# generated using pymatgen
data_TiW48S95
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW48S95
_chemical_formula_sum   'Ti1 W48 S95'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti1  1  0.053332  0.806792  0.374461  1
  W  W2  1  0.000575  0.748795  0.515704  1
  W  W3  1  0.084934  0.875071  0.515962  1
  W  W4  1  0.000162  0.500120  0.500877  1
  W  W5  1  0.083338  0.625660  0.505704  1
  W  W6  1  0.161962  0.752322  0.507805  1
  W  W7  1  0.249564  0.874606  0.505823  1
  W  W8  1  0.000434  0.249946  0.498673  1
  W  W9  1  0.083601  0.375130  0.499143  1
  W  W10  1  0.166845  0.500278  0.500164  1
  W  W11  1  0.249022  0.626050  0.500650  1
  W  W12  1  0.331886  0.750094  0.500548  1
  W  W13  1  0.416781  0.874589  0.500062  1
  W  W14  1  0.001432  0.999097  0.502600  1
  W  W15  1  0.083831  0.124793  0.500255  1
  W  W16  1  0.166999  0.249999  0.498919  1
  W  W17  1  0.250180  0.375128  0.498259  1
  W  W18  1  0.333026  0.500460  0.497817  1
  W  W19  1  0.416213  0.625147  0.497654  1
  W  W20  1  0.499551  0.749818  0.497814  1
  W  W21  1  0.583692  0.874566  0.498321  1
  W  W22  1  0.166743  0.999329  0.503816  1
  W  W23  1  0.250312  0.124815  0.499850  1
  W  W24  1  0.333627  0.249963  0.498074  1
  W  W25  1  0.416736  0.375111  0.497047  1
  W  W26  1  0.499851  0.500074  0.496622  1
  W  W27  1  0.583163  0.624947  0.496996  1
  W  W28  1  0.666873  0.749654  0.497995  1
  W  W29  1  0.750829  0.874324  0.499608  1
  W  W30  1  0.333634  0.999756  0.501235  1
  W  W31  1  0.417034  0.124785  0.498725  1
  W  W32  1  0.500317  0.249888  0.497273  1
  W  W33  1  0.583497  0.374972  0.496578  1
  W  W34  1  0.666677  0.500003  0.497028  1
  W  W35  1  0.750124  0.624908  0.498726  1
  W  W36  1  0.834649  0.749415  0.501837  1
  W  W37  1  0.917555  0.874474  0.505342  1
  W  W38  1  0.500394  0.999631  0.499028  1
  W  W39  1  0.583848  0.124676  0.497946  1
  W  W40  1  0.667115  0.249810  0.497107  1
  W  W41  1  0.750270  0.374958  0.497184  1
  W  W42  1  0.833495  0.500097  0.498702  1
  W  W43  1  0.917145  0.625423  0.503020  1
  W  W44  1  0.667362  0.999498  0.498544  1
  W  W45  1  0.750692  0.124637  0.497986  1
  W  W46  1  0.833827  0.249834  0.497674  1
  W  W47  1  0.916962  0.375046  0.498457  1
  W  W48  1  0.834416  0.999468  0.499866  1
  W  W49  1  0.917415  0.124658  0.498892  1
  S  S50  1  0.164772  0.912892  0.396735  1
  S  S51  1  0.083280  0.543486  0.391832  1
  S  S52  1  0.162869  0.670680  0.393971  1
  S  S53  1  0.244142  0.792505  0.394024  1
  S  S54  1  0.331726  0.915831  0.391941  1
  S  S55  1  0.083750  0.291800  0.388159  1
  S  S56  1  0.166549  0.417333  0.388430  1
  S  S57  1  0.248778  0.543089  0.388736  1
  S  S58  1  0.331512  0.667481  0.388767  1
  S  S59  1  0.414846  0.791717  0.388650  1
  S  S60  1  0.499700  0.916252  0.388388  1
  S  S61  1  0.084427  0.040478  0.391410  1
  S  S62  1  0.166966  0.166153  0.388950  1
  S  S63  1  0.250008  0.291604  0.387641  1
  S  S64  1  0.332913  0.417046  0.386939  1
  S  S65  1  0.415959  0.542024  0.386475  1
  S  S66  1  0.499401  0.666827  0.386563  1
  S  S67  1  0.583353  0.791459  0.387238  1
  S  S68  1  0.667753  0.915977  0.388092  1
  S  S69  1  0.249357  0.040306  0.391009  1
  S  S70  1  0.333274  0.166073  0.388145  1
  S  S71  1  0.416652  0.291450  0.386690  1
