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_Co3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99579395
_cell_length_b 3.99579395
_cell_length_c 3.99579395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Rh
_chemical_formula_sum 'Co3 Rh1'
_cell_volume 45.11222607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 4.23817950 4.23817950 4.23817950 1
Co Co1 1 1.41272650 1.41272650 1.41272650 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 2.82545300 2.82545300 2.82545300 1
[/CIF]
| Co3Rh | Fm-3m | 225 | cubic | m-3m | 10,295.683926 | false |
[CIF]
data_CdCo6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47587705
_cell_length_b 6.47587705
_cell_length_c 10.56260554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.42587508
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCo6Sn
_chemical_formula_sum 'Cd4 Co24 Sn4'
_cell_volume 417.74701745
_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
Cd Cd0 1 3.74094142 -2.65430768 0.00000000 1
Cd Cd1 1 3.74094142 2.65430768 0.00000000 1
Cd Cd2 1 0.00000000 0.00000000 7.92201404 1
Cd Cd3 1 0.00000000 0.00000000 2.64059150 1
Co Co4 1 3.74094142 -2.64273007 7.92167551 1
Co Co5 1 1.87413941 -1.33739329 9.22558311 1
Co Co6 1 5.60774343 1.33739329 9.22558311 1
Co Co7 1 3.74094142 2.64273007 7.92167551 1
Co Co8 1 5.60774343 -1.33739329 9.22558311 1
Co Co9 1 1.87413941 1.33739329 9.22558311 1
Co Co10 1 0.00000000 0.00000000 5.28130277 1
Co Co11 1 5.60636683 1.31141817 6.58712569 1
Co Co12 1 5.60636683 -1.31141817 6.58712569 1
Co Co13 1 3.74094142 -2.64273007 2.64093003 1
Co Co14 1 1.87551601 -1.31141817 3.97547985 1
Co Co15 1 5.60636683 1.31141817 3.97547985 1
Co Co16 1 3.74094142 2.64273007 2.64093003 1
Co Co17 1 5.60636683 -1.31141817 3.97547985 1
Co Co18 1 1.87551601 1.31141817 3.97547985 1
Co Co19 1 0.00000000 0.00000000 0.00000000 1
Co Co20 1 5.60774343 1.33739329 1.33702243 1
Co Co21 1 5.60774343 -1.33739329 1.33702243 1
Co Co22 1 3.74094142 0.00000000 5.28130277 1
Co Co23 1 1.87551601 1.31141817 6.58712569 1
Co Co24 1 1.87551601 -1.31141817 6.58712569 1
Co Co25 1 3.74094142 0.00000000 0.00000000 1
Co Co26 1 1.87413941 1.33739329 1.33702243 1
Co Co27 1 1.87413941 -1.33739329 1.33702243 1
Sn Sn28 1 3.74094142 -2.65619449 5.28130277 1
Sn Sn29 1 3.74094142 2.65619449 5.28130277 1
Sn Sn30 1 3.74094142 0.00000000 7.91415325 1
Sn Sn31 1 3.74094142 0.00000000 2.64845229 1
[/CIF]
| Cd4Co24Sn4 | Cmmm | 65 | orthorhombic | mmm | 9,297.020874 | false |
[CIF]
data_NaCo3P3(HO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55053556
_cell_length_b 8.55053556
_cell_length_c 6.61969551
_cell_angle_alpha 106.74539712
_cell_angle_beta 106.74539712
_cell_angle_gamma 91.05281667
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo3P3(HO6)2
_chemical_formula_sum 'Na2 Co6 P6 H4 O24'
_cell_volume 441.07966377
_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
Na Na0 1 3.94853575 5.57159859 4.52548350 1
Na Na1 1 5.30973725 -5.57159859 1.50849450 1
Co Co2 1 5.30973725 2.73160025 1.50849450 1
Co Co3 1 3.94853575 -2.73160025 4.52548350 1
Co Co4 1 8.42398116 -1.97938483 2.25877139 1
Co Co5 1 2.19549334 -1.97938483 0.75821761 1
Co Co6 1 0.83429184 1.97938483 3.77520661 1
Co Co7 1 7.06277966 1.97938483 5.27576039 1
P P8 1 5.30973725 -2.22792679 1.50849450 1
P P9 1 3.94853575 2.22792679 4.52548350 1
P P10 1 2.30053427 1.35475042 0.66652528 1
P P11 1 8.31894023 1.35475042 2.35046372 1
P P12 1 6.95773873 -1.35475042 5.36745272 1
P P13 1 0.93933277 -1.35475042 3.68351428 1
H H14 1 4.06018300 0.07265589 1.14110368 1
H H15 1 6.55929150 0.07265589 1.87588532 1
H H16 1 5.19809000 -0.07265589 4.89287432 1
H H17 1 2.69898150 -0.07265589 4.15809268 1
O O18 1 4.09315398 3.13245842 3.25392521 1
O O19 1 3.80391752 3.13245842 5.79704179 1
O O20 1 5.16511902 -3.13245842 2.78005279 1
O O21 1 5.45435548 -3.13245842 0.23693621 1
O O22 1 6.55687710 -1.30862358 1.61787242 1
O O23 1 4.06259740 -1.30862358 1.39911658 1
O O24 1 2.70139590 1.30862358 4.41610558 1
O O25 1 5.19567560 1.30862358 4.63486142 1
O O26 1 3.82582505 3.98798334 0.67867168 1
O O27 1 6.79364945 3.98798334 2.33831732 1
O O28 1 5.43244795 -3.98798334 5.35530632 1
O O29 1 2.46462355 -3.98798334 3.69566068 1
O O30 1 6.75489369 1.11106521 2.07822874 1
O O31 1 3.86458081 1.11106521 0.93876026 1
O O32 1 2.50337931 -1.11106521 3.95574926 1
O O33 1 5.39369219 -1.11106521 5.09521774 1
O O34 1 1.73823616 2.18411238 1.83119768 1
O O35 1 8.88123834 2.18411238 1.18579132 1
O O36 1 7.52003684 -2.18411238 4.20278032 1
O O37 1 0.37703466 -2.18411238 4.84818668 1
O O38 1 9.03518642 -0.00439303 2.43983297 1
O O39 1 1.58428808 -0.00439303 0.57715603 1
O O40 1 0.22308658 0.00439303 3.59414503 1
O O41 1 7.67398492 0.00439303 5.45682197 1
[/CIF]
| Co6H4Na2O24P6 | C2/c | 15 | monoclinic | 2/m | 3,664.718699 | false |
[CIF]
data_TmCrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32458164
_cell_length_b 4.32458164
_cell_length_c 4.32458164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrCo2
_chemical_formula_sum 'Tm1 Cr1 Co2'
_cell_volume 57.18963191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.52897050 1.52897050 1.52897050 1
Co Co1 1 4.58691150 4.58691150 4.58691150 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 3.05794100 3.05794100 3.05794100 1
[/CIF]
| Co2CrTm | Fm-3m | 225 | cubic | m-3m | 9,837.187918 | false |
[CIF]
data_Tl2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27341095
_cell_length_b 3.27341095
_cell_length_c 8.59388470
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CuSi
_chemical_formula_sum 'Tl2 Cu1 Si1'
_cell_volume 92.08535875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63670548 1.63670548 4.92138518 1
Si Si1 1 0.00000000 0.00000000 5.80214699 1
Tl Tl2 1 1.63670548 1.63670548 8.13361282 1
Tl Tl3 1 0.00000000 0.00000000 2.62756675 1
[/CIF]
| CuSiTl2 | P4mm | 99 | tetragonal | 4mm | 9,023.482182 | false |
[CIF]
data_Ca(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66211830
_cell_length_b 6.66211830
_cell_length_c 6.66211830
_cell_angle_alpha 126.04686122
_cell_angle_beta 126.04686122
_cell_angle_gamma 79.81113458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AgO2)2
_chemical_formula_sum 'Ca2 Ag4 O8'
_cell_volume 186.70100023
_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 -0.00000000 3.02211069 2.55526487 1
Ca Ca1 1 -0.00000000 -0.00000000 0.00000000 1
Ag Ag2 1 1.51105534 3.02211069 -1.27763243 1
Ag Ag3 1 1.51105534 0.00000000 3.83289730 1
Ag Ag4 1 -0.00000000 1.51105534 6.38816217 1
Ag Ag5 1 3.02211069 1.51105534 1.27763243 1
O O6 1 4.82284441 -0.92308256 2.02958556 1
O O7 1 3.94519324 1.80073372 3.08094418 1
O O8 1 2.09902813 -1.80073372 3.08094418 1
O O9 1 1.80073372 -0.92308256 5.63620904 1
O O10 1 0.92308256 1.80073372 4.58485042 1
O O11 1 2.09902813 1.22137697 -0.52567931 1
O O12 1 1.22137697 0.92308256 2.02958556 1
O O13 1 1.22137697 3.94519324 0.52567931 1
[/CIF]
| Ag4Ca2O8 | I4_1/a | 88 | tetragonal | 4/m | 5,688.885708 | false |
[CIF]
data_SiRu4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18541844
_cell_length_b 5.18541844
_cell_length_c 5.18541844
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRu4Cl
_chemical_formula_sum 'Si1 Ru4 Cl1'
_cell_volume 98.59080772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.83332227 1.83332227 1.83332227 1
Ru Ru1 1 2.74960408 2.74960408 4.58368500 1
Ru Ru2 1 2.74960408 4.58368500 2.74960408 1
Ru Ru3 1 4.58368500 2.74960408 2.74960408 1
Ru Ru4 1 4.58368500 4.58368500 4.58368500 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ClRu4Si | F-43m | 216 | cubic | -43m | 7,879.344062 | false |
[CIF]
data_MgV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53862004
_cell_length_b 4.56228687
_cell_length_c 5.16211087
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV3
_chemical_formula_sum 'Mg1 V3'
_cell_volume 59.78711835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15420263 1
V V1 1 1.26931002 0.00000000 2.72805057 1
V V2 1 1.26931002 2.28114344 4.01967534 1
V V3 1 0.00000000 2.28114344 1.70158960 1
