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_GaPd2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52244795
_cell_length_b 4.52244795
_cell_length_c 4.52244795
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPd2Cl
_chemical_formula_sum 'Ga1 Pd2 Cl1'
_cell_volume 65.40421423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 3.19785361 3.19785361 3.19785361 1
Pd Pd2 1 1.59892681 1.59892681 1.59892681 1
Pd Pd3 1 4.79678042 4.79678042 4.79678042 1
[/CIF]
| ClGaPd2 | Fm-3m | 225 | cubic | m-3m | 8,074.066755 | false |
[CIF]
data_VCrSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06466041
_cell_length_b 3.06466041
_cell_length_c 7.83342191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.85477594
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrSn2
_chemical_formula_sum 'V1 Cr1 Sn2'
_cell_volume 72.48703791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.91671095 1
Sn Sn1 1 1.97289940 0.00000000 5.84959034 1
Sn Sn2 1 1.97289940 0.00000000 1.98383157 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CrSn2V | Cmmm | 65 | orthorhombic | mmm | 7,796.940083 | false |
[CIF]
data_MgTa2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84478973
_cell_length_b 2.84478973
_cell_length_c 9.29073567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.07676931
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTa2Ru
_chemical_formula_sum 'Mg1 Ta2 Ru1'
_cell_volume 70.61940051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 0.00000000 0.00000000 4.64536783 1
Ta Ta2 1 1.63014282 -0.00000000 6.75292300 1
Ta Ta3 1 1.63014282 -0.00000000 2.53781267 1
[/CIF]
| MgRuTa2 | Cmmm | 65 | orthorhombic | mmm | 11,457.646584 | false |
[CIF]
data_Ag2BiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21238052
_cell_length_b 10.21238052
_cell_length_c 10.21238052
_cell_angle_alpha 17.25839271
_cell_angle_beta 17.25839271
_cell_angle_gamma 17.25839271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2BiMo
_chemical_formula_sum 'Ag2 Bi1 Mo1'
_cell_volume 81.80187106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.76092865 1
Ag Ag1 1 0.00000000 0.00000000 22.41291272 1
Bi Bi2 1 0.00000000 -0.00000000 15.08692068 1
Mo Mo3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Ag2BiMo | R-3m | 166 | trigonal | -3m | 10,569.491324 | false |
[CIF]
data_CaAg2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89286964
_cell_length_b 3.89286964
_cell_length_c 6.32720121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAg2Se
_chemical_formula_sum 'Ca1 Ag2 Se1'
_cell_volume 95.88515311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47279555 1
Ag Ag1 1 1.94643482 1.94643482 1.23353204 1
Ca Ca2 1 0.00000000 0.00000000 3.51308730 1
Se Se3 1 1.94643482 1.94643482 4.27138692 1
[/CIF]
| Ag2CaSe | P4mm | 99 | tetragonal | 4mm | 5,797.632307 | false |
[CIF]
data_Y2CuMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94960060
_cell_length_b 4.94960060
_cell_length_c 3.50534431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuMo
_chemical_formula_sum 'Y2 Cu1 Mo1'
_cell_volume 85.87583917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 2.47480030 2.47480030 0.00000000 1
Y Y2 1 2.47480030 0.00000000 1.75267215 1
Y Y3 1 0.00000000 2.47480030 1.75267215 1
[/CIF]
| CuMoY2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,522.547251 | false |
[CIF]
data_Co2Si(P2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91388473
_cell_length_b 8.91388473
_cell_length_c 12.42307966
_cell_angle_alpha 102.52651686
_cell_angle_beta 102.52651686
_cell_angle_gamma 32.73675154
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Si(P2O7)2
_chemical_formula_sum 'Co4 Si2 P8 O28'
_cell_volume 519.98892276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 3.85496188 0.75930649 1.57214308 1
Co Co1 1 11.84610212 0.75930649 4.47861042 1
Co Co2 1 10.44196212 -0.75930649 10.52936392 1
Co Co3 1 2.45082188 -0.75930649 7.62289658 1
Si Si4 1 7.85053200 1.75512146 3.02537675 1
Si Si5 1 6.44639200 -1.75512146 9.07613025 1
P P6 1 5.99411940 -1.67479901 1.02389641 1
P P7 1 9.70694460 -1.67479901 5.02685709 1
P P8 1 10.32677308 0.69954760 1.64026246 1
P P9 1 5.37429092 0.69954760 4.41049104 1
P P10 1 3.97015092 -0.69954760 10.46124454 1
P P11 1 8.92263308 -0.69954760 7.69101596 1
P P12 1 8.30280460 1.67479901 11.07761059 1
P P13 1 4.58997940 1.67479901 7.07464991 1
O O14 1 -1.26180666 -0.19661478 10.06666280 1
O O15 1 14.15459066 -0.19661478 8.08559770 1
O O16 1 15.55873066 0.19661478 2.03484420 1
O O17 1 0.14233334 0.19661478 4.01590930 1
O O18 1 0.78736006 0.17425512 11.53870221 1
O O19 1 12.10542394 0.17425512 6.61355829 1
O O20 1 13.50956394 -0.17425512 0.56280479 1
O O21 1 2.19150006 -0.17425512 5.48794871 1
O O22 1 5.52132243 -0.36934509 1.58593880 1
O O23 1 10.17974157 -0.36934509 4.46481470 1
O O24 1 8.77560157 0.36934509 10.51556820 1
O O25 1 4.11718243 0.36934509 7.63669230 1
O O26 1 10.11232165 1.41131626 0.21107449 1
O O27 1 5.58874235 1.41131626 5.83967901 1
O O28 1 7.43070398 -0.79065423 8.21301447 1
O O29 1 5.46208002 -0.79065423 9.93924603 1
O O30 1 6.86622002 0.79065423 3.88849253 1
O O31 1 8.83484398 0.79065423 2.16226097 1
O O32 1 9.27216194 0.74650514 7.51392251 1
O O33 1 3.62062206 0.74650514 10.63833799 1
O O34 1 5.02476206 -0.74650514 4.58758449 1
O O35 1 10.67630194 -0.74650514 1.46316901 1
O O36 1 11.57160196 0.95281137 9.62713607 1
O O37 1 1.32118204 0.95281137 8.52512443 1
O O38 1 2.72532204 -0.95281137 2.47437093 1
O O39 1 12.97574196 -0.95281137 3.57638257 1
O O40 1 8.70818165 -1.41131626 6.26182799 1
O O41 1 4.18460235 -1.41131626 11.89043251 1
[/CIF]
| Co4O28P8Si2 | C2/c | 15 | monoclinic | 2/m | 3,154.060208 | false |
[CIF]
data_KRb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53188118
_cell_length_b 6.53188118
_cell_length_c 6.53188118
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2Te
_chemical_formula_sum 'K1 Rb2 Te1'
_cell_volume 197.06061341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 6.92810622 6.92810622 6.92810622 1
Rb Rb2 1 2.30936874 2.30936874 2.30936874 1
Te Te3 1 4.61873748 4.61873748 4.61873748 1
[/CIF]
| KRb2Te | Fm-3m | 225 | cubic | m-3m | 2,845.085436 | false |
[CIF]
data_K2BePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40079297
_cell_length_b 6.40079297
_cell_length_c 6.40079297
_cell_angle_alpha 138.68912108
_cell_angle_beta 122.10932360
_cell_angle_gamma 73.58006435
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BePb
_chemical_formula_sum 'K2 Be1 Pb1'
_cell_volume 143.41388497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 6.72375879 1
K K1 1 0.00000000 3.09782370 4.83113669 1
K K2 1 0.00000000 0.00000000 2.94176764 1
Pb Pb3 1 0.00000000 3.09782370 0.88128499 1
[/CIF]
| BeK2Pb | Imm2 | 44 | orthorhombic | mm2 | 3,408.856013 | false |
[CIF]
data_Ta2Zn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14484758
_cell_length_b 10.14484758
_cell_length_c 5.28640440
_cell_angle_alpha 90.08393756
_cell_angle_beta 90.08393756
_cell_angle_gamma 34.01504982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Zn2CoO8
_chemical_formula_sum 'Ta4 Zn4 Co2 O16'
_cell_volume 304.35584985
_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
Ta Ta0 1 11.92214326 2.04356290 1.23548412 1
Ta Ta1 1 7.47616012 2.04356290 1.40771498 1
Ta Ta2 1 7.47211077 -2.04356290 4.05091407 1
Ta Ta3 1 11.91809391 -2.04356290 3.87868322 1
Zn Zn4 1 5.47464241 -0.91616638 1.43311083 1
Zn Zn5 1 13.92366096 -0.91616638 1.21008826 1
Zn Zn6 1 13.91961162 0.91616638 3.85328736 1
Zn Zn7 1 5.47059306 0.91616638 4.07630993 1
Co Co8 1 9.69915169 -0.82257646 1.32159955 1
Co Co9 1 9.69510234 0.82257646 3.96479865 1
O O10 1 11.04728335 2.28123500 3.01366460 1
O O11 1 8.34292133 2.28123500 4.91593269 1
O O12 1 8.34697067 -2.28123500 2.27273360 1
O O13 1 11.05133270 -2.28123500 0.37046550 1
O O14 1 10.82082622 0.75514662 0.46971763 1
O O15 1 8.57747716 0.75514662 2.17348147 1
O O16 1 8.57342781 -0.75514662 4.81668057 1
O O17 1 10.81677687 -0.75514662 3.11291672 1
O O18 1 3.42182141 -0.61184187 4.92460767 1
