# 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  0.749992  0.500000  1
  W  W2  1  0.084689  0.877991  0.500000  1
  W  W3  1  -0.000000  0.499436  0.500004  1
  W  W4  1  0.085688  0.622475  0.500002  1
  W  W5  1  0.170332  0.749520  0.500000  1
  W  W6  1  0.250492  0.875294  0.500000  1
  W  W7  1  -0.000000  0.249556  0.500002  1
  W  W8  1  0.083502  0.374361  0.500002  1
  W  W9  1  0.166029  0.499150  0.500001  1
  W  W10  1  0.250120  0.625011  0.500001  1
  W  W11  1  0.333769  0.750924  0.500000  1
  W  W12  1  0.417087  0.875323  0.500000  1
  W  W13  1  -0.000000  0.000009  0.500000  1
  W  W14  1  0.083523  0.124912  0.500000  1
  W  W15  1  0.166748  0.249677  0.500000  1
  W  W16  1  0.250018  0.374750  0.500001  1
  W  W17  1  0.333393  0.499905  0.500001  1
  W  W18  1  0.416804  0.625228  0.500001  1
  W  W19  1  0.500000  0.750370  0.500000  1
  W  W20  1  0.582913  0.875323  0.500000  1
  W  W21  1  0.167836  -0.000113  0.500000  1
  W  W22  1  0.250258  0.125041  0.500000  1
  W  W23  1  0.333434  0.250012  0.500000  1
  W  W24  1  0.416607  0.375027  0.500001  1
  W  W25  1  0.500000  0.500200  0.500001  1
  W  W26  1  0.583196  0.625228  0.500002  1
  W  W27  1  0.666231  0.750924  0.500001  1
  W  W28  1  0.749508  0.875294  0.500000  1
  W  W29  1  0.333690  0.000406  0.500000  1
  W  W30  1  0.416870  0.125190  0.500000  1
  W  W31  1  0.500000  0.250065  0.500000  1
  W  W32  1  0.583393  0.375027  0.500002  1
  W  W33  1  0.666607  0.499905  0.500004  1
  W  W34  1  0.749880  0.625011  0.500003  1
  W  W35  1  0.829668  0.749520  0.500001  1
  W  W36  1  0.915311  0.877991  0.500000  1
  W  W37  1  0.500000  0.000238  0.500000  1
  W  W38  1  0.583130  0.125190  0.500000  1
  W  W39  1  0.666566  0.250012  0.500001  1
  W  W40  1  0.749982  0.374750  0.500004  1
  W  W41  1  0.833972  0.499150  0.500004  1
  W  W42  1  0.914312  0.622475  0.500004  1
  W  W43  1  0.666310  0.000406  0.500000  1
  W  W44  1  0.749742  0.125041  0.500000  1
  W  W45  1  0.833252  0.249678  0.500002  1
  W  W46  1  0.916498  0.374361  0.500004  1
  W  W47  1  0.832164  -0.000113  0.500000  1
  W  W48  1  0.916477  0.124912  0.500000  1
  S  S49  1  0.081705  0.790851  0.395745  1
  S  S50  1  0.167874  0.917195  0.388332  1
  S  S51  1  0.083277  0.540443  0.388349  1
  S  S52  1  0.167203  0.666427  0.389510  1
  S  S53  1  0.251105  0.792340  0.388304  1
  S  S54  1  0.333788  0.917010  0.389562  1
  S  S55  1  0.083317  0.291166  0.389372  1
  S  S56  1  0.166700  0.416091  0.389288  1
  S  S57  1  0.249855  0.541398  0.389733  1
  S  S58  1  0.333549  0.666996  0.389643  1
  S  S59  1  0.416996  0.792055  0.389220  1
  S  S60  1  0.500000  0.917057  0.389167  1
  S  S61  1  0.083723  0.041581  0.389687  1
  S  S62  1  0.166813  0.166476  0.389368  1
  S  S63  1  0.250027  0.291497  0.389437  1
  S  S64  1  0.333276  0.416623  0.389442  1
  S  S65  1  0.416640  0.541821  0.389480  1
