# 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  0.750003  0.500000  1
  W  W2  1  0.084797  0.877996  0.500000  1
  W  W3  1  -0.000000  0.499283  0.500000  1
  W  W4  1  0.085606  0.622401  0.500000  1
  W  W5  1  0.170361  0.749627  0.500000  1
  W  W6  1  0.250580  0.875396  0.500000  1
  W  W7  1  -0.000000  0.249530  0.500000  1
  W  W8  1  0.083467  0.374235  0.500000  1
  W  W9  1  0.166172  0.499022  0.500000  1
  W  W10  1  0.250276  0.624912  0.500000  1
  W  W11  1  0.333913  0.750946  0.500000  1
  W  W12  1  0.417127  0.875441  0.500000  1
  W  W13  1  -0.000000  0.000205  0.500000  1
  W  W14  1  0.083551  0.124931  0.500000  1
  W  W15  1  0.166766  0.249684  0.500000  1
  W  W16  1  0.250048  0.374612  0.500000  1
  W  W17  1  0.333379  0.499821  0.500000  1
  W  W18  1  0.416828  0.625223  0.500000  1
  W  W19  1  0.500000  0.750440  0.500000  1
  W  W20  1  0.582873  0.875441  0.500000  1
  W  W21  1  0.167854  0.000076  0.500000  1
  W  W22  1  0.250342  0.125107  0.500000  1
  W  W23  1  0.333448  0.249951  0.500000  1
  W  W24  1  0.416689  0.374953  0.500000  1
  W  W25  1  0.500000  0.500105  0.500000  1
  W  W26  1  0.583172  0.625223  0.500000  1
  W  W27  1  0.666087  0.750946  0.500000  1
  W  W28  1  0.749420  0.875396  0.500000  1
  W  W29  1  0.333816  0.000488  0.500000  1
  W  W30  1  0.416837  0.125195  0.500000  1
  W  W31  1  0.500000  0.250061  0.500000  1
  W  W32  1  0.583311  0.374953  0.500000  1
  W  W33  1  0.666621  0.499821  0.500000  1
  W  W34  1  0.749724  0.624912  0.500000  1
  W  W35  1  0.829639  0.749627  0.500000  1
  W  W36  1  0.915203  0.877996  0.500000  1
  W  W37  1  0.500000  0.000363  0.500000  1
  W  W38  1  0.583163  0.125195  0.500000  1
  W  W39  1  0.666552  0.249951  0.500000  1
  W  W40  1  0.749952  0.374612  0.500000  1
  W  W41  1  0.833828  0.499022  0.500000  1
  W  W42  1  0.914394  0.622401  0.500000  1
  W  W43  1  0.666184  0.000488  0.500000  1
  W  W44  1  0.749658  0.125107  0.500000  1
  W  W45  1  0.833234  0.249684  0.500000  1
  W  W46  1  0.916533  0.374235  0.500000  1
  W  W47  1  0.832146  0.000076  0.500000  1
  W  W48  1  0.916449  0.124931  0.500000  1
  S  S49  1  0.081758  0.790895  0.395658  1
  S  S50  1  0.167917  0.917327  0.388264  1
  S  S51  1  0.083341  0.540347  0.388306  1
  S  S52  1  0.167248  0.666400  0.389552  1
  S  S53  1  0.251202  0.792368  0.388250  1
  S  S54  1  0.333871  0.917112  0.389367  1
  S  S55  1  0.083341  0.291118  0.389201  1
  S  S56  1  0.166679  0.415975  0.389186  1
  S  S57  1  0.249910  0.541299  0.389552  1
  S  S58  1  0.333646  0.667021  0.389511  1
  S  S59  1  0.417039  0.792166  0.389092  1
  S  S60  1  0.500000  0.917138  0.389037  1
  S  S61  1  0.083770  0.041684  0.389494  1
  S  S62  1  0.166825  0.166506  0.389233  1
  S  S63  1  0.250054  0.291400  0.389236  1
  S  S64  1  0.333324  0.416541  0.389319  1
  S  S65  1  0.416628  0.541795  0.389393  1
  S  S66  1  0.500000  0.666961  0.389311  1
  S  S67  1  0.582961  0.792166  0.389092  1
  S  S68  1  0.666129  0.917112  0.389367  1
  S  S69  1  0.250584  0.041974  0.389107  1
  S  S70  1  0.333528  0.166756  0.389200  1
  S  S71  1  0.416696  0.291690  0.389260  1
  S  S72  1  0.500000  0.416745  0.389342  1