O O19 1 15.96838327 -0.61184187 3.00498962 1
O O20 1 13.45080704 -0.88655232 4.54040811 1
O O21 1 5.93939764 -0.88655232 3.38918918 1
O O22 1 5.94344699 0.88655232 0.74599008 1
O O23 1 13.45485638 0.88655232 1.89720902 1
O O24 1 3.42587075 0.61184187 2.28140858 1
O O25 1 15.97243262 0.61184187 0.36179052 1
[/CIF]
| Co2O16Ta4Zn4 | C2/c | 15 | monoclinic | 2/m | 7,415.505653 | false |
[CIF]
data_NbSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85683276
_cell_length_b 3.31774843
_cell_length_c 9.73689593
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiP
_chemical_formula_sum 'Nb4 Si4 P4'
_cell_volume 189.20247081
_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
Nb Nb0 1 2.62177675 0.82943711 8.22699577 1
Nb Nb1 1 0.30663963 2.48831132 3.35854781 1
Nb Nb2 1 3.23505601 2.48831132 1.50990016 1
Nb Nb3 1 5.55019313 0.82943711 6.37834812 1
P P4 1 5.17327742 0.82943711 1.59289824 1
P P5 1 3.61197172 2.48831132 6.46134620 1
P P6 1 0.68355534 2.48831132 8.14399769 1
P P7 1 2.24486104 0.82943711 3.27554973 1
Si Si8 1 1.32751364 0.82943711 0.67704182 1
Si Si9 1 1.60090274 2.48831132 5.54548978 1
Si Si10 1 4.52931912 2.48831132 9.05985411 1
Si Si11 1 4.25593002 0.82943711 4.19140615 1
[/CIF]
| Nb4P4Si4 | Pnma | 62 | orthorhombic | mmm | 5,334.917335 | false |
[CIF]
data_Cs2YRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68529794
_cell_length_b 5.68529794
_cell_length_c 5.68529794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YRh
_chemical_formula_sum 'Cs2 Y1 Rh1'
_cell_volume 129.94054620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 6.03016908 6.03016908 6.03016908 1
Cs Cs1 1 2.01005636 2.01005636 2.01005636 1
Rh Rh2 1 4.02011272 4.02011272 4.02011272 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cs2RhY | Fm-3m | 225 | cubic | m-3m | 5,848.056303 | false |
[CIF]
data_HfTlIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80974391
_cell_length_b 5.80974391
_cell_length_c 5.40885358
_cell_angle_alpha 101.91569845
_cell_angle_beta 101.91569845
_cell_angle_gamma 32.78316024
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlIn2
_chemical_formula_sum 'Hf1 Tl1 In2'
_cell_volume 96.53569624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 7.98489578 -0.00000000 1.22416288 1
In In2 1 1.99823093 0.00000000 4.05793766 1
Tl Tl3 1 4.99156335 -0.00000000 2.64105027 1
[/CIF]
| HfIn2Tl | C2/m | 12 | monoclinic | 2/m | 10,535.953652 | false |
[CIF]
data_ScCoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03567521
_cell_length_b 6.99585705
_cell_length_c 4.86644782
_cell_angle_alpha 83.20836052
_cell_angle_beta 59.82458719
_cell_angle_gamma 36.96705228
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCoOs
_chemical_formula_sum 'Sc1 Co1 Os1'
_cell_volume 119.24038614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.00652113 4.43352990 0.44858951 1
Os Os1 1 2.00652113 4.43352990 4.25566753 1
Sc Sc2 1 2.00652113 4.43352990 8.69960640 1
[/CIF]
| CoOsSc | Fmm2 | 42 | orthorhombic | mm2 | 4,095.896392 | false |
[CIF]
data_Tc2SnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26361378
_cell_length_b 3.26361378
_cell_length_c 6.52218495
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2SnSb
_chemical_formula_sum 'Tc2 Sn1 Sb1'
_cell_volume 69.46893271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.00000000 3.26109248 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 1.63180689 1.63180689 1.65651960 1
Tc Tc3 1 1.63180689 1.63180689 4.86566535 1
[/CIF]
| SbSnTc2 | P4/mmm | 123 | tetragonal | 4/mmm | 10,476.438023 | false |
[CIF]
data_Ba2HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01746317
_cell_length_b 4.01746317
_cell_length_c 7.50315277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfIr
_chemical_formula_sum 'Ba2 Hf1 Ir1'
_cell_volume 121.10096316
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.00873159 2.00873159 5.37605083 1
Ba Ba1 1 2.00873159 2.00873159 2.12710194 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.00000000 0.00000000 3.75157638 1
[/CIF]
| Ba2HfIr | P4/mmm | 123 | tetragonal | 4/mmm | 8,849.204206 | false |
[CIF]
data_HfZrTiNbMoC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45663660
_cell_length_b 8.45663660
_cell_length_c 8.45663660
_cell_angle_alpha 158.29511233
_cell_angle_beta 148.97975950
_cell_angle_gamma 38.17873760
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrTiNbMoC5
_chemical_formula_sum 'Hf1 Zr1 Ti1 Nb1 Mo1 C5'
_cell_volume 115.09846563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 15.90027862 1
C C1 1 0.00000000 0.00000000 6.35907871 1
C C2 1 0.00000000 0.00000000 12.75548283 1
C C3 1 0.00000000 0.00000000 3.27523616 1
C C4 1 0.00000000 0.00000000 9.64910045 1
Hf Hf5 1 1.59221842 -0.00000000 7.96313501 1
Mo Mo6 1 0.00000000 2.26137718 6.34006636 1
Nb Nb7 1 1.59221842 0.00000000 4.80302524 1
Ti Ti8 1 0.00000000 2.26137718 3.25380156 1
Zr Zr9 1 1.59221842 0.00000000 1.62522095 1
[/CIF]
| C5HfMoNbTiZr | Imm2 | 44 | orthorhombic | mm2 | 8,172.974655 | false |
[CIF]
data_MgMnZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61205583
_cell_length_b 4.61205583
_cell_length_c 4.61205583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnZnCd
_chemical_formula_sum 'Mg1 Mn1 Zn1 Cd1'
_cell_volume 69.36951671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63060797 1.63060797 1.63060798 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 3.26121595 3.26121595 3.26121595 1
Zn Zn3 1 4.89182393 4.89182393 4.89182393 1
[/CIF]
| CdMgMnZn | F-43m | 216 | cubic | -43m | 6,152.775649 | false |
[CIF]
data_TaCrSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47421862
_cell_length_b 4.47421862
_cell_length_c 3.87006574
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCrSn2
_chemical_formula_sum 'Ta1 Cr1 Sn2'
_cell_volume 77.47342287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 2.23710931 0.00000000 1.93503287 1
Sn Sn2 1 0.00000000 2.23710931 1.93503287 1
Ta Ta3 1 2.23710931 2.23710931 0.00000000 1
[/CIF]
| CrSn2Ta | P4/mmm | 123 | tetragonal | 4/mmm | 10,081.621999 | false |
[CIF]
data_CrPdS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68241618
_cell_length_b 4.68241618
_cell_length_c 4.68241618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrPdS3
_chemical_formula_sum 'Cr1 Pd1 S3'
_cell_volume 102.66207440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 2.34120809 0.00000000 2.34120809 1
S S2 1 2.34120809 2.34120809 0.00000000 1
S S3 1 0.00000000 2.34120809 2.34120809 1
Pd Pd4 1 2.34120809 2.34120809 2.34120809 1
[/CIF]
| CrPdS3 | Pm-3m | 221 | cubic | m-3m | 4,118.284973 | false |
[CIF]
data_KBa2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90935100
_cell_length_b 5.90935100
_cell_length_c 4.87559599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.85268500
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa2Au
_chemical_formula_sum 'K1 Ba2 Au1'
_cell_volume 170.23905086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 4.14733390 0.00000000 0.00000000 1
Ba Ba1 1 2.07366695 -2.10475953 2.43779799 1
Ba Ba2 1 2.07366695 2.10475953 2.43779799 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuBa2K | Cmmm | 65 | orthorhombic | mmm | 4,981.842284 | false |
[CIF]
data_GeBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86134398
_cell_length_b 4.86134398
_cell_length_c 4.86134398
_cell_angle_alpha 143.55144051
_cell_angle_beta 143.55144051
_cell_angle_gamma 52.49857614
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBW
_chemical_formula_sum 'Ge1 B1 W1'
_cell_volume 40.31088387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41165563 1
Ge Ge1 1 0.00000000 -0.00000000 2.86283976 1
W W2 1 0.00000000 0.00000000 5.44557186 1
[/CIF]
| BGeW | I4mm | 107 | tetragonal | 4mm | 11,010.603218 | false |
[CIF]
data_ZrNi2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44891705
_cell_length_b 3.44891705
_cell_length_c 5.76667796
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi2Br
_chemical_formula_sum 'Zr1 Ni2 Br1'