[/CIF]
| MgV3 | Pmm2 | 25 | orthorhombic | mm2 | 4,919.629223 | false |
[CIF]
data_Eu2VB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98106753
_cell_length_b 4.98106753
_cell_length_c 4.98106753
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2VB
_chemical_formula_sum 'Eu2 V1 B1'
_cell_volume 87.38809904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 1 5.28321995 5.28321995 5.28321995 1
Eu Eu2 1 1.76107332 1.76107332 1.76107332 1
V V3 1 3.52214663 3.52214663 3.52214663 1
[/CIF]
| BEu2V | Fm-3m | 225 | cubic | m-3m | 6,948.620725 | false |
[CIF]
data_Sc2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92480782
_cell_length_b 5.92480782
_cell_length_c 9.93986666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Pb
_chemical_formula_sum 'Sc8 Pb4'
_cell_volume 302.17583189
_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
Pb Pb0 1 2.96240391 1.71034470 5.63922332 1
Pb Pb1 1 0.00000000 3.42068939 0.66928999 1
Pb Pb2 1 0.00000000 3.42068939 4.30064334 1
Pb Pb3 1 2.96240391 1.71034470 9.27057667 1
Sc Sc4 1 0.00000000 0.00000000 4.96993333 1
Sc Sc5 1 0.00000000 0.00000000 0.00000000 1
Sc Sc6 1 1.47293131 4.27108668 7.45490000 1
Sc Sc7 1 1.48947260 0.85994741 2.48496667 1
Sc Sc8 1 -1.47293131 4.27108668 7.45490000 1
Sc Sc9 1 0.00000000 1.71989482 7.45490000 1
Sc Sc10 1 2.96240391 3.41113927 2.48496667 1
Sc Sc11 1 4.43533522 0.85994741 2.48496667 1
[/CIF]
| Pb4Sc8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 6,530.843816 | false |
[CIF]
data_Ca2ZrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48106704
_cell_length_b 3.48106704
_cell_length_c 9.62930968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZrTl
_chemical_formula_sum 'Ca2 Zr1 Tl1'
_cell_volume 116.68631562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.74053352 1.74053352 2.51004182 1
Ca Ca1 1 1.74053352 1.74053352 7.11926786 1
Tl Tl2 1 0.00000000 0.00000000 4.81465484 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ca2TlZr | P4/mmm | 123 | tetragonal | 4/mmm | 5,347.44714 | false |
[CIF]
data_Tl4RePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23408210
_cell_length_b 6.23408210
_cell_length_c 6.23408210
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4RePb
_chemical_formula_sum 'Tl4 Re1 Pb1'
_cell_volume 171.31782625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.61224260 6.61224260 6.61224259 1
Re Re1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 5.51510119 5.51510119 3.30122227 1
Tl Tl3 1 5.51510119 3.30122227 5.51510119 1
Tl Tl4 1 3.30122227 5.51510119 5.51510119 1
Tl Tl5 1 3.30122227 3.30122227 3.30122227 1
[/CIF]
| PbReTl4 | F-43m | 216 | cubic | -43m | 11,737.327944 | false |
[CIF]
data_NaCa3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83112879
_cell_length_b 5.83112879
_cell_length_c 5.83112879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCa3S
_chemical_formula_sum 'Na1 Ca3 S1'
_cell_volume 198.27040828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 2.91556440 0.00000000 1
Ca Ca2 1 0.00000000 0.00000000 2.91556440 1
Ca Ca3 1 2.91556440 0.00000000 0.00000000 1
S S4 1 2.91556440 2.91556440 2.91556440 1
[/CIF]
| Ca3NaS | Pm-3m | 221 | cubic | m-3m | 1,468.065012 | false |
[CIF]
data_LaCdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02080546
_cell_length_b 5.02080546
_cell_length_c 3.52899672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdAg
_chemical_formula_sum 'La1 Cd1 Ag1'
_cell_volume 77.04219991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.00000000 2.89876339 0.00000000 1
La La2 1 2.51040273 1.44938169 1.76449836 1
[/CIF]
| AgCdLa | P-6m2 | 187 | hexagonal | -6m2 | 7,741.733461 | false |
[CIF]
data_Li3Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36355995
_cell_length_b 5.76603972
_cell_length_c 9.41967074
_cell_angle_alpha 73.43394059
_cell_angle_beta 89.13972985
_cell_angle_gamma 63.13603991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn5OF11
_chemical_formula_sum 'Li3 Mn5 O1 F11'
_cell_volume 246.87494941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.75031204 1.68989597 4.49039816 1
Li Li1 1 2.69065407 4.88947706 6.64494637 1
Li Li2 1 5.28580687 3.71118308 1.97910656 1
Mn Mn3 1 5.35820244 6.97129890 7.60618484 1
Mn Mn4 1 0.10337618 0.04240721 0.00769162 1
Mn Mn5 1 2.68522177 5.74146139 3.22200181 1
Mn Mn6 1 5.37163801 3.82999634 5.27657089 1
Mn Mn7 1 2.82709460 2.36778903 0.93978532 1
O O8 1 4.18677257 3.80080943 0.39323786 1
F F9 1 3.56840095 2.85123241 5.82423546 1
F F10 1 4.49910404 5.60974504 6.19386487 1
F F11 1 7.13651860 4.30638075 1.86706536 1
F F12 1 3.69783635 3.78465729 8.52225577 1
F F13 1 0.95238424 2.33104047 4.13539191 1
F F14 1 0.88314370 1.55141761 1.36193305 1
F F15 1 1.91754878 6.15593141 7.97843424 1
F F16 1 7.02806689 5.20962229 4.97663412 1
F F17 1 3.74476378 1.88948978 2.80402990 1
F F18 1 1.15086872 3.45699745 7.07727005 1
F F19 1 4.53089841 4.71850573 3.48537664 1
[/CIF]
| F11Li3Mn5O | P1 | 1 | triclinic | 1 | 3,500.972389 | false |
[CIF]
data_TaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88089072
_cell_length_b 4.88089072
_cell_length_c 4.88089072
_cell_angle_alpha 132.73778309
_cell_angle_beta 132.73778309
_cell_angle_gamma 69.06624518
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPd3
_chemical_formula_sum 'Ta1 Pd3'
_cell_volume 61.56508854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Pd Pd1 1 0.00000000 1.95648800 2.01043550 1
Pd Pd2 1 1.95648800 -0.00000000 2.01043550 1
Ta Ta3 1 0.00000000 -0.00000000 4.02087100 1
[/CIF]
| Pd3Ta | I4/mmm | 139 | tetragonal | 4/mmm | 13,491.651613 | false |
[CIF]
data_ZrTi2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02843952
_cell_length_b 3.02843952
_cell_length_c 8.20265980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2Cl
_chemical_formula_sum 'Zr1 Ti2 Cl1'
_cell_volume 75.23025081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 1.51421976 1.51421976 1.90688578 1
Ti Ti2 1 1.51421976 1.51421976 6.29577402 1
Zr Zr3 1 0.00000000 0.00000000 4.10132990 1
[/CIF]
| ClTi2Zr | P4/mmm | 123 | tetragonal | 4/mmm | 4,909.224021 | false |
[CIF]
data_BiOsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46723618
_cell_length_b 6.46723618
_cell_length_c 6.46723618
_cell_angle_alpha 152.40015961
_cell_angle_beta 152.40015961
_cell_angle_gamma 39.42922273
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOsPt
_chemical_formula_sum 'Bi1 Os1 Pt1'
_cell_volume 57.95313092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12.04538835 1
Os Os1 1 -0.00000000 0.00000000 3.91162028 1
Pt Pt2 1 0.00000000 0.00000000 8.39561625 1
[/CIF]
| BiOsPt | I4mm | 107 | tetragonal | 4mm | 17,028.399545 | false |
[CIF]
data_ScGa2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48672494
_cell_length_b 4.48672494
_cell_length_c 4.48672494
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa2Cu
_chemical_formula_sum 'Sc1 Ga2 Cu1'
_cell_volume 63.86653281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.17259363 3.17259363 3.17259363 1
Ga Ga1 1 1.58629682 1.58629682 1.58629682 1
Ga Ga2 1 4.75889045 4.75889045 4.75889045 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuGa2Sc | Fm-3m | 225 | cubic | m-3m | 6,446.681481 | false |
[CIF]
data_NaScGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43373110
_cell_length_b 5.43373110
_cell_length_c 5.43373110
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaScGa4
_chemical_formula_sum 'Na1 Sc1 Ga4'
_cell_volume 113.44345132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.88372414 2.88372414 4.80073208 1
Ga Ga1 1 2.88372414 4.80073208 2.88372414 1
Ga Ga2 1 4.80073208 2.88372414 2.88372414 1
Ga Ga3 1 4.80073208 4.80073208 4.80073208 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
Sc Sc5 1 1.92111406 1.92111406 1.92111406 1
[/CIF]
| Ga4NaSc | F-43m | 216 | cubic | -43m | 5,076.868809 | false |
[CIF]
data_TaMnFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08922764
_cell_length_b 4.07702193
_cell_length_c 4.10491386
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnFe2
