# generated using pymatgen
data_HfW47S96
_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   HfW47S96
_chemical_formula_sum   'Hf1 W47 S96'
_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
  Hf  Hf1  1  -0.000000  0.750066  0.500000  1
  W  W2  1  0.085533  0.876787  0.500000  1
  W  W3  1  0.000000  0.498381  0.500000  1
  W  W4  1  0.083961  0.622415  0.500000  1
  W  W5  1  0.169498  0.750815  0.500000  1
  W  W6  1  0.251447  0.875835  0.500000  1
  W  W7  1  0.000000  0.249604  0.500000  1
  W  W8  1  0.083491  0.374124  0.500000  1
  W  W9  1  0.167151  0.498722  0.500000  1
  W  W10  1  0.250110  0.624929  0.500000  1
  W  W11  1  0.334576  0.750319  0.500000  1
  W  W12  1  0.417170  0.875453  0.500000  1
  W  W13  1  -0.000000  0.000108  0.500000  1
  W  W14  1  0.083444  0.125053  0.500000  1
  W  W15  1  0.166837  0.249727  0.500000  1
  W  W16  1  0.250300  0.374469  0.500000  1
  W  W17  1  0.333499  0.499810  0.500000  1
  W  W18  1  0.416796  0.624974  0.500000  1
  W  W19  1  0.500000  0.750180  0.500000  1
  W  W20  1  0.582830  0.875453  0.500000  1
  W  W21  1  0.167680  0.000966  0.500000  1
  W  W22  1  0.250420  0.125371  0.500000  1
  W  W23  1  0.333563  0.250001  0.500000  1
  W  W24  1  0.416765  0.374949  0.500000  1
  W  W25  1  0.500000  0.499937  0.500000  1
  W  W26  1  0.583204  0.624974  0.500000  1
  W  W27  1  0.665423  0.750319  0.500000  1
  W  W28  1  0.748553  0.875835  0.500000  1
  W  W29  1  0.333976  0.000598  0.500000  1
  W  W30  1  0.416869  0.125310  0.500000  1
  W  W31  1  0.500000  0.250117  0.500000  1
  W  W32  1  0.583235  0.374949  0.500000  1
  W  W33  1  0.666501  0.499810  0.500000  1
  W  W34  1  0.749890  0.624929  0.500000  1
  W  W35  1  0.830502  0.750815  0.500000  1
  W  W36  1  0.914467  0.876787  0.500000  1
  W  W37  1  0.500000  0.000448  0.500000  1
  W  W38  1  0.583131  0.125310  0.500000  1
  W  W39  1  0.666437  0.250001  0.500000  1
  W  W40  1  0.749700  0.374469  0.500000  1
  W  W41  1  0.832849  0.498722  0.500000  1
  W  W42  1  0.916039  0.622415  0.500000  1
  W  W43  1  0.666024  0.000598  0.500000  1
  W  W44  1  0.749580  0.125371  0.500000  1
  W  W45  1  0.833163  0.249727  0.500000  1
  W  W46  1  0.916509  0.374124  0.500000  1
  W  W47  1  0.832320  0.000966  0.500000  1
  W  W48  1  0.916556  0.125053  0.500000  1
  S  S49  1  0.088201  0.794130  0.388234  1
  S  S50  1  0.168443  0.918129  0.389153  1
  S  S51  1  0.083865  0.539543  0.389179  1
  S  S52  1  0.166693  0.666660  0.389996  1
  S  S53  1  0.252215  0.792364  0.389127  1
  S  S54  1  0.334307  0.917361  0.389030  1
  S  S55  1  0.083419  0.291080  0.389149  1
  S  S56  1  0.166966  0.415683  0.389143  1
  S  S57  1  0.250158  0.541383  0.389373  1
  S  S58  1  0.333598  0.666703  0.389350  1
  S  S59  1  0.417303  0.792051  0.389047  1
  S  S60  1  0.500000  0.917170  0.389048  1
  S  S61  1  0.083533  0.041839  0.389332  1
  S  S62  1  0.166801  0.166615  0.389194  1
  S  S63  1  0.250186  0.291333  0.389160  1
  S  S64  1  0.333472  0.416507  0.389252  1
  S  S65  1  0.416728  0.541613  0.389281  1
  S  S66  1  0.500000  0.666681  0.389255  1
  S  S67  1  0.582697  0.792052  0.389047  1
  S  S68  1  0.665693  0.917361  0.389030  1
  S  S69  1  0.250773  0.042341  0.389078  1
  S  S70  1  0.333634  0.166886  0.389120  1