_cell_volume 68.59480036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 1.72445852 1.72445852 1.67141434 1
Ni Ni2 1 1.72445852 1.72445852 4.09526362 1
Zr Zr3 1 0.00000000 0.00000000 2.88333898 1
[/CIF]
| BrNi2Zr | P4/mmm | 123 | tetragonal | 4/mmm | 6,984.99116 | false |
[CIF]
data_K2LiTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05322537
_cell_length_b 7.05322537
_cell_length_c 7.05322537
_cell_angle_alpha 152.99323079
_cell_angle_beta 133.27373453
_cell_angle_gamma 54.79963391
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiTa
_chemical_formula_sum 'K2 Li1 Ta1'
_cell_volume 115.38375844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 1.64694790 -0.00000000 3.04025496 1
K K1 1 -0.00000000 2.79700783 3.22171741 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 -0.00000000 -0.00000000 6.26197237 1
[/CIF]
| K2LiTa | Immm | 71 | orthorhombic | mmm | 3,829.354673 | false |
[CIF]
data_KSm2Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37836166
_cell_length_b 5.37836166
_cell_length_c 5.37836166
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSm2Be
_chemical_formula_sum 'K1 Sm2 Be1'
_cell_volume 110.01072043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 3.80307600 3.80307600 3.80307600 1
Sm Sm2 1 5.70461400 5.70461400 5.70461400 1
Sm Sm3 1 1.90153800 1.90153800 1.90153800 1
[/CIF]
| BeKSm2 | Fm-3m | 225 | cubic | m-3m | 5,265.365418 | false |
[CIF]
data_YZr4Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89520227
_cell_length_b 5.89520227
_cell_length_c 5.89520227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr4Ga
_chemical_formula_sum 'Y1 Zr4 Ga1'
_cell_volume 144.87089191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 2.08426875 2.08426875 2.08426875 1
Zr Zr2 1 3.14786834 3.14786834 5.18920666 1
Zr Zr3 1 3.14786834 5.18920666 3.14786834 1
Zr Zr4 1 5.18920666 3.14786834 3.14786834 1
Zr Zr5 1 5.18920666 5.18920666 5.18920666 1
[/CIF]
| GaYZr4 | F-43m | 216 | cubic | -43m | 6,000.74628 | false |
[CIF]
data_BaTlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45611403
_cell_length_b 5.45611403
_cell_length_c 5.45611403
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTlHg
_chemical_formula_sum 'Ba1 Tl1 Hg1'
_cell_volume 114.85114181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 1.92902762 1.92902762 1.92902762 1
Tl Tl2 1 3.85805523 3.85805523 3.85805523 1
[/CIF]
| BaHgTl | F-43m | 216 | cubic | -43m | 7,840.678114 | false |
[CIF]
data_HfZrMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59858341
_cell_length_b 5.59858341
_cell_length_c 5.59858341
_cell_angle_alpha 145.57538037
_cell_angle_beta 129.99149000
_cell_angle_gamma 62.12497867
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrMo2
_chemical_formula_sum 'Hf1 Zr1 Mo2'
_cell_volume 75.20677501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 2.36644040 2.49276074 1
Mo Mo1 1 0.00000000 0.00000000 0.17796775 1
Mo Mo2 1 1.65669519 -0.00000000 2.22316376 1
Zr Zr3 1 -0.00000000 -0.00000000 4.69765749 1
[/CIF]
| HfMo2Zr | Imm2 | 44 | orthorhombic | mm2 | 10,192.7159 | false |
[CIF]
data_HgBi2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43274263
_cell_length_b 3.43274263
_cell_length_c 8.46656105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBi2B
_chemical_formula_sum 'Hg1 Bi2 B1'
_cell_volume 99.76760140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 1.71637131 1.71637131 1.51122789 1
Bi Bi2 1 1.71637131 1.71637131 6.95533316 1
Hg Hg3 1 0.00000000 0.00000000 4.23328052 1
[/CIF]
| BBi2Hg | P4/mmm | 123 | tetragonal | 4/mmm | 10,475.142644 | false |
[CIF]
data_NbZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44311875
_cell_length_b 4.44311875
_cell_length_c 4.44311875
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbZnCd
_chemical_formula_sum 'Nb1 Zn1 Cd1'
_cell_volume 62.02242821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.71263910 4.71263910 4.71263910 1
Nb Nb1 1 3.14175940 3.14175940 3.14175940 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdNbZn | F-43m | 216 | cubic | -43m | 7,247.435931 | false |
[CIF]
data_CsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31746518
_cell_length_b 4.31746518
_cell_length_c 4.31746518
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsC
_chemical_formula_sum 'Cs1 C1'
_cell_volume 56.90776565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 3.05290891 3.05290891 3.05290891 1
[/CIF]
| CCs | Fm-3m | 225 | cubic | m-3m | 4,229.218967 | false |
[CIF]
data_BaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52391600
_cell_length_b 4.52391600
_cell_length_c 4.52391600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnO3
_chemical_formula_sum 'Ba1 Zn1 O3'
_cell_volume 92.58563234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.26195800 2.26195800 2.26195800 1
O O1 1 2.26195800 2.26195800 0.00000000 1
O O2 1 0.00000000 2.26195800 2.26195800 1
O O3 1 2.26195800 0.00000000 2.26195800 1
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaO3Zn | Pm-3m | 221 | cubic | m-3m | 4,496.440412 | false |
[CIF]
data_BeIn2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10766338
_cell_length_b 3.78754448
_cell_length_c 5.14000616
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.39052694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeIn2As
_chemical_formula_sum 'Be1 In2 As1'
_cell_volume 87.47655438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 3.26750642 1.89377224 1.95352928 1
Be Be1 1 2.27368016 0.00000000 1.27450560 1
In In2 1 0.53621338 1.89377224 0.33215272 1
In In3 1 0.47198113 0.00000000 3.22251724 1
[/CIF]
| AsBeIn2 | Pm | 6 | monoclinic | m | 5,952.393493 | false |
[CIF]
data_AlAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36290657
_cell_length_b 9.36290657
_cell_length_c 9.36290657
_cell_angle_alpha 19.44948762
_cell_angle_beta 19.44948762
_cell_angle_gamma 19.44948762
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg2Sn
_chemical_formula_sum 'Al1 Ag2 Sn1'
_cell_volume 79.56777329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 27.42403634 1
Ag Ag1 1 -0.00000000 0.00000000 6.79023636 1
Al Al2 1 -0.00000000 -0.00000000 13.98991461 1
Sn Sn3 1 -0.00000000 -0.00000000 20.66893464 1
[/CIF]
| Ag2AlSn | R3m | 160 | trigonal | 3m | 7,542.817745 | false |
[CIF]
data_CuSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56759835
_cell_length_b 4.56759835
_cell_length_c 4.56759835
_cell_angle_alpha 138.98573197
_cell_angle_beta 138.98573197
_cell_angle_gamma 59.39660850
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSiPt
_chemical_formula_sum 'Cu1 Si1 Pt1'
_cell_volume 40.63557623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 -0.00000000 0.03361040 1
Pt Pt1 1 0.00000000 -0.00000000 2.60113982 1
Si Si2 1 0.00000000 -0.00000000 5.30050348 1
[/CIF]
| CuPtSi | I4mm | 107 | tetragonal | 4mm | 11,716.390733 | false |
[CIF]
data_LaTlCrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99547626
_cell_length_b 4.99547626
_cell_length_c 4.99547626
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTlCrPd
_chemical_formula_sum 'La1 Tl1 Cr1 Pd1'
_cell_volume 88.14865719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 5.29850271 5.29850271 5.29850271 1
Pd Pd2 1 3.53233514 3.53233514 3.53233514 1
Tl Tl3 1 1.76616757 1.76616757 1.76616757 1
[/CIF]
| CrLaPdTl | F-43m | 216 | cubic | -43m | 9,451.085962 | false |
[CIF]
data_CaMoCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51607519
_cell_length_b 4.51607519
_cell_length_c 3.66412042
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoCl
_chemical_formula_sum 'Ca1 Mo1 Cl1'
_cell_volume 64.71764382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 2.60735724 1.83206021 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 2.25803757 1.30367863 0.00000000 1
[/CIF]
| CaClMo | P-6m2 | 187 | hexagonal | -6m2 | 4,400.152548 | false |
[CIF]
data_BaAlBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71679817
_cell_length_b 5.71679817
_cell_length_c 5.71679817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlBi2
_chemical_formula_sum 'Ba1 Al1 Bi2'