_chemical_formula_sum 'Ta1 Mn1 Fe2'
_cell_volume 51.70076955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.54461382 0.00000000 2.05245693 1
Fe Fe1 1 0.00000000 2.03851096 2.05245693 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 1.54461382 2.03851096 0.00000000 1
[/CIF]
| Fe2MnTa | Pmmm | 47 | orthorhombic | mmm | 11,163.536 | false |
[CIF]
data_Ta3VO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64720453
_cell_length_b 4.64720453
_cell_length_c 4.64720453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3VO
_chemical_formula_sum 'Ta3 V1 O1'
_cell_volume 100.36339884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.32360226 2.32360226 2.32360226 1
O O1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 2.32360226 0.00000000 2.32360226 1
Ta Ta3 1 2.32360226 2.32360226 0.00000000 1
Ta Ta4 1 0.00000000 2.32360226 2.32360226 1
[/CIF]
| OTa3V | Pm-3m | 221 | cubic | m-3m | 10,089.047029 | false |
[CIF]
data_CaLaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23900847
_cell_length_b 5.23900847
_cell_length_c 3.80940333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaGa2
_chemical_formula_sum 'Ca1 La1 Ga2'
_cell_volume 104.55749222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 2.61950424 1.90470166 1
Ga Ga2 1 2.61950424 0.00000000 1.90470166 1
La La3 1 2.61950424 2.61950424 0.00000000 1
[/CIF]
| CaGa2La | P4/mmm | 123 | tetragonal | 4/mmm | 5,057.165811 | false |
[CIF]
data_LaAlZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79378530
_cell_length_b 4.79378530
_cell_length_c 4.79378530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlZnOs
_chemical_formula_sum 'La1 Al1 Zn1 Os1'
_cell_volume 77.89700119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 1.69485905 1.69485905 1.69485905 1
Os Os2 1 3.38971809 3.38971809 3.38971809 1
Zn Zn3 1 5.08457714 5.08457714 5.08457714 1
[/CIF]
| AlLaOsZn | F-43m | 216 | cubic | -43m | 8,985.098766 | false |
[CIF]
data_BeTcPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54139471
_cell_length_b 3.53831401
_cell_length_c 6.26263977
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.24227316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTcPb2
_chemical_formula_sum 'Be1 Tc1 Pb2'
_cell_volume 77.45567192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.32193792 1.76915701 1.52682433 1
Pb Pb2 1 1.21361760 1.76915701 4.65451406 1
Tc Tc3 1 -0.50291959 0.00000000 3.09066920 1
[/CIF]
| BePb2Tc | P2/m | 10 | monoclinic | 2/m | 11,197.760694 | false |
[CIF]
data_KTbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43424400
_cell_length_b 4.43424400
_cell_length_c 4.43424400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTbO3
_chemical_formula_sum 'K1 Tb1 O3'
_cell_volume 87.18841068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 2.21712200 2.21712200 0.00000000 1
O O2 1 2.21712200 0.00000000 2.21712200 1
O O3 1 0.00000000 2.21712200 2.21712200 1
Tb Tb4 1 2.21712200 2.21712200 2.21712200 1
[/CIF]
| KO3Tb | Pm-3m | 221 | cubic | m-3m | 4,685.587109 | false |
[CIF]
data_ZnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10916150
_cell_length_b 6.10916150
_cell_length_c 14.80862623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGe2
_chemical_formula_sum 'Zn8 Ge16'
_cell_volume 478.63958732
_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
Ge Ge0 1 -0.00000000 3.52712604 9.39120812 1
Ge Ge1 1 3.05458075 1.76356302 5.41741811 1
Ge Ge2 1 3.05458075 1.76356302 1.98689500 1
Ge Ge3 1 -0.00000000 3.52712604 12.82173123 1
Ge Ge4 1 1.52729037 2.64534453 7.40431312 1
Ge Ge5 1 3.05458075 0.00000000 7.40431312 1
Ge Ge6 1 -1.52729037 2.64534453 7.40431312 1
Ge Ge7 1 1.52729037 2.64534453 0.00000000 1
Ge Ge8 1 3.05458075 0.00000000 0.00000000 1
Ge Ge9 1 -1.52729037 2.64534453 0.00000000 1
Ge Ge10 1 -1.72845570 4.52505040 11.10646967 1
Ge Ge11 1 0.00000000 1.53127731 11.10646967 1
Ge Ge12 1 1.72845570 4.52505040 11.10646967 1
Ge Ge13 1 4.78303645 0.76563865 3.70215656 1
Ge Ge14 1 3.05458075 3.75941175 3.70215656 1
Ge Ge15 1 1.32612505 0.76563865 3.70215656 1
Zn Zn16 1 0.00000000 0.00000000 8.64694537 1
Zn Zn17 1 0.00000000 0.00000000 6.16168086 1
Zn Zn18 1 0.00000000 0.00000000 1.24263225 1
Zn Zn19 1 0.00000000 0.00000000 13.56599398 1
Zn Zn20 1 -0.00000000 3.52712604 5.04935045 1
Zn Zn21 1 3.05458075 1.76356302 9.75927578 1
Zn Zn22 1 3.05458075 1.76356302 12.45366356 1
Zn Zn23 1 -0.00000000 3.52712604 2.35496267 1
[/CIF]
| Ge16Zn8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 5,846.723407 | false |
[CIF]
data_GaFeSnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99294441
_cell_length_b 4.99294441
_cell_length_c 4.99294441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeSnBi
_chemical_formula_sum 'Ga1 Fe1 Sn1 Bi1'
_cell_volume 88.01469622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 1.76527243 1.76527242 1.76527242 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 3.53054485 3.53054485 3.53054485 1
Sn Sn3 1 5.29581728 5.29581728 5.29581728 1
[/CIF]
| BiFeGaSn | F-43m | 216 | cubic | -43m | 8,551.450074 | false |
[CIF]
data_SrMgScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48167088
_cell_length_b 5.48167088
_cell_length_c 5.48167088
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMgScBi
_chemical_formula_sum 'Sr1 Mg1 Sc1 Bi1'
_cell_volume 116.47262739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.87612665 3.87612665 3.87612665 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 5.81418998 5.81418998 5.81418998 1
Sr Sr3 1 1.93806332 1.93806333 1.93806332 1
[/CIF]
| BiMgScSr | F-43m | 216 | cubic | -43m | 5,216.0496 | false |
[CIF]
data_CdCo2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47097903
_cell_length_b 4.47097903
_cell_length_c 5.35851613
_cell_angle_alpha 101.60336985
_cell_angle_beta 101.60336985
_cell_angle_gamma 42.26328435
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCo2Bi
_chemical_formula_sum 'Cd1 Co2 Bi1'
_cell_volume 70.34407099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.59258148 -0.00000000 2.61622531 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 5.97229916 0.00000000 1.28770808 1
Co Co3 1 1.21286380 -0.00000000 3.94474253 1
[/CIF]
| BiCdCo2 | C2/m | 12 | monoclinic | 2/m | 10,369.1002 | false |
[CIF]
data_Cd2CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96589784
_cell_length_b 2.96589784
_cell_length_c 8.29864129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.31965191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2CuSi
_chemical_formula_sum 'Cd2 Cu1 Si1'
_cell_volume 72.98005136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 2.07291623 0.00000000 0.12557994 1
Cd Cd1 1 0.00000000 0.00000000 5.91178235 1
Cu Cu2 1 2.07291623 0.00000000 3.91032376 1
Si Si3 1 0.00000000 0.00000000 2.50027597 1
[/CIF]
| Cd2CuSi | Cmm2 | 35 | orthorhombic | mm2 | 7,200.370372 | false |
[CIF]
data_BaTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18843128
_cell_length_b 5.18843128
_cell_length_c 4.26739936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTlAu2
_chemical_formula_sum 'Ba1 Tl1 Au2'
_cell_volume 114.87761900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.59421564 0.00000000 2.13369968 1
Au Au1 1 0.00000000 2.59421564 2.13369968 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 2.59421564 2.59421564 0.00000000 1
[/CIF]
| Au2BaTl | P4/mmm | 123 | tetragonal | 4/mmm | 10,633.617571 | false |
[CIF]
data_LaPBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55583090
_cell_length_b 4.55583090
_cell_length_c 6.25093931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPBr
_chemical_formula_sum 'La1 P1 Br1'
_cell_volume 112.35983818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 2.63031021 0.50564986 1
La La1 1 2.27791543 1.31515511 2.29109465 1
P P2 1 0.00000000 0.00000000 3.45419480 1
[/CIF]
| BrLaP | P3m1 | 156 | trigonal | 3m | 3,691.486401 | false |
[CIF]
data_TaAlPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96941239
_cell_length_b 5.96941239
