# generated using pymatgen
data_CuW47S96
_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   CuW47S96
_chemical_formula_sum   'Cu1 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
  Cu  Cu1  1  -0.000000  0.748866  0.499998  1
  W  W2  1  0.086144  0.875361  0.500000  1
  W  W3  1  -0.000000  0.497958  0.500001  1
  W  W4  1  0.082089  0.622457  0.500000  1
  W  W5  1  0.168043  0.752064  0.500000  1
  W  W6  1  0.251567  0.875951  0.500000  1
  W  W7  1  0.000000  0.249272  0.500001  1
  W  W8  1  0.083405  0.373927  0.500001  1
  W  W9  1  0.167098  0.498744  0.500000  1
  W  W10  1  0.249440  0.625254  0.500000  1
  W  W11  1  0.334357  0.750318  0.500000  1
  W  W12  1  0.417101  0.875572  0.500000  1
  W  W13  1  0.000000  -0.000530  0.500002  1
  W  W14  1  0.083414  0.124591  0.500002  1
  W  W15  1  0.166778  0.249532  0.500001  1
  W  W16  1  0.250192  0.374519  0.500000  1
  W  W17  1  0.333196  0.500131  0.500000  1
  W  W18  1  0.416552  0.625249  0.499999  1
  W  W19  1  0.500000  0.750322  0.499999  1
  W  W20  1  0.582899  0.875572  0.499999  1
  W  W21  1  0.167556  0.000832  0.500001  1
  W  W22  1  0.250411  0.125295  0.500001  1
  W  W23  1  0.333519  0.250119  0.499999  1
  W  W24  1  0.416683  0.375243  0.499998  1
  W  W25  1  0.500000  0.500221  0.499998  1
  W  W26  1  0.583448  0.625249  0.499998  1
  W  W27  1  0.665644  0.750318  0.499998  1
  W  W28  1  0.748432  0.875952  0.499999  1
  W  W29  1  0.333966  0.000613  0.500000  1
  W  W30  1  0.416848  0.125465  0.500000  1
  W  W31  1  0.500000  0.250381  0.499999  1
  W  W32  1  0.583317  0.375243  0.499999  1
  W  W33  1  0.666804  0.500131  0.499999  1
  W  W34  1  0.750559  0.625254  0.500001  1
  W  W35  1  0.831957  0.752064  0.500000  1
  W  W36  1  0.913856  0.875361  0.500000  1
  W  W37  1  0.500000  0.000602  0.500000  1
  W  W38  1  0.583152  0.125465  0.500000  1
  W  W39  1  0.666480  0.250120  0.499999  1
  W  W40  1  0.749808  0.374519  0.500001  1
  W  W41  1  0.832902  0.498744  0.499999  1
  W  W42  1  0.917911  0.622457  0.500000  1
  W  W43  1  0.666034  0.000612  0.500000  1
  W  W44  1  0.749589  0.125295  0.500002  1
  W  W45  1  0.833222  0.249532  0.500003  1
  W  W46  1  0.916595  0.373927  0.500002  1
  W  W47  1  0.832444  0.000831  0.500001  1
  W  W48  1  0.916586  0.124591  0.500003  1
  S  S49  1  0.088341  0.794338  0.388037  1
  S  S50  1  0.168484  0.917978  0.389178  1
  S  S51  1  0.083688  0.539313  0.389241  1
  S  S52  1  0.165163  0.667350  0.390468  1
  S  S53  1  0.251950  0.792470  0.389280  1
  S  S54  1  0.334304  0.917457  0.388936  1
  S  S55  1  0.083367  0.290803  0.389165  1
  S  S56  1  0.166835  0.415650  0.389170  1
  S  S57  1  0.249794  0.541798  0.389309  1
  S  S58  1  0.333020  0.666807  0.389307  1
  S  S59  1  0.417161  0.792129  0.389125  1
  S  S60  1  0.500000  0.917301  0.389110  1
  S  S61  1  0.083312  0.041316  0.389223  1
  S  S62  1  0.166722  0.166342  0.389209  1
  S  S63  1  0.250082  0.291348  0.389200  1
  S  S64  1  0.333298  0.416772  0.389284  1
  S  S65  1  0.416597  0.541882  0.389355  1
  S  S66  1  0.500000  0.666855  0.389310  1
  S  S67  1  0.582839  0.792129  0.389126  1
  S  S68  1  0.665696  0.917457  0.388936  1
  S  S69  1  0.250689  0.042241  0.389097  1
  S  S70  1  0.333578  0.166976  0.389135  1