_cell_volume 132.11239958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.02119338 2.02119338 2.02119338 1
Bi Bi2 1 4.04238675 4.04238675 4.04238675 1
Bi Bi3 1 6.06358013 6.06358013 6.06358013 1
[/CIF]
| AlBaBi2 | F-43m | 216 | cubic | -43m | 7,318.624043 | false |
[CIF]
data_VCrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73317476
_cell_length_b 4.73317476
_cell_length_c 4.73317476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrSb2
_chemical_formula_sum 'V1 Cr1 Sb2'
_cell_volume 74.97951420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 3.34685997 3.34685997 3.34685997 1
Sb Sb1 1 5.02028996 5.02028996 5.02028996 1
Sb Sb2 1 1.67342999 1.67342999 1.67342999 1
V V3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| CrSb2V | Fm-3m | 225 | cubic | m-3m | 7,672.847522 | false |
[CIF]
data_NaMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83283069
_cell_length_b 4.83283069
_cell_length_c 4.83283069
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgAg
_chemical_formula_sum 'Na1 Mg1 Ag1'
_cell_volume 79.81596024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 1.70866367 1.70866367 1.70866367 1
Mg Mg1 1 5.12599103 5.12599103 5.12599102 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgMgNa | F-43m | 216 | cubic | -43m | 3,228.103395 | false |
[CIF]
data_Ta2MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80979480
_cell_length_b 4.99055228
_cell_length_c 4.99055228
_cell_angle_alpha 38.12628849
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnP
_chemical_formula_sum 'Ta2 Mn1 P1'
_cell_volume 58.58186966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 1.90489740 0.00000000 2.78689297 1
P P1 1 0.00000000 -0.00000000 4.23541783 1
Ta Ta2 1 1.90489740 -0.00000000 0.23857868 1
Ta Ta3 1 0.00000000 0.00000000 6.84925241 1
[/CIF]
| MnPTa2 | Amm2 | 38 | orthorhombic | mm2 | 12,693.382705 | false |
[CIF]
data_YCdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01097820
_cell_length_b 6.01097820
_cell_length_c 6.01097820
_cell_angle_alpha 134.12438405
_cell_angle_beta 134.12438405
_cell_angle_gamma 66.89379616
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCdPb2
_chemical_formula_sum 'Y1 Cd1 Pb2'
_cell_volume 110.10314326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 5.01554218 1
Pb Pb1 1 0.00000000 2.34266894 2.50777109 1
Pb Pb2 1 2.34266894 0.00000000 2.50777109 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdPb2Y | I4/mmm | 139 | tetragonal | 4/mmm | 9,286.037193 | false |
[CIF]
data_Ga2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02975288
_cell_length_b 5.02975288
_cell_length_c 16.14911164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Tc
_chemical_formula_sum 'Ga16 Tc8'
_cell_volume 353.81200437
_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
Ga Ga0 1 0.00000000 2.90392918 10.12354445 1
Ga Ga1 1 2.51487644 1.45196459 6.02556719 1
Ga Ga2 1 2.51487644 1.45196459 2.04898863 1
Ga Ga3 1 -0.00000000 2.90392918 14.10012301 1
Ga Ga4 1 1.25743822 2.17794688 8.07455582 1
Ga Ga5 1 2.51487644 0.00000000 8.07455582 1
Ga Ga6 1 -1.25743822 2.17794688 8.07455582 1
Ga Ga7 1 1.25743822 2.17794688 0.00000000 1
Ga Ga8 1 2.51487644 0.00000000 0.00000000 1
Ga Ga9 1 -1.25743822 2.17794688 0.00000000 1
Ga Ga10 1 -1.31495747 3.66312022 12.11183373 1
Ga Ga11 1 -0.00000000 1.38554708 12.11183373 1
Ga Ga12 1 1.31495747 3.66312022 12.11183373 1
Ga Ga13 1 3.82983391 0.69277354 4.03727791 1
Ga Ga14 1 2.51487644 2.97034668 4.03727791 1
Ga Ga15 1 1.19991897 0.69277354 4.03727791 1
Tc Tc16 1 0.00000000 0.00000000 9.47976722 1
Tc Tc17 1 0.00000000 0.00000000 6.66934442 1
Tc Tc18 1 0.00000000 0.00000000 1.40521140 1
Tc Tc19 1 0.00000000 0.00000000 14.74390024 1
Tc Tc20 1 0.00000000 2.90392918 5.61162202 1
Tc Tc21 1 2.51487644 1.45196459 10.53748962 1
Tc Tc22 1 2.51487644 1.45196459 13.68617784 1
Tc Tc23 1 -0.00000000 2.90392918 2.46293380 1
[/CIF]
| Ga16Tc8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 8,949.230326 | false |
[CIF]
data_YAlRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67637055
_cell_length_b 4.67637055
_cell_length_c 4.67637055
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlRe
_chemical_formula_sum 'Y1 Al1 Re1'
_cell_volume 72.31222984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re1 1 3.30669333 3.30669333 3.30669333 1
Y Y2 1 4.96003999 4.96003999 4.96003999 1
[/CIF]
| AlReY | F-43m | 216 | cubic | -43m | 6,937.132698 | false |
[CIF]
data_Zn5(Ga9Ni2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26434713
_cell_length_b 9.26434713
_cell_length_c 9.26434713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5(Ga9Ni2)4
_chemical_formula_sum 'Zn5 Ga36 Ni8'
_cell_volume 795.14156895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.52482984 0.00000000 0.00000000 1
Ga Ga1 1 2.73951729 0.00000000 0.00000000 1
Ga Ga2 1 0.00000000 6.52482984 0.00000000 1
Ga Ga3 1 0.00000000 2.73951729 0.00000000 1
Ga Ga4 1 0.00000000 0.00000000 2.73951729 1
Ga Ga5 1 0.00000000 0.00000000 6.52482984 1
Ga Ga6 1 1.32117224 4.63217357 4.63217357 1
Ga Ga7 1 7.94317489 4.63217357 4.63217357 1
Ga Ga8 1 4.63217357 1.32117224 4.63217357 1
Ga Ga9 1 4.63217357 7.94317489 4.63217357 1
Ga Ga10 1 4.63217357 4.63217357 7.94317489 1
Ga Ga11 1 4.63217357 4.63217357 1.32117224 1
Ga Ga12 1 6.56995453 6.56995453 0.48217462 1
Ga Ga13 1 2.69439260 2.69439260 0.48217462 1
Ga Ga14 1 2.69439260 6.56995453 8.78217251 1
Ga Ga15 1 6.56995453 2.69439260 8.78217251 1
Ga Ga16 1 8.78217251 6.56995453 2.69439260 1
Ga Ga17 1 8.78217251 2.69439260 6.56995453 1
Ga Ga18 1 0.48217462 2.69439260 2.69439260 1
Ga Ga19 1 0.48217462 6.56995453 6.56995453 1
Ga Ga20 1 6.56995453 8.78217251 2.69439260 1
Ga Ga21 1 2.69439260 8.78217251 6.56995453 1
Ga Ga22 1 6.56995453 0.48217462 6.56995453 1
Ga Ga23 1 2.69439260 0.48217462 2.69439260 1
Ga Ga24 1 1.79107336 1.79107336 5.06246200 1
Ga Ga25 1 7.47327377 7.47327377 5.06246200 1
Ga Ga26 1 7.47327377 1.79107336 4.20188513 1
Ga Ga27 1 1.79107336 7.47327377 4.20188513 1
Ga Ga28 1 4.20188513 1.79107336 7.47327377 1
Ga Ga29 1 4.20188513 7.47327377 1.79107336 1
Ga Ga30 1 5.06246200 7.47327377 7.47327377 1
Ga Ga31 1 5.06246200 1.79107336 1.79107336 1
Ga Ga32 1 1.79107336 4.20188513 7.47327377 1
Ga Ga33 1 7.47327377 4.20188513 1.79107336 1
Ga Ga34 1 1.79107336 5.06246200 1.79107336 1
Ga Ga35 1 7.47327377 5.06246200 7.47327377 1
Ni Ni36 1 6.25737861 6.25737861 3.00696852 1
Ni Ni37 1 3.00696852 3.00696852 3.00696852 1
Ni Ni38 1 3.00696852 6.25737861 6.25737861 1
Ni Ni39 1 6.25737861 3.00696852 6.25737861 1
Ni Ni40 1 1.57892565 1.57892565 7.68542148 1
Ni Ni41 1 7.68542148 7.68542148 7.68542148 1
Ni Ni42 1 7.68542148 1.57892565 1.57892565 1
Ni Ni43 1 1.57892565 7.68542148 1.57892565 1
Zn Zn44 1 0.00000000 0.00000000 0.00000000 1
Zn Zn45 1 3.70237904 3.70237904 5.56196809 1
Zn Zn46 1 5.56196809 5.56196809 5.56196809 1
Zn Zn47 1 5.56196809 3.70237904 3.70237904 1
Zn Zn48 1 3.70237904 5.56196809 3.70237904 1
[/CIF]
| Ga36Ni8Zn5 | P-43m | 215 | cubic | -43m | 6,905.098987 | true |
[CIF]
data_HfCrGaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73941412
_cell_length_b 4.73941412
_cell_length_c 4.73941412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrGaBi
_chemical_formula_sum 'Hf1 Cr1 Ga1 Bi1'
_cell_volume 75.27642321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.67563593 1.67563593 1.67563593 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 5.02690779 5.02690779 5.02690779 1
Hf Hf3 1 3.35127186 3.35127186 3.35127186 1
[/CIF]
| BiCrGaHf | F-43m | 216 | cubic | -43m | 11,232.322432 | false |
[CIF]
data_PbSeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17162053
_cell_length_b 4.17162053
_cell_length_c 6.16711442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSeCl
_chemical_formula_sum 'Pb1 Se1 Cl1'
_cell_volume 92.94418633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33432297 1
Pb Pb1 1 2.08581026 1.20424312 2.14282366 1
Se Se2 1 0.00000000 2.40848624 3.68996778 1
[/CIF]
| ClPbSe | P3m1 | 156 | trigonal | 3m | 5,745.931736 | false |
[CIF]