  S  S73  1  0.583372  0.541795  0.389393  1
  S  S74  1  0.666354  0.667021  0.389511  1
  S  S75  1  0.748798  0.792368  0.388251  1
  S  S76  1  0.832083  0.917327  0.388264  1
  S  S77  1  0.416900  0.041983  0.389113  1
  S  S78  1  0.500000  0.166828  0.389179  1
  S  S79  1  0.583304  0.291690  0.389260  1
  S  S80  1  0.666676  0.416541  0.389319  1
  S  S81  1  0.750090  0.541299  0.389552  1
  S  S82  1  0.832752  0.666400  0.389552  1
  S  S83  1  0.918242  0.790895  0.395658  1
  S  S84  1  -0.000000  0.917209  0.389547  1
  S  S85  1  0.583100  0.041983  0.389114  1
  S  S86  1  0.666472  0.166756  0.389200  1
  S  S87  1  0.749946  0.291400  0.389236  1
  S  S88  1  0.833321  0.415975  0.389186  1
  S  S89  1  0.916659  0.540347  0.388306  1
  S  S90  1  -0.000000  0.668234  0.395693  1
  S  S91  1  0.749416  0.041974  0.389107  1
  S  S92  1  0.833175  0.166506  0.389233  1
  S  S93  1  0.916659  0.291118  0.389201  1
  S  S94  1  -0.000000  0.415874  0.389462  1
  S  S95  1  0.916230  0.041684  0.389494  1
  S  S96  1  -0.000000  0.166301  0.389306  1
  S  S97  1  0.081758  0.790895  0.604342  1
  S  S98  1  0.167917  0.917327  0.611736  1
  S  S99  1  0.083341  0.540347  0.611694  1
  S  S100  1  0.167248  0.666400  0.610448  1
  S  S101  1  0.251202  0.792368  0.611748  1
  S  S102  1  0.333871  0.917112  0.610632  1
  S  S103  1  0.083341  0.291118  0.610799  1
  S  S104  1  0.166679  0.415975  0.610814  1
  S  S105  1  0.249910  0.541299  0.610448  1
  S  S106  1  0.333646  0.667021  0.610489  1
  S  S107  1  0.417039  0.792166  0.610908  1
  S  S108  1  0.500000  0.917138  0.610963  1
  S  S109  1  0.083770  0.041684  0.610507  1
  S  S110  1  0.166825  0.166506  0.610767  1
  S  S111  1  0.250054  0.291400  0.610764  1
  S  S112  1  0.333324  0.416541  0.610681  1
  S  S113  1  0.416628  0.541795  0.610607  1
  S  S114  1  0.500000  0.666961  0.610689  1
  S  S115  1  0.582961  0.792166  0.610908  1
  S  S116  1  0.666129  0.917112  0.610633  1
  S  S117  1  0.250584  0.041974  0.610893  1
  S  S118  1  0.333528  0.166756  0.610800  1
  S  S119  1  0.416696  0.291690  0.610740  1
  S  S120  1  0.500000  0.416745  0.610658  1
  S  S121  1  0.583372  0.541795  0.610607  1
  S  S122  1  0.666354  0.667021  0.610489  1
  S  S123  1  0.748798  0.792368  0.611749  1
  S  S124  1  0.832083  0.917327  0.611736  1
  S  S125  1  0.416900  0.041983  0.610886  1
  S  S126  1  0.500000  0.166828  0.610821  1
  S  S127  1  0.583304  0.291690  0.610740  1
  S  S128  1  0.666676  0.416541  0.610681  1
  S  S129  1  0.750090  0.541299  0.610448  1
  S  S130  1  0.832752  0.666400  0.610448  1
  S  S131  1  0.918242  0.790895  0.604342  1
  S  S132  1  0.000000  0.917209  0.610454  1
  S  S133  1  0.583100  0.041983  0.610887  1
  S  S134  1  0.666472  0.166756  0.610800  1
  S  S135  1  0.749946  0.291400  0.610764  1
  S  S136  1  0.833321  0.415975  0.610814  1
  S  S137  1  0.916659  0.540347  0.611694  1
  S  S138  1  -0.000000  0.668234  0.604307  1
  S  S139  1  0.749416  0.041974  0.610893  1
  S  S140  1  0.833175  0.166506  0.610767  1
  S  S141  1  0.916659  0.291118  0.610799  1
  S  S142  1  -0.000000  0.415874  0.610538  1
  S  S143  1  0.916230  0.041684  0.610507  1
  S  S144  1  0.000000  0.166301  0.610694  1