  S  S71  1  0.416767  0.291727  0.389188  1
  S  S72  1  0.500000  0.416657  0.389232  1
  S  S73  1  0.583272  0.541613  0.389281  1
  S  S74  1  0.666402  0.666703  0.389350  1
  S  S75  1  0.747785  0.792364  0.389127  1
  S  S76  1  0.831557  0.918129  0.389153  1
  S  S77  1  0.416992  0.042136  0.389065  1
  S  S78  1  0.500000  0.166914  0.389128  1
  S  S79  1  0.583233  0.291727  0.389188  1
  S  S80  1  0.666528  0.416507  0.389252  1
  S  S81  1  0.749842  0.541383  0.389373  1
  S  S82  1  0.833307  0.666660  0.389996  1
  S  S83  1  0.911799  0.794130  0.388234  1
  S  S84  1  -0.000000  0.916707  0.389977  1
  S  S85  1  0.583008  0.042136  0.389065  1
  S  S86  1  0.666366  0.166886  0.389120  1
  S  S87  1  0.749814  0.291333  0.389159  1
  S  S88  1  0.833034  0.415683  0.389143  1
  S  S89  1  0.916135  0.539543  0.389179  1
  S  S90  1  0.000000  0.661767  0.388285  1
  S  S91  1  0.749227  0.042341  0.389078  1
  S  S92  1  0.833199  0.166615  0.389194  1
  S  S93  1  0.916581  0.291080  0.389149  1
  S  S94  1  0.000000  0.415413  0.389102  1
  S  S95  1  0.916467  0.041839  0.389332  1
  S  S96  1  0.000000  0.166493  0.389207  1
  S  S97  1  0.088201  0.794130  0.611766  1
  S  S98  1  0.168443  0.918129  0.610847  1
  S  S99  1  0.083865  0.539543  0.610821  1
  S  S100  1  0.166693  0.666660  0.610004  1
  S  S101  1  0.252215  0.792364  0.610873  1
  S  S102  1  0.334307  0.917361  0.610970  1
  S  S103  1  0.083419  0.291080  0.610851  1
  S  S104  1  0.166966  0.415683  0.610857  1
  S  S105  1  0.250158  0.541383  0.610627  1
  S  S106  1  0.333598  0.666703  0.610650  1
  S  S107  1  0.417303  0.792051  0.610953  1
  S  S108  1  0.500000  0.917170  0.610952  1
  S  S109  1  0.083533  0.041839  0.610668  1
  S  S110  1  0.166801  0.166615  0.610806  1
  S  S111  1  0.250186  0.291333  0.610841  1
  S  S112  1  0.333472  0.416507  0.610748  1
  S  S113  1  0.416728  0.541613  0.610719  1
  S  S114  1  0.500000  0.666681  0.610745  1
  S  S115  1  0.582697  0.792051  0.610953  1
  S  S116  1  0.665693  0.917361  0.610970  1
  S  S117  1  0.250773  0.042341  0.610922  1
  S  S118  1  0.333634  0.166886  0.610880  1
  S  S119  1  0.416767  0.291727  0.610812  1
  S  S120  1  0.500000  0.416657  0.610768  1
  S  S121  1  0.583272  0.541613  0.610719  1
  S  S122  1  0.666402  0.666703  0.610650  1
  S  S123  1  0.747785  0.792364  0.610873  1
  S  S124  1  0.831557  0.918129  0.610847  1
  S  S125  1  0.416992  0.042136  0.610935  1
  S  S126  1  0.500000  0.166914  0.610872  1
  S  S127  1  0.583233  0.291727  0.610812  1
  S  S128  1  0.666528  0.416507  0.610748  1
  S  S129  1  0.749842  0.541383  0.610627  1
  S  S130  1  0.833307  0.666660  0.610004  1
  S  S131  1  0.911799  0.794130  0.611766  1
  S  S132  1  0.000000  0.916707  0.610023  1
  S  S133  1  0.583008  0.042136  0.610935  1
  S  S134  1  0.666366  0.166886  0.610880  1
  S  S135  1  0.749814  0.291333  0.610841  1
  S  S136  1  0.833034  0.415683  0.610857  1
  S  S137  1  0.916135  0.539543  0.610821  1
  S  S138  1  -0.000000  0.661767  0.611715  1
  S  S139  1  0.749227  0.042341  0.610922  1
  S  S140  1  0.833199  0.166615  0.610806  1
  S  S141  1  0.916581  0.291080  0.610851  1
  S  S142  1  -0.000000  0.415413  0.610899  1
  S  S143  1  0.916467  0.041839  0.610668  1
  S  S144  1  -0.000000  0.166493  0.610794  1