_cell_length_c 5.47472307
_cell_angle_alpha 105.52572531
_cell_angle_beta 105.52572531
_cell_angle_gamma 29.67556364
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlPb2
_chemical_formula_sum 'Ta1 Al1 Pb2'
_cell_volume 92.80789054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.70376311 0.00000000 1.15784799 1
Pb Pb1 1 0.17814743 0.00000000 0.30807546 1
Pb Pb2 1 1.56325026 -0.00000000 3.64807831 1
Ta Ta3 1 4.59195852 0.00000000 2.77696949 1
[/CIF]
| AlPb2Ta | Cm | 8 | monoclinic | m | 11,134.854007 | false |
[CIF]
data_GaSi2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81189438
_cell_length_b 3.25243868
_cell_length_c 6.42011998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSi2B
_chemical_formula_sum 'Ga1 Si2 B1'
_cell_volume 58.71529745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 2.03056062 1
Ga Ga1 1 1.40594719 1.62621934 5.01065198 1
Si Si2 1 0.00000000 0.00000000 0.02785921 1
Si Si3 1 1.40594719 1.62621934 2.56110816 1
[/CIF]
| BGaSi2 | Pmm2 | 25 | orthorhombic | mm2 | 3,866.181437 | false |
[CIF]
data_SrSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78876481
_cell_length_b 4.78876481
_cell_length_c 4.78876481
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiRh
_chemical_formula_sum 'Sr1 Si1 Rh1'
_cell_volume 77.65251502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.38616807 3.38616807 3.38616807 1
Si Si1 1 -0.00000000 -0.00000000 -0.00000000 1
Sr Sr2 1 1.69308404 1.69308404 1.69308404 1
[/CIF]
| RhSiSr | F-43m | 216 | cubic | -43m | 4,674.827413 | false |
[CIF]
data_Na2CrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14315206
_cell_length_b 5.14315206
_cell_length_c 5.14315206
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrCd
_chemical_formula_sum 'Na2 Cr1 Cd1'
_cell_volume 96.19956247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.45513655 5.45513655 5.45513655 1
Cr Cr1 1 3.63675770 3.63675770 3.63675770 1
Na Na2 1 1.81837885 1.81837885 1.81837885 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCrNa2 | F-43m | 216 | cubic | -43m | 3,631.667885 | false |
[CIF]
data_MgNp2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25363949
_cell_length_b 5.25363949
_cell_length_c 5.25363949
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNp2Sn
_chemical_formula_sum 'Mg1 Np2 Sn1'
_cell_volume 102.53350542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Np Np1 1 5.57232616 5.57232616 5.57232616 1
Np Np2 1 1.85744205 1.85744205 1.85744205 1
Sn Sn3 1 3.71488411 3.71488411 3.71488411 1
[/CIF]
| MgNp2Sn | Fm-3m | 225 | cubic | m-3m | 9,992.611761 | false |
[CIF]
data_IrRuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79064811
_cell_length_b 4.79064811
_cell_length_c 4.79064811
_cell_angle_alpha 131.92930349
_cell_angle_beta 131.92930349
_cell_angle_gamma 70.34070728
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRuPt2
_chemical_formula_sum 'Ir1 Ru1 Pt2'
_cell_volume 59.63888243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.91608200 1
Pt Pt1 1 1.95123179 0.00000000 1.95804100 1
Pt Pt2 1 -0.00000000 1.95123180 1.95804100 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrPt2Ru | I4/mmm | 139 | tetragonal | 4/mmm | 19,029.604153 | false |
[CIF]
data_Hf2MoAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73675432
_cell_length_b 4.73675432
_cell_length_c 4.73675432
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MoAu
_chemical_formula_sum 'Hf2 Mo1 Au1'
_cell_volume 75.14975717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 3.34939110 3.34939110 3.34939110 1
Hf Hf1 1 1.67469555 1.67469555 1.67469555 1
Hf Hf2 1 5.02408665 5.02408665 5.02408665 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuHf2Mo | Fm-3m | 225 | cubic | m-3m | 14,360.595271 | false |
[CIF]
data_YRu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17829197
_cell_length_b 5.17829197
_cell_length_c 5.17829197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YRu5
_chemical_formula_sum 'Y1 Ru5'
_cell_volume 98.18487797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.57342420 2.74978654 2.74978654 1
Ru Ru1 1 1.83080269 1.83080269 1.83080269 1
Ru Ru2 1 2.74978654 4.57342420 2.74978654 1
Ru Ru3 1 2.74978654 2.74978654 4.57342420 1
Ru Ru4 1 4.57342420 4.57342420 4.57342420 1
Y Y5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ru5Y | F-43m | 216 | cubic | -43m | 10,050.275306 | false |
[CIF]
data_TiIr3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39899147
_cell_length_b 4.39899147
_cell_length_c 4.39899147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIr3S
_chemical_formula_sum 'Ti1 Ir3 S1'
_cell_volume 85.12543800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 0.00000000 2.19949573 0.00000000 1
Ir Ir2 1 0.00000000 0.00000000 2.19949573 1
Ir Ir3 1 2.19949573 0.00000000 0.00000000 1
Ti Ti4 1 2.19949573 2.19949573 2.19949573 1
[/CIF]
| Ir3STi | Pm-3m | 221 | cubic | m-3m | 12,807.942579 | false |
[CIF]
data_KScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62490810
_cell_length_b 3.62490810
_cell_length_c 7.55008643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KScNi
_chemical_formula_sum 'K1 Sc1 Ni1'
_cell_volume 85.91649591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37595293 1
Ni Ni1 1 1.81245405 1.04642083 2.90136428 1
Sc Sc2 1 0.00000000 2.09284167 4.27276922 1
[/CIF]
| KNiSc | P3m1 | 156 | trigonal | 3m | 2,758.93452 | false |
[CIF]
data_YOsPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18745348
_cell_length_b 5.18745348
_cell_length_c 5.64042496
_cell_angle_alpha 104.61867576
_cell_angle_beta 104.61867576
_cell_angle_gamma 40.11360818
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOsPb2
_chemical_formula_sum 'Y1 Os1 Pb2'
_cell_volume 94.19802656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.11511752 0.00000000 2.71651235 1
Pb Pb1 1 7.06577593 0.00000000 1.54264391 1
Pb Pb2 1 1.16445910 0.00000000 3.89038080 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsPb2Y | C2/m | 12 | monoclinic | 2/m | 12,225.769638 | false |
[CIF]
data_Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72127515
_cell_length_b 2.72127515
_cell_length_c 2.72127515
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd
_chemical_formula_sum Pd1
_cell_volume 15.51298871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
[/CIF]
| Pd | Im-3m | 229 | cubic | m-3m | 11,391.394063 | false |
[CIF]
data_Tl2AsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01272021
_cell_length_b 5.01272021
_cell_length_c 5.01272021
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2AsW
_chemical_formula_sum 'Tl2 As1 W1'
_cell_volume 89.06465610
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 3.54452845 3.54452845 3.54452845 1
Tl Tl2 1 5.31679268 5.31679268 5.31679268 1
W W3 1 1.77226423 1.77226423 1.77226423 1
[/CIF]
| AsTl2W | F-43m | 216 | cubic | -43m | 12,445.527808 | false |
[CIF]
data_P5Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63630580
_cell_length_b 4.63630580
_cell_length_c 4.78790032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P5Os
_chemical_formula_sum 'P5 Os1'
_cell_volume 89.12917325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 3.34958694 0.00000000 2.39395016 1
P P2 1 0.64335943 1.11433122 2.39395016 1
P P3 1 -1.67479347 2.90082738 2.39395016 1
P P4 1 2.31815290 1.33838620 0.00000000 1
P P5 1 0.00000000 2.67677240 0.00000000 1
[/CIF]
| OsP5 | P-62m | 189 | hexagonal | -6m2 | 6,429.433089 | false |
[CIF]
data_FeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67470556
_cell_length_b 4.67470556
_cell_length_c 4.67470556
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSe3
_chemical_formula_sum 'Fe1 Se3'
_cell_volume 72.23501822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 1.65275800 1.65275800 1.65275800 1
Se Se2 1 3.30551600 3.30551600 3.30551600 1
Se Se3 1 4.95827400 4.95827400 4.95827400 1
[/CIF]
| FeSe3 | Fm-3m | 225 | cubic | m-3m | 6,729.164196 | false |
[CIF]
data_SbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30048460
_cell_length_b 4.30048460