data_SbTe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20275547
_cell_length_b 3.20275547
_cell_length_c 9.56603520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTe2Ru
_chemical_formula_sum 'Sb1 Te2 Ru1'
_cell_volume 98.12497019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.76118131 1
Sb Sb1 1 1.60137774 1.60137774 6.54061079 1
Te Te2 1 0.00000000 0.00000000 9.45663046 1
Te Te3 1 1.60137774 1.60137774 3.15666544 1
[/CIF]
| RuSbTe2 | P4mm | 99 | tetragonal | 4mm | 8,089.556496 | false |
[CIF]
data_Nb2RuW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20857425
_cell_length_b 3.20857425
_cell_length_c 6.43000616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2RuW
_chemical_formula_sum 'Nb2 Ru1 W1'
_cell_volume 66.19658367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 6.39197402 1
Nb Nb1 1 1.60428712 1.60428712 1.63115142 1
Ru Ru2 1 0.00000000 0.00000000 3.22444567 1
W W3 1 1.60428712 1.60428712 4.82744422 1
[/CIF]
| Nb2RuW | P4mm | 99 | tetragonal | 4mm | 11,808.064543 | false |
[CIF]
data_Sm2InAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28227677
_cell_length_b 5.28227677
_cell_length_c 5.28227677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2InAs
_chemical_formula_sum 'Sm2 In1 As1'
_cell_volume 104.21937420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 3.73513373 3.73513373 3.73513373 1
Sm Sm2 1 5.60270059 5.60270059 5.60270059 1
Sm Sm3 1 1.86756686 1.86756686 1.86756686 1
[/CIF]
| AsInSm2 | Fm-3m | 225 | cubic | m-3m | 7,814.548232 | false |
[CIF]
data_Ca5Mg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98432444
_cell_length_b 9.98432444
_cell_length_c 6.92620668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg4
_chemical_formula_sum 'Ca10 Mg8'
_cell_volume 597.94804275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 3.52418906 6.10407451 5.19465501 1
Ca Ca1 1 2.93594631 0.00000000 5.19465501 1
Ca Ca2 1 -1.46797316 2.54260409 5.19465501 1
Ca Ca3 1 1.46797316 2.54260409 1.73155167 1
Ca Ca4 1 7.04837813 0.00000000 1.73155167 1
Ca Ca5 1 -3.52418906 6.10407451 1.73155167 1
Ca Ca6 1 -0.00000000 5.76445240 3.46310334 1
Ca Ca7 1 4.99216222 2.88222620 0.00000000 1
Ca Ca8 1 4.99216222 2.88222620 3.46310334 1
Ca Ca9 1 -0.00000000 5.76445240 0.00000000 1
Mg Mg10 1 0.00000000 0.00000000 3.46310334 1
Mg Mg11 1 0.00000000 0.00000000 0.00000000 1
Mg Mg12 1 1.83041936 3.17037933 5.19465501 1
Mg Mg13 1 6.32348572 0.00000000 5.19465501 1
Mg Mg14 1 -3.16174286 5.47629927 5.19465501 1
Mg Mg15 1 3.16174286 5.47629927 1.73155167 1
Mg Mg16 1 3.66083872 0.00000000 1.73155167 1
Mg Mg17 1 -1.83041936 3.17037933 1.73155167 1
[/CIF]
| Ca10Mg8 | P6_3/mcm | 193 | hexagonal | 6/mmm | 1,652.963121 | false |
[CIF]
data_NaSrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95152758
_cell_length_b 9.95152758
_cell_length_c 9.95152758
_cell_angle_alpha 20.29753274
_cell_angle_beta 20.29753274
_cell_angle_gamma 20.29753274
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrSi2
_chemical_formula_sum 'Na1 Sr1 Si2'
_cell_volume 103.78000512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 -0.00000000 -0.00000000 -0.00000000 1
Si Si1 1 0.00000000 0.00000000 7.36340392 1
Si Si2 1 0.00000000 -0.00000000 21.86669619 1
Sr Sr3 1 0.00000000 0.00000000 14.61505005 1
[/CIF]
| NaSi2Sr | R-3m | 166 | trigonal | -3m | 2,668.5871 | false |
[CIF]
data_GeS3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76329906
_cell_length_b 4.76329906
_cell_length_c 4.76329906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeS3Br
_chemical_formula_sum 'Ge1 S3 Br1'
_cell_volume 108.07457780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
S S1 1 0.00000000 2.38164953 0.00000000 1
S S2 1 0.00000000 0.00000000 2.38164953 1
S S3 1 2.38164953 0.00000000 0.00000000 1
Br Br4 1 2.38164953 2.38164953 2.38164953 1
[/CIF]
| BrGeS3 | Pm-3m | 221 | cubic | m-3m | 3,821.813004 | false |
[CIF]
data_Rb2LiZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25807818
_cell_length_b 6.25807818
_cell_length_c 6.25807818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiZn
_chemical_formula_sum 'Rb2 Li1 Zn1'
_cell_volume 173.30374784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 6.63769428 6.63769428 6.63769428 1
Rb Rb2 1 2.21256476 2.21256476 2.21256476 1
Zn Zn3 1 4.42512952 4.42512952 4.42512952 1
[/CIF]
| LiRb2Zn | Fm-3m | 225 | cubic | m-3m | 2,330.804109 | false |
[CIF]
data_NbSb2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99523770
_cell_length_b 4.99523770
_cell_length_c 4.99523770
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSb2Se
_chemical_formula_sum 'Nb1 Sb2 Se1'
_cell_volume 88.13602893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 3.53216645 3.53216645 3.53216645 1
Sb Sb1 1 5.29824968 5.29824968 5.29824968 1
Sb Sb2 1 1.76608323 1.76608323 1.76608323 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| NbSb2Se | Fm-3m | 225 | cubic | m-3m | 7,826.144655 | false |
[CIF]
data_Ba3LaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40906583
_cell_length_b 6.40906583
_cell_length_c 6.40906583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaZn
_chemical_formula_sum 'Ba3 La1 Zn1'
_cell_volume 263.25958797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 3.20453292 0.00000000 1
Ba Ba2 1 0.00000000 0.00000000 3.20453292 1
Ba Ba3 1 3.20453292 0.00000000 0.00000000 1
La La4 1 3.20453292 3.20453292 3.20453292 1
[/CIF]
| Ba3LaZn | Pm-3m | 221 | cubic | m-3m | 3,887.16915 | false |
[CIF]
data_TaTl2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76904287
_cell_length_b 4.76904287
_cell_length_c 4.76904287
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTl2Re
_chemical_formula_sum 'Ta1 Tl2 Re1'
_cell_volume 76.69705357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.37222255 3.37222255 3.37222255 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 1.68611128 1.68611128 1.68611128 1
Tl Tl3 1 5.05833383 5.05833383 5.05833383 1
[/CIF]
| ReTaTl2 | Fm-3m | 225 | cubic | m-3m | 16,799.184195 | false |
[CIF]
data_GaAgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83510425
_cell_length_b 4.83510425
_cell_length_c 4.83510425
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAgCl
_chemical_formula_sum 'Ga1 Ag1 Cl1'
_cell_volume 79.92865928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 1.70946750 1.70946750 1.70946750 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 5.12840250 5.12840250 5.12840250 1
[/CIF]
| AgClGa | F-43m | 216 | cubic | -43m | 4,426.049683 | false |
[CIF]
data_BaLiCaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69337390
_cell_length_b 5.69337390
_cell_length_c 5.69337390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiCaTl
_chemical_formula_sum 'Ba1 Li1 Ca1 Tl1'
_cell_volume 130.49507450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 4.02582329 4.02582329 4.02582329 1
Ca Ca1 1 2.01291164 2.01291164 2.01291164 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 6.03873494 6.03873494 6.03873494 1
[/CIF]
| BaCaLiTl | F-43m | 216 | cubic | -43m | 4,946.548301 | false |
[CIF]
data_YMnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40606566
_cell_length_b 4.40606566
_cell_length_c 4.40606566
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMnCo2
_chemical_formula_sum 'Y1 Mn1 Co2'
_cell_volume 60.48363697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.11555891 3.11555891 3.11555891 1
Co Co1 1 4.67333836 4.67333836 4.67333836 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 1.55777946 1.55777946 1.55777946 1
[/CIF]
| Co2MnY | F-43m | 216 | cubic | -43m | 7,185.086317 | false |
[CIF]
data_ScBeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08959833
_cell_length_b 3.08959833
_cell_length_c 7.01345244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBeAg2
_chemical_formula_sum 'Sc1 Be1 Ag2'
_cell_volume 66.94773674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10509146 1
Ag Ag1 1 1.54479916 1.54479916 2.06591916 1
Be Be2 1 0.00000000 0.00000000 3.29148336 1
Sc Sc3 1 1.54479916 1.54479916 5.05768460 1