  S  S71  1  0.416714  0.291993  0.389224  1
  S  S72  1  0.500000  0.416942  0.389249  1
  S  S73  1  0.583403  0.541882  0.389355  1
  S  S74  1  0.666980  0.666806  0.389308  1
  S  S75  1  0.748050  0.792470  0.389281  1
  S  S76  1  0.831516  0.917978  0.389179  1
  S  S77  1  0.416958  0.042286  0.389092  1
  S  S78  1  0.500000  0.167158  0.389165  1
  S  S79  1  0.583287  0.291993  0.389226  1
  S  S80  1  0.666702  0.416772  0.389284  1
  S  S81  1  0.750206  0.541798  0.389309  1
  S  S82  1  0.834837  0.667350  0.390468  1
  S  S83  1  0.911659  0.794338  0.388038  1
  S  S84  1  0.000000  0.915302  0.390384  1
  S  S85  1  0.583042  0.042286  0.389092  1
  S  S86  1  0.666422  0.166977  0.389137  1
  S  S87  1  0.749917  0.291348  0.389201  1
  S  S88  1  0.833165  0.415650  0.389169  1
  S  S89  1  0.916312  0.539313  0.389241  1
  S  S90  1  -0.000000  0.660998  0.387970  1
  S  S91  1  0.749311  0.042241  0.389097  1
  S  S92  1  0.833278  0.166342  0.389209  1
  S  S93  1  0.916633  0.290803  0.389164  1
  S  S94  1  0.000000  0.415104  0.388973  1
  S  S95  1  0.916688  0.041316  0.389223  1
  S  S96  1  0.000000  0.166075  0.389246  1
  S  S97  1  0.088341  0.794338  0.611963  1
  S  S98  1  0.168484  0.917978  0.610821  1
  S  S99  1  0.083688  0.539313  0.610758  1
  S  S100  1  0.165163  0.667350  0.609532  1
  S  S101  1  0.251950  0.792470  0.610720  1
  S  S102  1  0.334305  0.917457  0.611063  1
  S  S103  1  0.083367  0.290803  0.610834  1
  S  S104  1  0.166835  0.415650  0.610830  1
  S  S105  1  0.249792  0.541799  0.610691  1
  S  S106  1  0.333019  0.666807  0.610693  1
  S  S107  1  0.417161  0.792128  0.610875  1
  S  S108  1  0.500000  0.917301  0.610890  1
  S  S109  1  0.083312  0.041316  0.610775  1
  S  S110  1  0.166722  0.166342  0.610789  1
  S  S111  1  0.250083  0.291348  0.610798  1
  S  S112  1  0.333298  0.416772  0.610717  1
  S  S113  1  0.416596  0.541882  0.610647  1
  S  S114  1  0.500000  0.666855  0.610692  1
  S  S115  1  0.582839  0.792129  0.610875  1
  S  S116  1  0.665696  0.917457  0.611064  1
  S  S117  1  0.250688  0.042242  0.610903  1
  S  S118  1  0.333578  0.166977  0.610863  1
  S  S119  1  0.416713  0.291993  0.610775  1
  S  S120  1  0.500000  0.416942  0.610753  1
  S  S121  1  0.583404  0.541882  0.610647  1
  S  S122  1  0.666981  0.666807  0.610694  1
  S  S123  1  0.748050  0.792470  0.610720  1
  S  S124  1  0.831516  0.917979  0.610821  1
  S  S125  1  0.416958  0.042286  0.610908  1
  S  S126  1  0.500000  0.167158  0.610835  1
  S  S127  1  0.583286  0.291993  0.610776  1
  S  S128  1  0.666702  0.416772  0.610717  1
  S  S129  1  0.750208  0.541799  0.610692  1
  S  S130  1  0.834837  0.667350  0.609533  1
  S  S131  1  0.911659  0.794338  0.611963  1
  S  S132  1  0.000000  0.915302  0.609616  1
  S  S133  1  0.583042  0.042286  0.610908  1
  S  S134  1  0.666422  0.166976  0.610864  1
  S  S135  1  0.749918  0.291348  0.610799  1
  S  S136  1  0.833165  0.415650  0.610830  1
  S  S137  1  0.916312  0.539313  0.610758  1
  S  S138  1  -0.000000  0.660997  0.612030  1
  S  S139  1  0.749311  0.042241  0.610902  1
  S  S140  1  0.833278  0.166342  0.610789  1
  S  S141  1  0.916633  0.290803  0.610834  1
  S  S142  1  -0.000000  0.415103  0.611025  1
  S  S143  1  0.916688  0.041316  0.610775  1
  S  S144  1  -0.000000  0.166075  0.610752  1