_cell_length_c 4.30048460
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOs2
_chemical_formula_sum 'Sb1 Os2'
_cell_volume 56.23894839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.56135273 4.56135273 4.56135273 1
Os Os1 1 1.52045091 1.52045091 1.52045091 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Os2Sb | Fm-3m | 225 | cubic | m-3m | 14,828.796659 | false |
[CIF]
data_AlTl2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29004452
_cell_length_b 5.29004452
_cell_length_c 3.55810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2Ga
_chemical_formula_sum 'Al1 Tl2 Ga1'
_cell_volume 99.57212604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.64502226 2.64502226 0.00000000 1
Tl Tl2 1 2.64502226 0.00000000 1.77905400 1
Tl Tl3 1 0.00000000 2.64502226 1.77905400 1
[/CIF]
| AlGaTl2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,429.61385 | false |
[CIF]
data_TaMoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45335808
_cell_length_b 4.45335808
_cell_length_c 4.45335808
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoRu2
_chemical_formula_sum 'Ta1 Mo1 Ru2'
_cell_volume 62.45221605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 4.72349955 4.72349955 4.72349955 1
Ru Ru2 1 1.57449985 1.57449985 1.57449985 1
Ta Ta3 1 3.14899970 3.14899970 3.14899970 1
[/CIF]
| MoRu2Ta | Fm-3m | 225 | cubic | m-3m | 12,737.381791 | false |
[CIF]
data_KBaTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66423323
_cell_length_b 3.66291774
_cell_length_c 10.24172412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29097564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaTi2
_chemical_formula_sum 'K1 Ba1 Ti2'
_cell_volume 137.46044557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02935707 1.83145887 4.32680298 1
K K1 1 1.75500520 0.00000000 8.29143510 1
Ti Ti2 1 3.64591583 1.83145887 0.94804339 1
Ti Ti3 1 1.82017006 0.00000000 1.79610661 1
[/CIF]
| BaKTi2 | Pm | 6 | monoclinic | m | 3,287.717773 | false |
[CIF]
data_LaNiSnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41491437
_cell_length_b 4.41491437
_cell_length_c 8.64997114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiSnH2
_chemical_formula_sum 'La2 Ni2 Sn2 H4'
_cell_volume 146.01244062
_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
H H0 1 0.00000000 2.54895200 0.55020659 1
H H1 1 -0.00000000 2.54895200 3.77477898 1
H H2 1 2.20745719 1.27447600 4.87519216 1
H H3 1 2.20745719 1.27447600 8.09976455 1
La La4 1 0.00000000 0.00000000 0.00000000 1
La La5 1 0.00000000 0.00000000 4.32498557 1
Ni Ni6 1 0.00000000 2.54895200 2.16249278 1
Ni Ni7 1 2.20745719 1.27447600 6.48747836 1
Sn Sn8 1 2.20745719 1.27447600 2.16249278 1
Sn Sn9 1 0.00000000 2.54895200 6.48747836 1
[/CIF]
| H4La2Ni2Sn2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 7,240.38305 | false |
[CIF]
data_Hf2CrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68387425
_cell_length_b 5.68387425
_cell_length_c 5.68387425
_cell_angle_alpha 146.14423777
_cell_angle_beta 129.94334256
_cell_angle_gamma 61.80509098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CrIn
_chemical_formula_sum 'Hf2 Cr1 In1'
_cell_volume 77.63431072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.27253929 1
Hf Hf1 1 -0.00000000 2.40465574 0.31034547 1
Hf Hf2 1 0.00000000 0.00000000 2.44192308 1
In In3 1 0.00000000 2.40465574 4.60620217 1
[/CIF]
| CrHf2In | Imm2 | 44 | orthorhombic | mm2 | 11,204.02421 | false |
[CIF]
data_NiGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98770754
_cell_length_b 3.98770754
_cell_length_c 3.98770754
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiGeIr
_chemical_formula_sum 'Ni1 Ge1 Ir1'
_cell_volume 44.83889478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 1.40986752 1.40986752 1.40986752 1
Ir Ir1 1 2.81973504 2.81973504 2.81973504 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GeIrNi | F-43m | 216 | cubic | -43m | 11,982.188273 | false |
[CIF]
data_LaNbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78753793
_cell_length_b 5.78753793
_cell_length_c 5.78753793
_cell_angle_alpha 45.88342878
_cell_angle_beta 45.88342878
_cell_angle_gamma 45.88342878
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNbPt2
_chemical_formula_sum 'La1 Nb1 Pt2'
_cell_volume 91.11407303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.75223519 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 -0.00000000 -0.00000000 4.54246159 1
Pt Pt3 1 0.00000000 0.00000000 10.96200880 1
[/CIF]
| LaNbPt2 | R-3m | 166 | trigonal | -3m | 11,313.703081 | false |
[CIF]
data_Ba2MgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63082649
_cell_length_b 5.63082649
_cell_length_c 5.63082649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgRu
_chemical_formula_sum 'Ba2 Mg1 Ru1'
_cell_volume 126.24129374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.97239339 5.97239339 5.97239339 1
Ba Ba1 1 1.99079780 1.99079780 1.99079780 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 3.98159559 3.98159559 3.98159559 1
[/CIF]
| Ba2MgRu | Fm-3m | 225 | cubic | m-3m | 5,262.003275 | false |
[CIF]
data_YNbBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13600867
_cell_length_b 5.13600867
_cell_length_c 3.80867637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNbBi2
_chemical_formula_sum 'Y1 Nb1 Bi2'
_cell_volume 100.46749359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.56800433 1.90433819 1
Bi Bi1 1 2.56800433 0.00000000 1.90433819 1
Nb Nb2 1 2.56800433 2.56800433 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Bi2NbY | P4/mmm | 123 | tetragonal | 4/mmm | 9,913.122263 | false |
[CIF]
data_Ca2TeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82303527
_cell_length_b 6.82303527
_cell_length_c 6.82303527
_cell_angle_alpha 150.44355184
_cell_angle_beta 138.99061991
_cell_angle_gamma 51.35653390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TeIr
_chemical_formula_sum 'Ca2 Te1 Ir1'
_cell_volume 102.31230187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.39000045 6.10826474 1
Ca Ca1 1 -0.00000000 0.00000000 8.61524627 1
Ir Ir2 1 1.74040815 0.00000000 6.03496933 1
Te Te3 1 -0.00000000 -0.00000000 3.83832832 1
[/CIF]
| Ca2IrTe | Imm2 | 44 | orthorhombic | mm2 | 6,491.604324 | false |
[CIF]
data_YSc2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94986394
_cell_length_b 4.94986394
_cell_length_c 4.94986394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSc2Si
_chemical_formula_sum 'Y1 Sc2 Si1'
_cell_volume 85.75605360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.25012354 5.25012354 5.25012354 1
Sc Sc1 1 1.75004118 1.75004118 1.75004118 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 3.50008236 3.50008236 3.50008236 1
[/CIF]
| Sc2SiY | Fm-3m | 225 | cubic | m-3m | 4,006.373766 | false |
[CIF]
data_LiNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42751200
_cell_length_b 4.42751200
_cell_length_c 4.93892417
_cell_angle_alpha 99.14332693
_cell_angle_beta 99.14332693
_cell_angle_gamma 37.73839758
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbRu2
_chemical_formula_sum 'Li1 Nb1 Ru2'
_cell_volume 58.41605417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 3.77487952 -0.00000000 2.43439334 1
Ru Ru2 1 1.45287478 0.00000000 3.73328076 1
Ru Ru3 1 6.09688427 -0.00000000 1.13550593 1
[/CIF]
| LiNbRu2 | C2/m | 12 | monoclinic | 2/m | 8,584.315549 | false |
[CIF]
data_Li2HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20910502
_cell_length_b 5.20910502
_cell_length_c 5.58618581
_cell_angle_alpha 97.09377610
_cell_angle_beta 97.09377610
_cell_angle_gamma 32.07891123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HfCd
_chemical_formula_sum 'Li2 Hf1 Cd1'
_cell_volume 79.83471525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.69744777 0.00000000 2.78209973 1
Hf Hf1 1 7.37521577 0.00000000 1.47415652 1
Li Li2 1 9.26342589 0.00000000 5.38117971 1
Li Li3 1 1.90102281 0.00000000 4.21225561 1
[/CIF]
| CdHfLi2 | Cm | 8 | monoclinic | m | 6,339.398553 | false |
[CIF]