  S  S72  1  0.499897  0.416644  0.385924  1
  S  S73  1  0.583358  0.541740  0.386022  1
  S  S74  1  0.667252  0.666585  0.386999  1
  S  S75  1  0.752068  0.790973  0.389135  1
  S  S76  1  0.835709  0.915432  0.390885  1
  S  S77  1  0.416315  0.040934  0.388932  1
  S  S78  1  0.500168  0.166088  0.387259  1
  S  S79  1  0.583644  0.291337  0.386230  1
  S  S80  1  0.667073  0.416679  0.386119  1
  S  S81  1  0.750688  0.541916  0.387326  1
  S  S82  1  0.835021  0.666673  0.390339  1
  S  S83  1  0.922629  0.791621  0.392499  1
  S  S84  1  0.003145  0.912280  0.392837  1
  S  S85  1  0.583743  0.040972  0.387832  1
  S  S86  1  0.667269  0.166056  0.386957  1
  S  S87  1  0.750648  0.291456  0.386526  1
  S  S88  1  0.834061  0.417031  0.387325  1
  S  S89  1  0.917761  0.542999  0.390178  1
  S  S90  1  0.002853  0.670126  0.396358  1
  S  S91  1  0.751293  0.040757  0.388106  1
  S  S92  1  0.834312  0.166072  0.387420  1
  S  S93  1  0.917423  0.291696  0.387483  1
  S  S94  1  0.000497  0.417430  0.388718  1
  S  S95  1  0.918723  0.040247  0.389837  1
  S  S96  1  0.000957  0.166163  0.388490  1
  S  S97  1  0.083184  0.791608  0.625699  1
  S  S98  1  0.170660  0.918425  0.620452  1
  S  S99  1  0.083885  0.540246  0.612769  1
  S  S100  1  0.167538  0.667187  0.615262  1
  S  S101  1  0.250019  0.790597  0.615182  1
  S  S102  1  0.335398  0.916766  0.612834  1
  S  S103  1  0.083632  0.291643  0.609624  1
  S  S104  1  0.167275  0.416346  0.609897  1
  S  S105  1  0.250590  0.541895  0.610142  1
  S  S106  1  0.333719  0.666424  0.609981  1
  S  S107  1  0.416846  0.790962  0.609998  1
  S  S108  1  0.500928  0.916277  0.609761  1
  S  S109  1  0.083408  0.042308  0.612973  1
  S  S110  1  0.167210  0.167051  0.610426  1
  S  S111  1  0.250623  0.291816  0.609108  1
  S  S112  1  0.333823  0.416896  0.608322  1
  S  S113  1  0.416885  0.541658  0.607989  1
  S  S114  1  0.499915  0.666358  0.608085  1
  S  S115  1  0.583231  0.791098  0.608570  1
  S  S116  1  0.666833  0.916197  0.609372  1
  S  S117  1  0.251023  0.042421  0.612163  1
  S  S118  1  0.334074  0.167012  0.609525  1
  S  S119  1  0.417229  0.291903  0.608124  1
  S  S120  1  0.500232  0.416739  0.607375  1
  S  S121  1  0.583088  0.541547  0.607513  1
  S  S122  1  0.666046  0.666328  0.608545  1
  S  S123  1  0.749507  0.790796  0.610160  1
  S  S124  1  0.832419  0.916905  0.611896  1
  S  S125  1  0.417771  0.041905  0.610369  1
  S  S126  1  0.500701  0.166838  0.608618  1
  S  S127  1  0.583734  0.291754  0.607599  1
  S  S128  1  0.666600  0.416557  0.607554  1
  S  S129  1  0.749417  0.541294  0.608837  1
  S  S130  1  0.832206  0.666234  0.611884  1
  S  S131  1  0.913845  0.792488  0.618191  1
  S  S132  1  0.997742  0.917949  0.618533  1
  S  S133  1  0.584048  0.041526  0.609138  1
  S  S134  1  0.667196  0.166669  0.608302  1
  S  S135  1  0.750201  0.291610  0.607969  1
  S  S136  1  0.833079  0.416387  0.608758  1
  S  S137  1  0.915945  0.540745  0.611402  1
  S  S138  1  0.999814  0.662807  0.620077  1
  S  S139  1  0.750380  0.041644  0.609347  1
  S  S140  1  0.833650  0.166683  0.608784  1
  S  S141  1  0.916708  0.291562  0.608930  1
  S  S142  1  0.999979  0.416077  0.610237  1
  S  S143  1  0.917230  0.042002  0.610845  1
  S  S144  1  0.000119  0.166902  0.609983  1
