# generated using pymatgen
data_SiW47S96
_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   SiW47S96
_chemical_formula_sum   'Si1 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
  Si  Si1  1  -0.000000  0.749971  0.500000  1
  W  W2  1  0.084865  0.877443  0.500000  1
  W  W3  1  -0.000000  0.500192  0.500000  1
  W  W4  1  0.085017  0.622638  0.500000  1
  W  W5  1  0.169913  0.749888  0.500000  1
  W  W6  1  0.249865  0.874937  0.500000  1
  W  W7  1  0.000000  0.249609  0.500000  1
  W  W8  1  0.084078  0.374354  0.500000  1
  W  W9  1  0.165730  0.499258  0.500000  1
  W  W10  1  0.250313  0.624887  0.500000  1
  W  W11  1  0.333604  0.750912  0.500000  1
  W  W12  1  0.417485  0.874922  0.500000  1
  W  W13  1  -0.000000  0.000263  0.500000  1
  W  W14  1  0.082672  0.124851  0.500000  1
  W  W15  1  0.166466  0.250411  0.500000  1
  W  W16  1  0.249086  0.374911  0.500000  1
  W  W17  1  0.333523  0.500567  0.500000  1
  W  W18  1  0.416310  0.624851  0.500000  1
  W  W19  1  0.500000  0.750581  0.500000  1
  W  W20  1  0.582515  0.874922  0.500000  1
  W  W21  1  0.167838  -0.000376  0.500000  1
  W  W22  1  0.250629  0.124538  0.500000  1
  W  W23  1  0.333360  0.249985  0.500000  1
  W  W24  1  0.417469  0.374914  0.500000  1
  W  W25  1  0.500000  0.500297  0.500000  1
  W  W26  1  0.583690  0.624851  0.500000  1
  W  W27  1  0.666396  0.750912  0.500000  1
  W  W28  1  0.750135  0.874937  0.500000  1
  W  W29  1  0.333594  0.000721  0.500000  1
  W  W30  1  0.416098  0.124637  0.500000  1
  W  W31  1  0.500000  0.250784  0.500000  1
  W  W32  1  0.582531  0.374914  0.500000  1
  W  W33  1  0.666477  0.500567  0.500000  1
  W  W34  1  0.749687  0.624887  0.500000  1
  W  W35  1  0.830087  0.749888  0.500000  1
  W  W36  1  0.915135  0.877443  0.500000  1
  W  W37  1  0.500000  -0.000042  0.500000  1
  W  W38  1  0.583902  0.124637  0.500000  1
  W  W39  1  0.666640  0.249985  0.500000  1
  W  W40  1  0.750914  0.374911  0.500000  1
  W  W41  1  0.834270  0.499258  0.500000  1
  W  W42  1  0.914983  0.622638  0.500000  1
  W  W43  1  0.666406  0.000721  0.500000  1
  W  W44  1  0.749371  0.124538  0.500000  1
  W  W45  1  0.833534  0.250411  0.500000  1
  W  W46  1  0.915922  0.374354  0.500000  1
  W  W47  1  0.832162  -0.000376  0.500000  1
  W  W48  1  0.917328  0.124851  0.500000  1
  S  S49  1  0.081599  0.790772  0.394977  1
  S  S50  1  0.167678  0.916962  0.388211  1
  S  S51  1  0.083151  0.540748  0.388175  1
  S  S52  1  0.167042  0.666478  0.389848  1
  S  S53  1  0.250881  0.792247  0.388199  1
  S  S54  1  0.333793  0.916911  0.389856  1
  S  S55  1  0.083093  0.291338  0.389271  1
  S  S56  1  0.166551  0.416440  0.388994  1
  S  S57  1  0.249665  0.541452  0.389762  1
  S  S58  1  0.333417  0.667019  0.389674  1
  S  S59  1  0.416920  0.791841  0.389208  1
  S  S60  1  0.500000  0.916883  0.389186  1
  S  S61  1  0.083741  0.041503  0.389763  1
  S  S62  1  0.166692  0.166561  0.389898  1
  S  S63  1  0.249964  0.291676  0.389650  1
  S  S64  1  0.333336  0.416648  0.390006  1
  S  S65  1  0.416726  0.541797  0.389268  1
  S  S66  1  0.500000  0.666760  0.389770  1
  S  S67  1  0.583080  0.791841  0.389208  1
  S  S68  1  0.666207  0.916911  0.389856  1
  S  S69  1  0.250285  0.041717  0.389117  1
  S  S70  1  0.333293  0.166684  0.389546  1