data_Y2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81109391
_cell_length_b 5.81109391
_cell_length_c 5.81109391
_cell_angle_alpha 138.89780598
_cell_angle_beta 138.89780598
_cell_angle_gamma 59.53071180
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2PdRu
_chemical_formula_sum 'Y2 Pd1 Ru1'
_cell_volume 83.96647144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.03994138 -0.00000000 2.52220592 1
Ru Ru1 1 0.00000000 0.00000000 5.04441184 1
Y Y2 1 0.00000000 2.03994138 2.52220592 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PdRuY2 | I-4m2 | 119 | tetragonal | -42m | 7,619.809601 | false |
[CIF]
data_KCuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01846925
_cell_length_b 5.01846925
_cell_length_c 3.48584402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl2
_chemical_formula_sum 'K1 Cu1 Cl2'
_cell_volume 87.79109881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.50923462 1.74292201 1
Cl Cl1 1 2.50923462 0.00000000 1.74292201 1
Cu Cu2 1 2.50923462 2.50923462 0.00000000 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cl2CuK | P4/mmm | 123 | tetragonal | 4/mmm | 3,282.645474 | false |
[CIF]
data_La2TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64503109
_cell_length_b 4.64503109
_cell_length_c 6.54714869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TePb
_chemical_formula_sum 'La2 Te1 Pb1'
_cell_volume 141.26333481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.32251554 2.32251554 0.00000000 1
La La1 1 0.00000000 0.00000000 3.27357435 1
Pb Pb2 1 2.32251554 2.32251554 3.27357435 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| La2PbTe | P4/mmm | 123 | tetragonal | 4/mmm | 7,201.207811 | false |
[CIF]
data_GeMoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85048519
_cell_length_b 4.85048519
_cell_length_c 4.85048519
_cell_angle_alpha 137.19362968
_cell_angle_beta 129.82494166
_cell_angle_gamma 68.03140052
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeMoRh2
_chemical_formula_sum 'Ge1 Mo1 Rh2'
_cell_volume 58.54442069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 4.02049107 1
Rh Rh2 1 -0.00000000 2.05661692 2.12100950 1
Rh Rh3 1 1.77008049 -0.00000000 1.89948157 1
[/CIF]
| GeMoRh2 | Immm | 71 | orthorhombic | mmm | 10,619.69843 | false |
[CIF]
data_Ca3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11539403
_cell_length_b 5.11539403
_cell_length_c 4.46227167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.49216463
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pd
_chemical_formula_sum 'Ca3 Pd1'
_cell_volume 114.00105438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 1.60105898 -1.99459875 2.23113584 1
Ca Ca2 1 1.60105898 1.99459875 2.23113584 1
Pd Pd3 1 3.20211797 0.00000000 0.00000000 1
[/CIF]
| Ca3Pd | Cmmm | 65 | orthorhombic | mmm | 3,301.441584 | false |
[CIF]
data_SrSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54659801
_cell_length_b 4.54659801
_cell_length_c 4.62469474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSbPd
_chemical_formula_sum 'Sr1 Sb1 Pd1'
_cell_volume 82.79170365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.27329903 1.31248978 2.31234737 1
Sb Sb1 1 0.00000002 2.62497957 2.31234737 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PdSbSr | P-6m2 | 187 | hexagonal | -6m2 | 6,333.946685 | false |
[CIF]
data_TaCr2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19583102
_cell_length_b 3.19583102
_cell_length_c 5.53188512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCr2Ga
_chemical_formula_sum 'Ta1 Cr2 Ga1'
_cell_volume 56.49900094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.59791551 1.59791551 4.31036761 1
Cr Cr1 1 1.59791551 1.59791551 1.22151751 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.00000000 0.00000000 2.76594256 1
[/CIF]
| Cr2GaTa | P4/mmm | 123 | tetragonal | 4/mmm | 10,423.757767 | false |
[CIF]
data_NaCo2H3(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41121095
_cell_length_b 7.41121095
_cell_length_c 8.71042733
_cell_angle_alpha 102.38193137
_cell_angle_beta 102.38193137
_cell_angle_gamma 48.95344493
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo2H3(SeO5)2
_chemical_formula_sum 'Na1 Co2 H3 Se2 O10'
_cell_volume 350.66293709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.05283837 0.00000000 4.01351697 1
Co Co1 1 10.00820735 1.24536520 0.57660054 1
Co Co2 1 10.00820735 -1.24536520 0.57660054 1
H H3 1 0.21101331 -0.00000000 0.31196905 1
H H4 1 7.80143108 -0.00000000 0.77393347 1
H H5 1 11.20173062 -0.00000000 8.17255121 1
Se Se6 1 0.18060683 0.00000000 6.22127383 1
Se Se7 1 11.30538469 -0.00000000 2.74545121 1
O O8 1 8.64125402 0.00000000 1.27277243 1
O O9 1 3.96305619 0.00000000 0.25351665 1
O O10 1 8.78973895 -0.00000000 8.03644727 1
O O11 1 5.51044990 1.70012991 2.57855077 1
O O12 1 6.16494429 1.73064285 5.63029086 1
O O13 1 5.51044990 -1.70012991 2.57855077 1
O O14 1 6.16494429 -1.73064285 5.63029086 1
O O15 1 2.49331381 0.00000000 0.40297871 1
O O16 1 4.43594893 0.00000000 7.15083205 1
O O17 1 3.60733007 -0.00000000 6.23293891 1
[/CIF]
| Co2H3NaO10Se2 | Cm | 8 | monoclinic | m | 2,186.792108 | false |
[CIF]
data_KTi2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70592737
_cell_length_b 4.70592737
_cell_length_c 4.70592737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi2Tc
_chemical_formula_sum 'K1 Ti2 Tc1'
_cell_volume 73.69205420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 3.32759316 3.32759316 3.32759316 1
Ti Ti2 1 4.99138973 4.99138973 4.99138973 1
Ti Ti3 1 1.66379658 1.66379658 1.66379658 1
[/CIF]
| KTcTi2 | Fm-3m | 225 | cubic | m-3m | 5,266.943836 | false |
[CIF]
data_AlMo2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95491509
_cell_length_b 4.95491509
_cell_length_c 2.76805698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.28833394
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlMo2Ru
_chemical_formula_sum 'Al1 Mo2 Ru1'
_cell_volume 60.39595044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 1.28914878 2.11563025 1.38402849 1
Mo Mo2 1 1.28914878 -2.11563025 1.38402849 1
Ru Ru3 1 2.57829755 -0.00000000 0.00000000 1
[/CIF]
| AlMo2Ru | Cmmm | 65 | orthorhombic | mmm | 8,797.365323 | false |
[CIF]
data_IrRuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10991324
_cell_length_b 3.10991324
_cell_length_c 6.53116273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRuSe2
_chemical_formula_sum 'Ir1 Ru1 Se2'
_cell_volume 63.16653457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.26558137 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 1.55495662 1.55495662 1.59188980 1
Se Se3 1 1.55495662 1.55495662 4.93927293 1
[/CIF]
| IrRuSe2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,861.45252 | false |
[CIF]
data_CaMgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67909708
_cell_length_b 3.64361264
_cell_length_c 8.65275728
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.19876199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgCl2
_chemical_formula_sum 'Ca1 Mg1 Cl2'
_cell_volume 113.37293630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.91417972 0.00000000 4.22869100 1
Cl Cl1 1 0.36604727 1.82180632 5.76035959 1
Cl Cl2 1 1.48469038 1.82180632 2.69702242 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaCl2Mg | P2/m | 10 | monoclinic | 2/m | 1,981.537015 | false |
[CIF]
data_Be2AlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76288081
_cell_length_b 4.76288081
_cell_length_c 4.76288081
_cell_angle_alpha 138.03016241
_cell_angle_beta 138.03016241
_cell_angle_gamma 60.85680660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2AlMo
_chemical_formula_sum 'Be2 Al1 Mo1'
_cell_volume 47.79376356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.10685450 1
Be Be1 1 0.00000000 1.70569337 2.05342725 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 1.70569337 -0.00000000 2.05342725 1
[/CIF]
| AlBe2Mo | I-4m2 | 119 | tetragonal | -42m | 4,897.697333 | false |
[CIF]
data_YRuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36812957
