# generated using pymatgen
data_TaW48S95
_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   TaW48S95
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.083335  0.792136  0.382589  1
  W  W2  1  0.001445  0.750660  0.515126  1
  W  W3  1  0.083333  0.873732  0.515450  1
  W  W4  1  -0.000125  0.500032  0.500308  1
  W  W5  1  0.083333  0.624810  0.506659  1
  W  W6  1  0.165222  0.750660  0.515127  1
  W  W7  1  0.250168  0.875054  0.506318  1
  W  W8  1  0.000065  0.249934  0.497830  1
  W  W9  1  0.083333  0.375079  0.498339  1
  W  W10  1  0.166791  0.500032  0.500308  1
  W  W11  1  0.249192  0.625767  0.502423  1
  W  W12  1  0.332122  0.750205  0.502094  1
  W  W13  1  0.416702  0.874782  0.499825  1
  W  W14  1  0.000373  -0.000987  0.502701  1
  W  W15  1  0.083333  0.124683  0.499385  1
  W  W16  1  0.166602  0.249934  0.497830  1
  W  W17  1  0.249974  0.375051  0.497723  1
  W  W18  1  0.333166  0.500333  0.498213  1
  W  W19  1  0.416347  0.625196  0.498681  1
  W  W20  1  0.499731  0.749905  0.498001  1
  W  W21  1  0.583333  0.874823  0.497910  1
  W  W22  1  0.166294  -0.000987  0.502701  1
  W  W23  1  0.249774  0.124747  0.498556  1
  W  W24  1  0.333234  0.249963  0.497186  1
  W  W25  1  0.416558  0.375144  0.496884  1
  W  W26  1  0.499929  0.500170  0.497108  1
  W  W27  1  0.583333  0.625065  0.497378  1
  W  W28  1  0.666936  0.749905  0.498001  1
  W  W29  1  0.749965  0.874782  0.499825  1
  W  W30  1  0.333238  0.000033  0.500135  1
  W  W31  1  0.416585  0.124975  0.497621  1
  W  W32  1  0.499967  0.250055  0.496698  1
  W  W33  1  0.583334  0.375131  0.496555  1
  W  W34  1  0.666738  0.500170  0.497108  1
  W  W35  1  0.750319  0.625196  0.498680  1
  W  W36  1  0.834544  0.750205  0.502094  1
  W  W37  1  0.916498  0.875054  0.506318  1
  W  W38  1  0.499934  -0.000142  0.498125  1
  W  W39  1  0.583333  0.124955  0.497228  1
  W  W40  1  0.666699  0.250055  0.496698  1
  W  W41  1  0.750108  0.375144  0.496883  1
  W  W42  1  0.833501  0.500333  0.498212  1
  W  W43  1  0.917474  0.625767  0.502422  1
  W  W44  1  0.666733  -0.000142  0.498125  1
  W  W45  1  0.750082  0.124975  0.497620  1
  W  W46  1  0.833433  0.249964  0.497186  1
  W  W47  1  0.916693  0.375051  0.497723  1
  W  W48  1  0.833428  0.000033  0.500135  1
  W  W49  1  0.916893  0.124748  0.498554  1
  S  S50  1  0.164410  0.911899  0.395532  1
  S  S51  1  0.083333  0.543254  0.391843  1
  S  S52  1  0.162879  0.670638  0.395584  1
  S  S53  1  0.243835  0.792451  0.395220  1
  S  S54  1  0.331728  0.915876  0.391455  1
  S  S55  1  0.083333  0.291830  0.387149  1
  S  S56  1  0.166463  0.417437  0.387896  1
  S  S57  1  0.248973  0.543302  0.389528  1
  S  S58  1  0.331542  0.667481  0.390300  1
  S  S59  1  0.414605  0.791472  0.389140  1
  S  S60  1  0.499375  0.916272  0.387700  1
  S  S61  1  0.083333  0.040035  0.390865  1
  S  S62  1  0.166327  0.166049  0.387754  1
  S  S63  1  0.249697  0.291688  0.386724  1
  S  S64  1  0.332875  0.417225  0.386788  1
  S  S65  1  0.416063  0.542246  0.387135  1
  S  S66  1  0.499376  0.666777  0.387110  1
  S  S67  1  0.583333  0.791480  0.387117  1
  S  S68  1  0.667291  0.916272  0.387700  1
  S  S69  1  0.248734  0.040165  0.389722  1
  S  S70  1  0.332814  0.166179  0.386977  1
  S  S71  1  0.416396  0.291688  0.386121  1