  S  S71  1  0.416597  0.291730  0.389500  1
  S  S72  1  0.500000  0.417112  0.389253  1
  S  S73  1  0.583274  0.541797  0.389268  1
  S  S74  1  0.666583  0.667019  0.389674  1
  S  S75  1  0.749119  0.792247  0.388199  1
  S  S76  1  0.832322  0.916962  0.388211  1
  S  S77  1  0.416940  0.041627  0.389272  1
  S  S78  1  0.500000  0.166743  0.390006  1
  S  S79  1  0.583403  0.291730  0.389500  1
  S  S80  1  0.666664  0.416648  0.390006  1
  S  S81  1  0.750335  0.541452  0.389762  1
  S  S82  1  0.832958  0.666478  0.389848  1
  S  S83  1  0.918401  0.790772  0.394977  1
  S  S84  1  -0.000000  0.917015  0.389853  1
  S  S85  1  0.583060  0.041627  0.389272  1
  S  S86  1  0.666707  0.166684  0.389546  1
  S  S87  1  0.750036  0.291676  0.389650  1
  S  S88  1  0.833449  0.416440  0.388994  1
  S  S89  1  0.916849  0.540748  0.388175  1
  S  S90  1  0.000000  0.668450  0.394956  1
  S  S91  1  0.749715  0.041717  0.389118  1
  S  S92  1  0.833308  0.166561  0.389898  1
  S  S93  1  0.916907  0.291338  0.389271  1
  S  S94  1  0.000000  0.416105  0.390017  1
  S  S95  1  0.916259  0.041503  0.389763  1
  S  S96  1  -0.000000  0.166570  0.389108  1
  S  S97  1  0.081599  0.790772  0.605023  1
  S  S98  1  0.167678  0.916962  0.611789  1
  S  S99  1  0.083151  0.540748  0.611825  1
  S  S100  1  0.167042  0.666478  0.610152  1
  S  S101  1  0.250881  0.792247  0.611801  1
  S  S102  1  0.333793  0.916911  0.610144  1
  S  S103  1  0.083093  0.291338  0.610729  1
  S  S104  1  0.166551  0.416440  0.611006  1
  S  S105  1  0.249665  0.541452  0.610238  1
  S  S106  1  0.333417  0.667019  0.610326  1
  S  S107  1  0.416920  0.791841  0.610792  1
  S  S108  1  0.500000  0.916883  0.610814  1
  S  S109  1  0.083741  0.041503  0.610237  1
  S  S110  1  0.166692  0.166561  0.610102  1
  S  S111  1  0.249964  0.291676  0.610350  1
  S  S112  1  0.333336  0.416648  0.609994  1
  S  S113  1  0.416726  0.541797  0.610732  1
  S  S114  1  0.500000  0.666760  0.610230  1
  S  S115  1  0.583080  0.791841  0.610792  1
  S  S116  1  0.666207  0.916911  0.610144  1
  S  S117  1  0.250285  0.041717  0.610882  1
  S  S118  1  0.333293  0.166684  0.610454  1
  S  S119  1  0.416597  0.291730  0.610500  1
  S  S120  1  0.500000  0.417112  0.610747  1
  S  S121  1  0.583274  0.541797  0.610732  1
  S  S122  1  0.666583  0.667019  0.610326  1
  S  S123  1  0.749119  0.792247  0.611801  1
  S  S124  1  0.832322  0.916962  0.611789  1
  S  S125  1  0.416940  0.041627  0.610728  1
  S  S126  1  0.500000  0.166743  0.609994  1
  S  S127  1  0.583403  0.291730  0.610500  1
  S  S128  1  0.666664  0.416648  0.609994  1
  S  S129  1  0.750335  0.541452  0.610238  1
  S  S130  1  0.832958  0.666478  0.610152  1
  S  S131  1  0.918401  0.790772  0.605023  1
  S  S132  1  0.000000  0.917015  0.610147  1
  S  S133  1  0.583060  0.041627  0.610728  1
  S  S134  1  0.666707  0.166684  0.610454  1
  S  S135  1  0.750036  0.291676  0.610350  1
  S  S136  1  0.833449  0.416440  0.611006  1
  S  S137  1  0.916849  0.540748  0.611825  1
  S  S138  1  0.000000  0.668450  0.605044  1
  S  S139  1  0.749715  0.041717  0.610882  1
  S  S140  1  0.833308  0.166561  0.610102  1
  S  S141  1  0.916907  0.291338  0.610729  1
  S  S142  1  -0.000000  0.416105  0.609983  1
  S  S143  1  0.916259  0.041503  0.610237  1
  S  S144  1  0.000000  0.166570  0.610892  1