_cell_length_b 3.36812957
_cell_length_c 6.70488324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YRuSe2
_chemical_formula_sum 'Y1 Ru1 Se2'
_cell_volume 76.06218549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 3.35244162 1
Se Se1 1 1.68406478 1.68406478 4.89032192 1
Se Se2 1 1.68406478 1.68406478 1.81456132 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| RuSe2Y | P4/mmm | 123 | tetragonal | 4/mmm | 7,595.030912 | false |
[CIF]
data_AlFe2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44362188
_cell_length_b 8.44362188
_cell_length_c 8.44362188
_cell_angle_alpha 18.15436070
_cell_angle_beta 18.15436070
_cell_angle_gamma 18.15436070
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Os
_chemical_formula_sum 'Al1 Fe2 Os1'
_cell_volume 51.03504639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 -0.00000000 -0.00000000 6.24770212 1
Fe Fe2 1 0.00000000 0.00000000 18.65929829 1
Os Os3 1 -0.00000000 -0.00000000 12.45350021 1
[/CIF]
| AlFe2Os | R-3m | 166 | trigonal | -3m | 10,701.545155 | false |
[CIF]
data_Ba2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33015404
_cell_length_b 6.33015404
_cell_length_c 6.33015404
_cell_angle_alpha 131.73371539
_cell_angle_beta 131.73371539
_cell_angle_gamma 70.64992101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlCd
_chemical_formula_sum 'Ba2 Al1 Cd1'
_cell_volume 138.38151006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 2.58813674 0.00000000 2.58234131 1
Ba Ba2 1 -0.00000000 0.00000000 5.16468262 1
Cd Cd3 1 0.00000000 2.58813674 2.58234131 1
[/CIF]
| AlBa2Cd | I-4m2 | 119 | tetragonal | -42m | 4,968.441611 | false |
[CIF]
data_CrCdReMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44725333
_cell_length_b 4.44725333
_cell_length_c 4.44725333
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdReMo
_chemical_formula_sum 'Cr1 Cd1 Re1 Mo1'
_cell_volume 62.19573582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 1.57234150 1.57234150 1.57234150 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 3.14468299 3.14468299 3.14468299 1
Re Re3 1 4.71702449 4.71702449 4.71702449 1
[/CIF]
| CdCrMoRe | F-43m | 216 | cubic | -43m | 11,922.903224 | false |
[CIF]
data_NbInTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40006457
_cell_length_b 5.40006457
_cell_length_c 5.40006457
_cell_angle_alpha 144.07594439
_cell_angle_beta 144.07594439
_cell_angle_gamma 51.71374412
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInTc
_chemical_formula_sum 'Nb1 In1 Tc1'
_cell_volume 53.90580819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.68911733 1
Nb Nb1 1 0.00000000 -0.00000000 6.66468828 1
Tc Tc2 1 -0.00000000 0.00000000 3.08397124 1
[/CIF]
| InNbTc | I4mm | 107 | tetragonal | 4mm | 9,445.626708 | false |
[CIF]
data_NaZrTiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85374060
_cell_length_b 4.85374060
_cell_length_c 4.85374060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZrTiAu
_chemical_formula_sum 'Na1 Zr1 Ti1 Au1'
_cell_volume 80.85645353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.71605644 1.71605644 1.71605644 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 5.14816934 5.14816934 5.14816934 1
Zr Zr3 1 3.43211289 3.43211289 3.43211289 1
[/CIF]
| AuNaTiZr | F-43m | 216 | cubic | -43m | 7,373.711138 | false |
[CIF]
data_BaLaTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43301803
_cell_length_b 5.43301803
_cell_length_c 5.43301803
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaTi
_chemical_formula_sum 'Ba1 La1 Ti1'
_cell_volume 113.39879523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.84172389 3.84172389 3.84172389 1
La La1 1 1.92086195 1.92086195 1.92086195 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaLaTi | F-43m | 216 | cubic | -43m | 4,745.904313 | false |
[CIF]
data_Al2FeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15670065
_cell_length_b 4.15670065
_cell_length_c 4.15670065
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeRh
_chemical_formula_sum 'Al2 Fe1 Rh1'
_cell_volume 50.78450826
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.46961561 1.46961561 1.46961561 1
Al Al1 1 4.40884683 4.40884683 4.40884683 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 2.93923122 2.93923122 2.93923122 1
[/CIF]
| Al2FeRh | Fm-3m | 225 | cubic | m-3m | 6,955.254998 | false |
[CIF]
data_CaCu2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73755700
_cell_length_b 4.54654377
_cell_length_c 5.20182157
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.46527140
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu2Tc
_chemical_formula_sum 'Ca1 Cu2 Tc1'
_cell_volume 64.03870113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15079215 0.00000000 4.06299390 1
Cu Cu1 1 1.55748141 2.27327189 5.11715557 1
Cu Cu2 1 2.20641286 0.00000000 1.50451282 1
Tc Tc3 1 1.01480681 2.27327189 2.17821057 1
[/CIF]
| CaCu2Tc | Pm | 6 | monoclinic | m | 6,899.42046 | false |
[CIF]
data_LaFe4Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90783412
_cell_length_b 4.90783412
_cell_length_c 4.90783412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFe4Re
_chemical_formula_sum 'La1 Fe4 Re1'
_cell_volume 83.59005865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.60601718 2.60601718 4.33470840 1
Fe Fe1 1 2.60601718 4.33470840 2.60601718 1
Fe Fe2 1 4.33470840 2.60601718 2.60601718 1
Fe Fe3 1 4.33470840 4.33470840 4.33470840 1
La La4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 1.73518139 1.73518139 1.73518139 1
[/CIF]
| Fe4LaRe | F-43m | 216 | cubic | -43m | 10,895.950893 | false |
[CIF]
data_BeW2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39861132
_cell_length_b 4.39861132
_cell_length_c 4.39861132
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeW2Au
_chemical_formula_sum 'Be1 W2 Au1'
_cell_volume 60.17717055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 3.11028789 3.11028789 3.11028789 1
Be Be1 1 -0.00000000 -0.00000000 0.00000000 1
W W2 1 1.55514394 1.55514394 1.55514394 1
W W3 1 4.66543183 4.66543184 4.66543184 1
[/CIF]
| AuBeW2 | Fm-3m | 225 | cubic | m-3m | 15,829.637023 | false |
[CIF]
data_KMn2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56624712
_cell_length_b 3.56624712
_cell_length_c 7.78709386
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn2Br
_chemical_formula_sum 'K1 Mn2 Br1'
_cell_volume 99.03718264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78312356 1.78312356 3.60363600 1
K K1 1 0.00000000 0.00000000 5.72080089 1
Mn Mn2 1 1.78312356 1.78312356 0.64332507 1
Mn Mn3 1 0.00000000 0.00000000 1.71287883 1
[/CIF]
| BrKMn2 | P4mm | 99 | tetragonal | 4mm | 3,837.563811 | false |
[CIF]
data_Sr2HoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52072629
_cell_length_b 5.52072629
_cell_length_c 5.52072629
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoPt
_chemical_formula_sum 'Sr2 Ho1 Pt1'
_cell_volume 118.97991412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Pt Pt1 1 3.90374300 3.90374300 3.90374300 1
Sr Sr2 1 5.85561450 5.85561450 5.85561450 1
Sr Sr3 1 1.95187150 1.95187150 1.95187150 1
[/CIF]
| HoPtSr2 | Fm-3m | 225 | cubic | m-3m | 7,470.258451 | false |
[CIF]
data_LaScFeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73869721
_cell_length_b 4.73869721
_cell_length_c 4.73869721
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScFeOs
_chemical_formula_sum 'La1 Sc1 Fe1 Os1'
_cell_volume 75.24226832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.67538246 1.67538247 1.67538246 1
La La1 1 3.35076493 3.35076493 3.35076493 1
Os Os2 1 5.02614740 5.02614740 5.02614740 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| FeLaOsSc | F-43m | 216 | cubic | -43m | 9,488.365707 | false |
[CIF]
data_Ti2BeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89114595
_cell_length_b 4.89114595
_cell_length_c 2.88780001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.07436657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2BeCd
_chemical_formula_sum 'Ti2 Be1 Cd1'