  S  S72  1  0.499801  0.416933  0.386035  1
  S  S73  1  0.583333  0.541911  0.386326  1
  S  S74  1  0.667291  0.666777  0.387110  1
  S  S75  1  0.752062  0.791472  0.389140  1
  S  S76  1  0.834939  0.915876  0.391455  1
  S  S77  1  0.415969  0.041121  0.387771  1
  S  S78  1  0.499830  0.166400  0.386382  1
  S  S79  1  0.583333  0.291690  0.385845  1
  S  S80  1  0.666866  0.416933  0.386035  1
  S  S81  1  0.750604  0.542246  0.387135  1
  S  S82  1  0.835125  0.667481  0.390300  1
  S  S83  1  0.922831  0.792452  0.395220  1
  S  S84  1  0.002257  0.911899  0.395532  1
  S  S85  1  0.583333  0.041227  0.387051  1
  S  S86  1  0.666837  0.166400  0.386382  1
  S  S87  1  0.750270  0.291689  0.386121  1
  S  S88  1  0.833792  0.417225  0.386788  1
  S  S89  1  0.917693  0.543302  0.389528  1
  S  S90  1  0.003788  0.670639  0.395583  1
  S  S91  1  0.750697  0.041122  0.387770  1
  S  S92  1  0.833852  0.166179  0.386977  1
  S  S93  1  0.916969  0.291688  0.386724  1
  S  S94  1  0.000204  0.417437  0.387896  1
  S  S95  1  0.917933  0.040165  0.389722  1
  S  S96  1  0.000339  0.166050  0.387754  1
  S  S97  1  0.083333  0.791638  0.629656  1
  S  S98  1  0.169931  0.918376  0.619109  1
  S  S99  1  0.083333  0.539335  0.612943  1
  S  S100  1  0.166948  0.663462  0.619074  1
  S  S101  1  0.253358  0.793060  0.618740  1
  S  S102  1  0.335707  0.917686  0.612530  1
  S  S103  1  0.083333  0.291542  0.608686  1
  S  S104  1  0.166988  0.415909  0.609532  1
  S  S105  1  0.250750  0.541162  0.610815  1
  S  S106  1  0.334021  0.666417  0.611526  1
  S  S107  1  0.417524  0.791308  0.610400  1
  S  S108  1  0.500686  0.916698  0.609295  1
  S  S109  1  0.083334  0.042248  0.612109  1
  S  S110  1  0.166808  0.166965  0.609295  1
  S  S111  1  0.250185  0.291592  0.608267  1
  S  S112  1  0.333565  0.416554  0.608263  1
  S  S113  1  0.416987  0.541501  0.608705  1
  S  S114  1  0.500312  0.666578  0.608679  1
  S  S115  1  0.583333  0.791464  0.608496  1
  S  S116  1  0.665981  0.916698  0.609295  1
  S  S117  1  0.250288  0.042385  0.610957  1
  S  S118  1  0.333492  0.166908  0.608439  1
  S  S119  1  0.416770  0.291764  0.607582  1
  S  S120  1  0.500074  0.416649  0.607529  1
  S  S121  1  0.583333  0.541626  0.607894  1
  S  S122  1  0.666355  0.666578  0.608679  1
  S  S123  1  0.749143  0.791308  0.610400  1
  S  S124  1  0.830960  0.917686  0.612530  1
  S  S125  1  0.417289  0.042227  0.609333  1
  S  S126  1  0.500120  0.166951  0.607863  1
  S  S127  1  0.583333  0.291805  0.607333  1
  S  S128  1  0.666593  0.416649  0.607529  1
  S  S129  1  0.749680  0.541501  0.608705  1
  S  S130  1  0.832646  0.666417  0.611526  1
  S  S131  1  0.913310  0.793060  0.618740  1
  S  S132  1  -0.003265  0.918376  0.619109  1
  S  S133  1  0.583333  0.041861  0.608479  1
  S  S134  1  0.666546  0.166951  0.607863  1
  S  S135  1  0.749897  0.291765  0.607582  1
  S  S136  1  0.833102  0.416554  0.608263  1
  S  S137  1  0.915917  0.541162  0.610815  1
  S  S138  1  -0.000282  0.663463  0.619073  1
  S  S139  1  0.749377  0.042227  0.609333  1
  S  S140  1  0.833175  0.166908  0.608439  1
  S  S141  1  0.916481  0.291592  0.608266  1
  S  S142  1  -0.000321  0.415909  0.609532  1
  S  S143  1  0.916379  0.042385  0.610956  1
  S  S144  1  -0.000142  0.166966  0.609295  1