[/CIF]
| Ag2BeSc | P4mm | 99 | tetragonal | 4mm | 6,689.618956 | false |
[CIF]
data_NaCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61193092
_cell_length_b 8.61193092
_cell_length_c 8.61193092
_cell_angle_alpha 24.43026333
_cell_angle_beta 24.43026333
_cell_angle_gamma 24.43026333
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCr
_chemical_formula_sum 'Na2 Cr2'
_cell_volume 96.04815704
_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
Cr Cr0 1 0.00000000 -0.00000000 8.35007179 1
Cr Cr1 1 -0.00000000 -0.00000000 16.70279166 1
Na Na2 1 0.00000000 0.00000000 2.38715107 1
Na Na3 1 0.00000000 -0.00000000 22.66571237 1
[/CIF]
| Cr2Na2 | R-3m | 166 | trigonal | -3m | 2,592.802803 | false |
[CIF]
data_BaOs4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48497666
_cell_length_b 5.48497666
_cell_length_c 5.48497666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaOs4Cl
_chemical_formula_sum 'Ba1 Os4 Cl1'
_cell_volume 116.68347472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.81769629 5.81769629 5.81769628 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 4.85399652 4.85399652 2.90293186 1
Os Os3 1 4.85399652 2.90293186 4.85399652 1
Os Os4 1 2.90293186 4.85399652 4.85399652 1
Os Os5 1 2.90293186 2.90293186 2.90293186 1
[/CIF]
| BaClOs4 | F-43m | 216 | cubic | -43m | 13,287.617036 | false |
[CIF]
data_MgCoTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27888109
_cell_length_b 6.26236564
_cell_length_c 3.20679136
_cell_angle_alpha 75.47041966
_cell_angle_beta 74.89987257
_cell_angle_gamma 29.62970778
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoTe
_chemical_formula_sum 'Mg1 Co1 Te1'
_cell_volume 60.10812318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.24459200 2.29026583 11.56583912 1
Mg Mg1 1 2.24459200 2.29026583 7.41556776 1
Te Te2 1 2.24459200 2.29026583 4.40372692 1
[/CIF]
| CoMgTe | Fmm2 | 42 | orthorhombic | mm2 | 5,824.588109 | false |
[CIF]
data_SrBeTcHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88100656
_cell_length_b 4.88100656
_cell_length_c 4.88100656
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeTcHg
_chemical_formula_sum 'Sr1 Be1 Tc1 Hg1'
_cell_volume 82.22675983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 5.17708926 5.17708926 5.17708926 1
Sr Sr2 1 1.72569642 1.72569642 1.72569642 1
Tc Tc3 1 3.45139284 3.45139284 3.45139284 1
[/CIF]
| BeHgSrTc | F-43m | 216 | cubic | -43m | 7,999.666472 | false |
[CIF]
data_Fe3Hg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01225797
_cell_length_b 11.01225797
_cell_length_c 11.01225797
_cell_angle_alpha 15.23102898
_cell_angle_beta 15.23102898
_cell_angle_gamma 15.23102898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Hg2
_chemical_formula_sum 'Fe3 Hg2'
_cell_volume 80.29130802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 26.33701254 1
Fe Fe1 1 0.00000000 0.00000000 6.31065736 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 -0.00000000 -0.00000000 19.55715375 1
Hg Hg4 1 -0.00000000 0.00000000 13.09051616 1
[/CIF]
| Fe3Hg2 | R-3m | 166 | trigonal | -3m | 11,761.839464 | false |
[CIF]
data_Ta2ReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19587148
_cell_length_b 3.19587148
_cell_length_c 6.43713942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2ReOs
_chemical_formula_sum 'Ta2 Re1 Os1'
_cell_volume 65.74633188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.59793574 1.59793574 3.16128747 1
Re Re1 1 0.00000000 0.00000000 4.89402070 1
Ta Ta2 1 1.59793574 1.59793574 6.35951576 1
Ta Ta3 1 0.00000000 0.00000000 1.67802456 1
[/CIF]
| OsReTa2 | P4mm | 99 | tetragonal | 4mm | 18,647.890415 | false |
[CIF]
data_SrCdCuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88132442
_cell_length_b 4.88132442
_cell_length_c 4.88132442
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdCuRh
_chemical_formula_sum 'Sr1 Cd1 Cu1 Rh1'
_cell_volume 82.24282508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.17742640 5.17742640 5.17742640 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 3.45161760 3.45161760 3.45161760 1
Sr Sr3 1 1.72580880 1.72580880 1.72580880 1
[/CIF]
| CdCuRhSr | F-43m | 216 | cubic | -43m | 7,399.533125 | false |
[CIF]
data_NaTl2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08933598
_cell_length_b 6.08933598
_cell_length_c 5.86333695
_cell_angle_alpha 101.71454760
_cell_angle_beta 101.71454760
_cell_angle_gamma 34.01659343
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Sb
_chemical_formula_sum 'Na1 Tl2 Sb1'
_cell_volume 118.85462986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 5.20054425 0.00000000 2.86482548 1
Tl Tl2 1 1.91606461 0.00000000 4.26803923 1
Tl Tl3 1 8.48502388 0.00000000 1.46161173 1
[/CIF]
| NaSbTl2 | C2/m | 12 | monoclinic | 2/m | 7,733.275147 | false |
[CIF]
data_Hf3TiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51059021
_cell_length_b 4.51059021
_cell_length_c 4.51059021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3TiC
_chemical_formula_sum 'Hf3 Ti1 C1'
_cell_volume 91.76987050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.00000000 2.25529511 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 2.25529511 1
Hf Hf3 1 2.25529511 0.00000000 0.00000000 1
Ti Ti4 1 2.25529511 2.25529511 2.25529511 1
[/CIF]
| CHf3Ti | Pm-3m | 221 | cubic | m-3m | 10,772.578283 | false |
[CIF]
data_Al2NiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62931657
_cell_length_b 4.62931657
_cell_length_c 4.62931657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2NiSb
_chemical_formula_sum 'Al2 Ni1 Sb1'
_cell_volume 70.15128716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63671057 1.63671057 1.63671057 1
Al Al1 1 4.91013171 4.91013171 4.91013171 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 3.27342114 3.27342114 3.27342114 1
[/CIF]
| Al2NiSb | Fm-3m | 225 | cubic | m-3m | 5,548.832159 | false |
[CIF]
data_ScInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36022351
_cell_length_b 3.36022351
_cell_length_c 6.40312944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPd2
_chemical_formula_sum 'Sc1 In1 Pd2'
_cell_volume 72.29838786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 3.20156472 1
Pd Pd1 1 1.68011175 1.68011175 4.84338711 1
Pd Pd2 1 1.68011175 1.68011175 1.55974233 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InPd2Sc | P4/mmm | 123 | tetragonal | 4/mmm | 8,558.143216 | false |
[CIF]
data_LiCr3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65142464
_cell_length_b 3.65142464
_cell_length_c 3.65142464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCr3H
_chemical_formula_sum 'Li1 Cr3 H1'
_cell_volume 48.68408653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.82571232 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 1.82571232 1
Cr Cr2 1 1.82571232 0.00000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Li Li4 1 1.82571232 1.82571232 1.82571232 1
[/CIF]
| Cr3HLi | Pm-3m | 221 | cubic | m-3m | 5,591.646284 | false |
[CIF]
data_LiFeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61343120
_cell_length_b 4.61343120
_cell_length_c 4.61343120
_cell_angle_alpha 136.21215981
_cell_angle_beta 136.21215981
_cell_angle_gamma 63.65250286
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeP2
_chemical_formula_sum 'Li1 Fe1 P2'
_cell_volume 46.40157186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.72029924 1.95990360 1
Li Li1 1 -0.00000000 0.00000000 -0.00000000 1
P P2 1 1.72029924 0.00000000 1.95990360 1
P P3 1 -0.00000000 0.00000000 3.91980720 1
[/CIF]
| FeLiP2 | I-4m2 | 119 | tetragonal | -42m | 4,463.747266 | false |
[CIF]
data_SrAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24624534
_cell_length_b 6.24624534
_cell_length_c 6.24624534
_cell_angle_alpha 148.15016365
_cell_angle_beta 146.27449716
_cell_angle_gamma 47.06712331
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlSi
_chemical_formula_sum 'Sr1 Al1 Si1'
_cell_volume 71.13290632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44738678 1
Si Si1 1 -0.00000000 0.00000000 7.22820714 1