_cell_volume 64.88862829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 2.80284531 0.00000000 0.00000000 1
Ti Ti2 1 1.40142266 -2.00420600 1.44390000 1
Ti Ti3 1 1.40142266 2.00420601 1.44390000 1
[/CIF]
| BeCdTi2 | Cmmm | 65 | orthorhombic | mmm | 5,557.183035 | false |
[CIF]
data_ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89897949
_cell_length_b 4.89897949
_cell_length_c 5.65685425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi
_chemical_formula_sum 'Zr4 Ni4'
_cell_volume 128.00000000
_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
Ni Ni0 1 0.00000000 0.00000000 4.24264069 1
Ni Ni1 1 1.41421356 2.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 1.41421356 1
Ni Ni3 1 1.41421356 -2.00000000 0.00000000 1
Zr Zr4 1 1.41421356 2.00000000 2.82842712 1
Zr Zr5 1 2.82842712 0.00000000 4.24264069 1
Zr Zr6 1 2.82842712 0.00000000 1.41421356 1
Zr Zr7 1 1.41421356 -2.00000000 2.82842712 1
[/CIF]
| Ni4Zr4 | Cmmm | 65 | orthorhombic | mmm | 7,779.490608 | false |
[CIF]
data_CaV5O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39737504
_cell_length_b 5.39737504
_cell_length_c 18.11073059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.66400445
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV5O7
_chemical_formula_sum 'Ca2 V10 O14'
_cell_volume 289.93899900
_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 1.54810473 3.00065886 13.58304794 1
Ca Ca1 1 1.54810474 -3.00065886 4.52768265 1
V V2 1 1.54810474 -2.34161098 10.41288771 1
V V3 1 1.54810474 -0.42897280 2.75282018 1
V V4 1 0.00000000 0.00000000 9.05536529 1
V V5 1 0.00000000 0.00000000 0.00000000 1
V V6 1 1.54810473 0.42897280 15.35791041 1
V V7 1 1.54810473 2.34161098 7.69784288 1
V V8 1 1.54810473 2.34161098 1.35752241 1
V V9 1 1.54810474 -2.34161098 16.75320818 1
V V10 1 1.54810473 0.42897280 11.80818548 1
V V11 1 1.54810474 -0.42897280 6.30254511 1
O O12 1 1.54810473 1.37795226 17.38803493 1
O O13 1 1.54810474 -1.37795226 0.72269566 1
O O14 1 1.54810474 -1.37795226 8.33266963 1
O O15 1 1.54810473 1.37795226 9.77806096 1
O O16 1 1.54810473 -3.43637670 14.98061734 1
O O17 1 1.54810473 3.43637670 3.13011325 1
O O18 1 1.54810473 3.43637670 5.92525205 1
O O19 1 1.54810473 -3.43637670 12.18547854 1
O O20 1 1.54810473 4.30625617 16.11249400 1
O O21 1 1.54810474 -4.30625617 1.99823659 1
O O22 1 1.54810474 -4.30625617 7.05712870 1
O O23 1 1.54810473 4.30625617 11.05360189 1
O O24 1 1.54810473 -0.41785571 13.58304794 1
O O25 1 1.54810473 0.41785571 4.52768265 1
[/CIF]
| Ca2O14V10 | Cmcm | 63 | orthorhombic | mmm | 4,659.436934 | false |
[CIF]
data_BaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74747816
_cell_length_b 5.74747816
_cell_length_c 8.94546596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTc2
_chemical_formula_sum 'Ba4 Tc8'
_cell_volume 255.91059006
_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 2.87373908 1.65915403 5.00930386 1
Ba Ba1 1 -0.00000000 3.31830806 0.53657088 1
Ba Ba2 1 0.00000000 3.31830806 3.93616210 1
Ba Ba3 1 2.87373908 1.65915403 8.40889508 1
Tc Tc4 1 0.00000000 0.00000000 4.47273298 1
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1
Tc Tc6 1 1.44096614 4.15025025 6.70909947 1
Tc Tc7 1 1.43277294 0.82721184 2.23636649 1
Tc Tc8 1 -1.44096614 4.15025025 6.70909947 1
Tc Tc9 1 0.00000000 1.65442368 6.70909947 1
Tc Tc10 1 2.87373908 3.32303841 2.23636649 1
Tc Tc11 1 4.31470522 0.82721184 2.23636649 1
[/CIF]
| Ba4Tc8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 8,698.539071 | false |
[CIF]
data_ZrNiBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71469863
_cell_length_b 4.71469863
_cell_length_c 4.71469863
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiBiPt
_chemical_formula_sum 'Zr1 Ni1 Bi1 Pt1'
_cell_volume 74.10488079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.33379537 3.33379537 3.33379537 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 5.00069306 5.00069306 5.00069306 1
Zr Zr3 1 1.66689768 1.66689768 1.66689768 1
[/CIF]
| BiNiPtZr | F-43m | 216 | cubic | -43m | 12,413.600984 | false |
[CIF]
data_ReTeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55502208
_cell_length_b 4.55502208
_cell_length_c 4.55502208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTeRh2
_chemical_formula_sum 'Re1 Te1 Rh2'
_cell_volume 66.82769183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.22088700 3.22088700 3.22088700 1
Rh Rh1 1 1.61044350 1.61044350 1.61044350 1
Rh Rh2 1 4.83133050 4.83133050 4.83133050 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ReRh2Te | Fm-3m | 225 | cubic | m-3m | 12,911.503676 | false |
[CIF]
data_VAgB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02739581
_cell_length_b 4.02739581
_cell_length_c 4.02739581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAgB3
_chemical_formula_sum 'V1 Ag1 B3'
_cell_volume 65.32402581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.01369790 0.00000000 1
B B1 1 0.00000000 0.00000000 2.01369790 1
B B2 1 2.01369790 0.00000000 0.00000000 1
Ag Ag3 1 2.01369790 2.01369790 2.01369790 1
V V4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgB3V | Pm-3m | 221 | cubic | m-3m | 4,861.396257 | false |
[CIF]
data_InCoPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66432812
_cell_length_b 4.66432812
_cell_length_c 2.93507530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.34773518
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCoPd2
_chemical_formula_sum 'In1 Co1 Pd2'
_cell_volume 61.57811280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 -0.00000000 -0.00000000 0.00000000 1
In In1 1 2.82822072 0.00000000 0.00000000 1
Pd Pd2 1 1.41411036 -1.85452989 1.46753765 1
Pd Pd3 1 1.41411036 1.85452988 1.46753765 1
[/CIF]
| CoInPd2 | Cmmm | 65 | orthorhombic | mmm | 10,424.966809 | false |
[CIF]
data_CoPPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96748092
_cell_length_b 4.96748092
_cell_length_c 4.43178111
_cell_angle_alpha 116.36361192
_cell_angle_beta 116.36361192
_cell_angle_gamma 34.02825046
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPPd2
_chemical_formula_sum 'Co1 P1 Pd2'
_cell_volume 54.19784506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.29256063 0.00000000 1.84925346 1
P P1 1 6.82237645 0.00000000 0.82234663 1
Pd Pd2 1 0.26629771 0.00000000 0.24555154 1
Pd Pd3 1 0.78184580 0.00000000 2.97022619 1
[/CIF]
| CoPPd2 | Cm | 8 | monoclinic | m | 9,275.703653 | false |
[CIF]
data_Ce3UO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74175848
_cell_length_b 12.74175848
_cell_length_c 12.74175848
_cell_angle_alpha 17.50789508
_cell_angle_beta 17.50789508
_cell_angle_gamma 17.50789508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3UO8
_chemical_formula_sum 'Ce3 U1 O8'
_cell_volume 163.39829681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 9.40812456 1
Ce Ce1 1 -0.00000000 -0.00000000 -0.00000000 1
Ce Ce2 1 -0.00000000 -0.00000000 28.22226638 1
U U3 1 0.00000000 0.00000000 18.81519547 1
O O4 1 0.00000000 -0.00000000 25.90427193 1
O O5 1 -0.00000000 0.00000000 16.66713987 1
O O6 1 0.00000000 0.00000000 6.92643791 1
O O7 1 -0.00000000 -0.00000000 35.19156531 1
O O8 1 -0.00000000 0.00000000 2.43882564 1
O O9 1 0.00000000 -0.00000000 30.70395304 1
O O10 1 0.00000000 -0.00000000 20.96325108 1
O O11 1 0.00000000 0.00000000 11.72611901 1
[/CIF]
| Ce3O8U | R-3m | 166 | trigonal | -3m | 7,991.524944 | false |
[CIF]
data_Fe2PBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76011794
_cell_length_b 4.76011794
_cell_length_c 4.76011794
_cell_angle_alpha 137.76872027
_cell_angle_beta 106.04223500
_cell_angle_gamma 89.03832335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2PBr
_chemical_formula_sum 'Fe2 P1 Br1'
_cell_volume 66.66051797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 3.39404026 1
Fe Fe1 1 1.71483944 0.00000000 1.28698063 1
Fe Fe2 1 -0.00000000 2.86330914 2.10705963 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrFe2P | Immm | 71 | orthorhombic | mmm | 5,544.248305 | false |
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