -0.00000000 0.17679009 1
[/CIF]
| Cd2Zn4 | C2/m | 12 | monoclinic | 2/m | 7,500.702955 | false |
[CIF]
data_ZrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11112101
_cell_length_b 3.11112101
_cell_length_c 4.10415109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAu
_chemical_formula_sum 'Zr1 Au1'
_cell_volume 39.72438174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.55556050 1.55556050 2.05207555 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuZr | P4/mmm | 123 | tetragonal | 4/mmm | 12,046.800416 | false |
[CIF]
data_VGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74076083
_cell_length_b 4.49253733
_cell_length_c 4.81239020
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.18299088
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaPt2
_chemical_formula_sum 'V1 Ga1 Pt2'
_cell_volume 59.24218799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91077435 2.24626867 3.90306339 1
Pt Pt1 1 2.28356254 0.00000000 4.50364711 1
Pt Pt2 1 2.39758456 2.24626867 1.47486695 1
V V3 1 1.01159369 0.00000000 2.14683371 1
[/CIF]
| GaPt2V | Pm | 6 | monoclinic | m | 14,318.467153 | false |
[CIF]
data_NdHfNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68015028
_cell_length_b 4.68015028
_cell_length_c 4.68015028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHfNi2
_chemical_formula_sum 'Nd1 Hf1 Ni2'
_cell_volume 72.48771298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 3.30936600 3.30936600 3.30936600 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 1.65468300 1.65468300 1.65468300 1
Ni Ni3 1 4.96404900 4.96404900 4.96404900 1
[/CIF]
| HfNdNi2 | Fm-3m | 225 | cubic | m-3m | 10,082.184019 | false |
[CIF]
data_BeAlCdBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97677846
_cell_length_b 4.97677846
_cell_length_c 4.97677846
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlCdBi
_chemical_formula_sum 'Be1 Al1 Cd1 Bi1'
_cell_volume 87.16255035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 1.75955690 1.75955690 1.75955690 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 5.27867070 5.27867070 5.27867070 1
Cd Cd3 1 3.51911380 3.51911380 3.51911380 1
[/CIF]
| AlBeBiCd | F-43m | 216 | cubic | -43m | 6,808.565745 | false |
[CIF]
data_SnPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98019056
_cell_length_b 4.98019056
_cell_length_c 4.98019056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPb3
_chemical_formula_sum 'Sn1 Pb3'
_cell_volume 123.52017044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 2.49009528 2.49009528 1
Pb Pb1 1 2.49009528 0.00000000 2.49009528 1
Pb Pb2 1 2.49009528 2.49009528 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pb3Sn | Pm-3m | 221 | cubic | m-3m | 9,952.331446 | false |
[CIF]
data_Fe5As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97274600
_cell_length_b 2.97274600
_cell_length_c 8.16347640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5As
_chemical_formula_sum 'Fe5 As1'
_cell_volume 72.14242696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 1.48637300 1.48637300 4.08173820 1
Fe Fe1 1 0.00000000 0.00000000 2.72750253 1
Fe Fe2 1 0.00000000 0.00000000 5.43597387 1
Fe Fe3 1 1.48637300 1.48637300 1.36597704 1
Fe Fe4 1 1.48637300 1.48637300 6.79749936 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsFe5 | P4/mmm | 123 | tetragonal | 4/mmm | 8,151.573068 | false |
[CIF]
data_CdCo2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24433350
_cell_length_b 4.24433350
_cell_length_c 4.24433350
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCo2Mo
_chemical_formula_sum 'Cd1 Co2 Mo1'
_cell_volume 54.06466379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.00119700 3.00119700 3.00119700 1
Co Co1 1 4.50179550 4.50179550 4.50179550 1
Co Co2 1 1.50059850 1.50059850 1.50059850 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCo2Mo | Fm-3m | 225 | cubic | m-3m | 10,020.03699 | false |
[CIF]
data_TePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23185550
_cell_length_b 4.23185550
_cell_length_c 5.61221328
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePt
_chemical_formula_sum 'Te2 Pt2'
_cell_volume 87.04151843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.00000000 2.80610664 1
Te Te2 1 -0.00000000 2.44326291 1.40305332 1
Te Te3 1 2.11592775 1.22163146 4.20915996 1
[/CIF]
| Pt2Te2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 12,311.985025 | false |
[CIF]
data_SbTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36083357
_cell_length_b 5.36083357
_cell_length_c 5.57082396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeP
_chemical_formula_sum 'Sb2 Te2 P2'
_cell_volume 160.09732807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 2.68041679 0.00000000 0.91450245 1
P P1 1 0.00000000 2.68041679 4.65632151 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 2.68041679 2.68041679 0.00000000 1
Te Te4 1 2.68041679 0.00000000 3.42903234 1
Te Te5 1 0.00000000 2.68041679 2.14179162 1
[/CIF]
| P2Sb2Te2 | P4/nmm | 129 | tetragonal | 4/mmm | 5,815.277108 | false |
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