Sr Sr2 1 -0.00000000 0.00000000 3.77785066 1
[/CIF]
| AlSiSr | Imm2 | 44 | orthorhombic | mm2 | 3,330.911306 | false |
[CIF]
data_CaAs2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40285374
_cell_length_b 4.40285374
_cell_length_c 3.96640754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs2Pt
_chemical_formula_sum 'Ca1 As2 Pt1'
_cell_volume 76.88929019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 2.20142687 0.00000000 1.98320377 1
As As1 1 0.00000000 2.20142687 1.98320377 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 2.20142687 2.20142687 0.00000000 1
[/CIF]
| As2CaPt | P4/mmm | 123 | tetragonal | 4/mmm | 8,314.811853 | false |
[CIF]
data_YBiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80887833
_cell_length_b 4.80887833
_cell_length_c 4.80887833
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiRh2
_chemical_formula_sum 'Y1 Bi1 Rh2'
_cell_volume 78.63508680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.40039048 3.40039048 3.40039048 1
Rh Rh1 1 5.10058572 5.10058572 5.10058572 1
Rh Rh2 1 1.70019524 1.70019524 1.70019524 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiRh2Y | Fm-3m | 225 | cubic | m-3m | 10,636.587246 | false |
[CIF]
data_NaFeCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31033316
_cell_length_b 4.31033316
_cell_length_c 4.31033316
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeCu
_chemical_formula_sum 'Na1 Fe1 Cu1'
_cell_volume 56.62621352
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.52393291 1.52393291 1.52393291 1
Fe Fe1 1 3.04786581 3.04786581 3.04786581 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuFeNa | F-43m | 216 | cubic | -43m | 4,175.254092 | false |
[CIF]
data_MoIrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77806501
_cell_length_b 2.77806501
_cell_length_c 7.01124998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoIrW
_chemical_formula_sum 'Mo1 Ir1 W1'
_cell_volume 46.86092869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.38903252 0.80195828 7.00636650 1
Mo Mo1 1 0.00000000 0.00000000 2.26905286 1
W W2 1 0.00000001 1.60391657 4.74708059 1
[/CIF]
| IrMoW | P3m1 | 156 | trigonal | 3m | 16,726.144607 | false |
[CIF]
data_RuWBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96807202
_cell_length_b 4.47063304
_cell_length_c 5.48347273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuWBr2
_chemical_formula_sum 'Ru1 W1 Br2'
_cell_volume 72.76108160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 1.48403601 0.00000000 2.74173637 1
Ru Ru2 1 1.48403601 2.23531652 0.00000000 1
W W3 1 0.00000000 2.23531652 2.74173637 1
[/CIF]
| Br2RuW | Pmmm | 47 | orthorhombic | mmm | 10,149.266563 | false |
[CIF]
data_TlRe2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62347103
_cell_length_b 4.62347103
_cell_length_c 4.62347103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlRe2Ge
_chemical_formula_sum 'Tl1 Re2 Ge1'
_cell_volume 69.88587792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re1 1 3.26928772 3.26928772 3.26928772 1
Re Re2 1 4.90393158 4.90393158 4.90393158 1
Tl Tl3 1 1.63464386 1.63464386 1.63464386 1
[/CIF]
| GeRe2Tl | F-43m | 216 | cubic | -43m | 15,431.100532 | false |
[CIF]
data_FeMoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06444892
_cell_length_b 9.06444892
_cell_length_c 9.06444892
_cell_angle_alpha 17.60738488
_cell_angle_beta 17.60738488
_cell_angle_gamma 17.60738488
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoPt2
_chemical_formula_sum 'Fe1 Mo1 Pt2'
_cell_volume 59.48242226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 -0.00000000 -0.00000000 13.38266205 1
Pt Pt2 1 0.00000000 0.00000000 20.01304495 1
Pt Pt3 1 -0.00000000 0.00000000 6.75227915 1
[/CIF]
| FeMoPt2 | R-3m | 166 | trigonal | -3m | 15,129.971264 | false |
[CIF]
data_CaTeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10250149
_cell_length_b 6.05378104
_cell_length_c 4.36068614
_cell_angle_alpha 69.57722544
_cell_angle_beta 68.38211104
_cell_angle_gamma 42.04066352
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTeAu2
_chemical_formula_sum 'Ca1 Te1 Au2'
_cell_volume 99.55522914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.03507200 1.56556073 2.61899804 1
Au Au1 1 0.00000000 1.56556073 2.61899804 1
Ca Ca2 1 -0.00000000 0.00000000 -0.00000000 1
Te Te3 1 3.03507200 3.13112145 5.23799607 1
[/CIF]
| Au2CaTe | Fmmm | 69 | orthorhombic | mmm | 9,367.460256 | false |
[CIF]
data_CaSn2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81414968
_cell_length_b 3.73493824
_cell_length_c 8.77604661
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.00625722
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn2Br
_chemical_formula_sum 'Ca1 Sn2 Br1'
_cell_volume 123.47882569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.06244987 1.86746912 3.72086875 1
Ca Ca1 1 1.17553123 0.00000000 2.41088746 1
Sn Sn2 1 -1.01987410 1.86746912 8.58162810 1
Sn Sn3 1 0.97563539 0.00000000 6.95623801 1
[/CIF]
| BrCaSn2 | Pm | 6 | monoclinic | m | 4,806.329994 | false |
[CIF]
data_Li2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29163282
_cell_length_b 4.51140265
_cell_length_c 4.52668813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZnHg
_chemical_formula_sum 'Li2 Zn1 Hg1'
_cell_volume 67.22078008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.64581641 2.25570132 0.64214081 1
Li Li1 1 0.00000000 0.00000000 0.49459866 1
Li Li2 1 0.00000000 2.25570132 2.89692056 1
Zn Zn3 1 1.64581641 0.00000000 2.75637215 1
[/CIF]
| HgLi2Zn | Pmm2 | 25 | orthorhombic | mm2 | 6,913.121091 | false |
[CIF]
data_YPtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62630135
_cell_length_b 4.62630135
_cell_length_c 3.58509498
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.75758637
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPtCl2
_chemical_formula_sum 'Y1 Pt1 Cl2'
_cell_volume 76.64173198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.59581382 -1.67452809 1.79254749 1
Cl Cl1 1 1.59581382 1.67452809 1.79254749 1
Pt Pt2 1 3.19162763 -0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cl2PtY | Cmmm | 65 | orthorhombic | mmm | 7,689.262863 | false |
[CIF]
data_BaIn3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96799693
_cell_length_b 5.96799693
_cell_length_c 5.96799693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn3Te
_chemical_formula_sum 'Ba1 In3 Te1'
_cell_volume 212.56207120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 2.98399847 2.98399847 2.98399847 1
In In2 1 0.00000000 2.98399847 0.00000000 1
In In3 1 0.00000000 0.00000000 2.98399847 1
In In4 1 2.98399847 0.00000000 0.00000000 1
[/CIF]
| BaIn3Te | Pm-3m | 221 | cubic | m-3m | 4,760.496316 | false |
[CIF]
data_YCrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60093053
_cell_length_b 4.60093053
_cell_length_c 4.60093053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCrW2
_chemical_formula_sum 'Y1 Cr1 W2'
_cell_volume 68.86872293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 -0.00000000 -0.00000000 0.00000000 1
W W1 1 4.88002377 4.88002377 4.88002377 1
W W2 1 3.25334918 3.25334918 3.25334918 1
Y Y3 1 1.62667459 1.62667459 1.62667459 1
[/CIF]
| CrW2Y | F-43m | 216 | cubic | -43m | 12,262.851773 | false |
[CIF]
data_TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18011309
_cell_length_b 11.18011309
_cell_length_c 9.80458739
_cell_angle_alpha 115.34905726
_cell_angle_beta 115.34905726
_cell_angle_gamma 19.44081625
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2O5
_chemical_formula_sum 'Ti4 Fe8 O20'
_cell_volume 367.40527161
_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
Fe Fe0 1 6.85385284 0.00000000 7.39400006 1
Fe Fe1 1 19.93811269 -0.00000000 2.89289224 1
Fe Fe2 1 7.98593644 0.00000000 0.61618127 1
Fe Fe3 1 16.65708908 -0.00000000 1.22637560 1
Fe Fe4 1 1.12332267 0.00000000 7.60496507 1
Fe Fe5 1 9.79447531 -0.00000000 8.21515940 1
Fe Fe6 1 -2.15770094 0.00000000 5.93844843 1
Fe Fe7 1 10.92655891 -0.00000000 1.43734061 1
O O8 1 9.08404969 0.00000000 2.44712149 1
O O9 1 17.83028096 -0.00000000 6.77393733 1
O O10 1 5.49518250 0.00000000 8.72889960 1
O O11 1 18.62344970 0.00000000 4.31396252 1
O O12 1 18.70944566 0.00000000 1.22233950 1
O O13 1 5.48782335 0.00000000 5.47563116 1
O O14 1 3.19108444 -0.00000000 7.51501186 1
O O15 1 16.28468289 0.00000000 3.17971352 1
O O16 1 5.88624338 0.00000000 0.84167649 1
O O17 1 14.75360959 -0.00000000 5.28308117 1
O O18 1 3.02680216 0.00000000 3.54825950 1
O O19 1 11.89416837 0.00000000 7.98966419 1
O O20 1 1.49572886 0.00000000 5.65162715 1
O O21 1 14.58932731 -0.00000000 1.31632881 1
O O22 1 12.29258840 0.00000000 3.35570951 1
O O23 1 -0.92903391 0.00000000 7.60900117 1
O O24 1 -0.84303795 0.00000000 4.51737815 1
O O25 1 12.28522925 -0.00000000 0.10244108 1
O O26 1 -0.04986921 0.00000000 2.05740335 1
O O27 1 8.69636206 0.00000000 6.38421918 1
Ti Ti28 1 16.92030735 0.00000000 5.00276797 1
Ti Ti29 1 3.42033356 0.00000000 5.73420593 1
Ti Ti30 1 14.36007818 0.00000000 3.09713475 1
Ti Ti31 1 0.86010440 0.00000000 3.82857270 1
[/CIF]
| Fe8O20Ti4 | C2/m | 12 | monoclinic | 2/m | 4,330.790071 | false |
[CIF]
data_W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80194594
_cell_length_b 9.80194594
_cell_length_c 5.14219534
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W
_chemical_formula_sum W30
_cell_volume 494.05258544
_cell_formula_units_Z 30
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 4.90097297 4.90097297 2.57109767 1
W W1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 8.81744702 0.98449892 2.57109767 1
W W3 1 0.98449892 8.81744702 2.57109767 1
W W4 1 3.91647405 3.91647405 0.00000000 1
W W5 1 5.88547189 5.88547189 0.00000000 1
W W6 1 6.18285391 0.33222490 2.57109767 1
W W7 1 3.61909203 9.46972104 2.57109767 1
W W8 1 4.56874807 1.28188094 0.00000000 1
W W9 1 5.23319787 8.52006500 0.00000000 1
W W10 1 8.52006500 5.23319787 0.00000000 1
W W11 1 1.28188094 4.56874807 0.00000000 1
W W12 1 0.33222490 6.18285391 2.57109767 1
W W13 1 9.46972104 3.61909203 2.57109767 1
W W14 1 5.51237925 7.43704074 2.57109767 1
W W15 1 4.28956669 2.36490520 2.57109767 1
W W16 1 7.26587817 0.61140628 0.00000000 1
W W17 1 2.53606777 9.19053966 0.00000000 1
W W18 1 9.19053966 2.53606777 0.00000000 1
W W19 1 0.61140628 7.26587817 0.00000000 1
W W20 1 7.43704074 5.51237925 2.57109767 1
W W21 1 2.36490520 4.28956669 2.57109767 1
W W22 1 7.97391400 7.97391400 3.85007097 1
W W23 1 1.82803194 1.82803194 3.85007097 1
W W24 1 6.72900491 3.07294103 1.27897330 1
W W25 1 3.07294103 6.72900491 1.27897330 1
W W26 1 6.72900491 3.07294103 3.86322204 1
W W27 1 3.07294103 6.72900491 3.86322204 1
W W28 1 7.97391400 7.97391400 1.29212437 1
W W29 1 1.82803194 1.82803194 1.29212437 1
[/CIF]
| W30 | P4_2/mnm | 136 | tetragonal | 4/mmm | 18,536.903419 | false |
[CIF]
data_OsPdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24505123
_cell_length_b 4.24505123
_cell_length_c 4.24505123
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsPdSe
_chemical_formula_sum 'Os1 Pd1 Se1'
_cell_volume 54.09209585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.50085226 1.50085226 1.50085225 1
Pd Pd1 1 3.00170451 3.00170451 3.00170451 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsPdSe | F-43m | 216 | cubic | -43m | 11,530.614021 | false |
[CIF]
data_TiInMoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60227281
_cell_length_b 4.60227281
_cell_length_c 4.60227281
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInMoW
_chemical_formula_sum 'Ti1 In1 Mo1 W1'
_cell_volume 68.92901583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 3.25429831 3.25429831 3.25429831 1
Mo Mo1 1 1.62714915 1.62714915 1.62714916 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 4.88144746 4.88144746 4.88144747 1
[/CIF]
| InMoTiW | F-43m | 216 | cubic | -43m | 10,659.714491 | false |
[CIF]
data_Ge2BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38378105
_cell_length_b 4.38378105
_cell_length_c 4.38378105
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2BP
_chemical_formula_sum 'Ge2 B1 P1'
_cell_volume 59.57054427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 1.54990065 1.54990065 1.54990066 1
Ge Ge2 1 4.64970197 4.64970197 4.64970197 1
P P3 1 3.09980131 3.09980131 3.09980131 1
[/CIF]
| BGe2P | Fm-3m | 225 | cubic | m-3m | 5,214.462099 | false |
[CIF]
data_BaCe2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79369497
_cell_length_b 5.79369497
_cell_length_c 5.79369497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCe2In
_chemical_formula_sum 'Ba1 Ce2 In1'
_cell_volume 137.51557247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 4.09676100 4.09676100 4.09676100 1
Ce Ce1 1 2.04838050 2.04838050 2.04838050 1
Ce Ce2 1 6.14514150 6.14514150 6.14514150 1
In In3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaCe2In | Fm-3m | 225 | cubic | m-3m | 6,428.601436 | false |
[CIF]
data_TcPt2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74788565
_cell_length_b 3.95078375
_cell_length_c 5.48930971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcPt2Rh
_chemical_formula_sum 'Tc1 Pt2 Rh1'
_cell_volume 59.59360375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 1.37394282 1.97539187 1.34266506 1
Pt Pt1 1 1.37394282 1.97539187 4.14664465 1
Rh Rh2 1 0.00000000 0.00000000 2.74465486 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pt2RhTc | Pmmm | 47 | orthorhombic | mmm | 16,495.153069 | false |
[CIF]
data_YReTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53245442
_cell_length_b 3.53245442
_cell_length_c 6.55950416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReTe
_chemical_formula_sum 'Y1 Re1 Te1'
_cell_volume 70.88507089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.76622723 1.01973175 0.09341396 1
Te Te1 1 0.00000002 2.03946350 1.92016542 1
Y Y2 1 0.00000000 0.00000000 4.54592484 1
[/CIF]
| ReTeY | P3m1 | 156 | trigonal | 3m | 9,433.868262 | false |
[CIF]
data_BaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87023459
_cell_length_b 3.87023459
_cell_length_c 3.87023459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPt
_chemical_formula_sum 'Ba1 Pt1'
_cell_volume 57.97114380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 1.93511729 1.93511729 1.93511729 1
[/CIF]
| BaPt | Pm-3m | 221 | cubic | m-3m | 9,522.367872 | false |
[CIF]
data_KMgNbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75483008
_cell_length_b 4.75483008
_cell_length_c 4.75483008
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgNbRu
_chemical_formula_sum 'K1 Mg1 Nb1 Ru1'
_cell_volume 76.01337321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 1.68108630 1.68108630 1.68108630 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 3.36217259 3.36217259 3.36217259 1
Ru Ru3 1 5.04325889 5.04325889 5.04325889 1
[/CIF]
| KMgNbRu | F-43m | 216 | cubic | -43m | 5,622.55029 | false |
[CIF]
data_BaMn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08664935
_cell_length_b 5.08664935
_cell_length_c 5.08664935
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn2Sb
_chemical_formula_sum 'Ba1 Mn2 Sb1'
_cell_volume 93.06371901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.59680425 3.59680425 3.59680425 1
Mn Mn1 1 5.39520638 5.39520638 5.39520638 1
Mn Mn2 1 1.79840213 1.79840213 1.79840213 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaMn2Sb | Fm-3m | 225 | cubic | m-3m | 6,583.420817 | false |
[CIF]
data_TlV2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19821772
_cell_length_b 5.19821772
_cell_length_c 5.19821772
_cell_angle_alpha 133.17374715
_cell_angle_beta 133.17374715
_cell_angle_gamma 68.38142000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlV2Hg
_chemical_formula_sum 'Tl1 V2 Hg1'
_cell_volume 73.38094109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 4.29981859 1
Tl Tl1 1 0.00000000 2.06555411 2.14990929 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 2.06555411 -0.00000000 2.14990930 1
[/CIF]
| HgTlV2 | I-4m2 | 119 | tetragonal | -42m | 11,469.663306 | false |
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