  S  S66  1  0.500000  0.666946  0.389417  1
  S  S67  1  0.583004  0.792055  0.389219  1
  S  S68  1  0.666212  0.917010  0.389562  1
  S  S69  1  0.250496  0.041928  0.389224  1
  S  S70  1  0.333475  0.166737  0.389422  1
  S  S71  1  0.416727  0.291730  0.389441  1
  S  S72  1  0.500000  0.416816  0.389550  1
  S  S73  1  0.583360  0.541821  0.389480  1
  S  S74  1  0.666451  0.666996  0.389642  1
  S  S75  1  0.748895  0.792340  0.388303  1
  S  S76  1  0.832126  0.917195  0.388332  1
  S  S77  1  0.416886  0.041923  0.389316  1
  S  S78  1  0.500000  0.166858  0.389313  1
  S  S79  1  0.583273  0.291730  0.389441  1
  S  S80  1  0.666724  0.416623  0.389441  1
  S  S81  1  0.750145  0.541398  0.389732  1
  S  S82  1  0.832797  0.666427  0.389509  1
  S  S83  1  0.918295  0.790851  0.395745  1
  S  S84  1  -0.000000  0.917138  0.389502  1
  S  S85  1  0.583114  0.041923  0.389316  1
  S  S86  1  0.666525  0.166737  0.389422  1
  S  S87  1  0.749974  0.291497  0.389437  1
  S  S88  1  0.833300  0.416091  0.389287  1
  S  S89  1  0.916723  0.540443  0.388348  1
  S  S90  1  0.000000  0.668281  0.395781  1
  S  S91  1  0.749504  0.041927  0.389223  1
  S  S92  1  0.833187  0.166476  0.389368  1
  S  S93  1  0.916683  0.291166  0.389372  1
  S  S94  1  -0.000000  0.416004  0.389673  1
  S  S95  1  0.916277  0.041581  0.389687  1
  S  S96  1  0.000000  0.166324  0.389436  1
  S  S97  1  0.081705  0.790851  0.604254  1
  S  S98  1  0.167874  0.917195  0.611668  1
  S  S99  1  0.083277  0.540443  0.611648  1
  S  S100  1  0.167203  0.666426  0.610489  1
  S  S101  1  0.251105  0.792340  0.611696  1
  S  S102  1  0.333788  0.917010  0.610438  1
  S  S103  1  0.083317  0.291167  0.610628  1
  S  S104  1  0.166700  0.416091  0.610710  1
  S  S105  1  0.249855  0.541398  0.610266  1
  S  S106  1  0.333549  0.666996  0.610356  1
  S  S107  1  0.416996  0.792055  0.610780  1
  S  S108  1  0.500000  0.917057  0.610833  1
  S  S109  1  0.083723  0.041581  0.610313  1
  S  S110  1  0.166813  0.166476  0.610632  1
  S  S111  1  0.250026  0.291497  0.610562  1
  S  S112  1  0.333276  0.416623  0.610557  1
  S  S113  1  0.416640  0.541821  0.610519  1
  S  S114  1  0.500000  0.666946  0.610582  1
  S  S115  1  0.583004  0.792055  0.610780  1
  S  S116  1  0.666213  0.917010  0.610438  1
  S  S117  1  0.250496  0.041928  0.610776  1
  S  S118  1  0.333475  0.166737  0.610577  1
  S  S119  1  0.416727  0.291731  0.610558  1
  S  S120  1  0.500000  0.416816  0.610449  1
  S  S121  1  0.583360  0.541821  0.610518  1
  S  S122  1  0.666451  0.666996  0.610355  1
  S  S123  1  0.748895  0.792340  0.611696  1
  S  S124  1  0.832126  0.917195  0.611668  1
  S  S125  1  0.416886  0.041923  0.610683  1
  S  S126  1  0.500000  0.166858  0.610686  1
  S  S127  1  0.583273  0.291731  0.610558  1
  S  S128  1  0.666724  0.416624  0.610558  1
  S  S129  1  0.750145  0.541398  0.610264  1
  S  S130  1  0.832797  0.666426  0.610488  1
  S  S131  1  0.918295  0.790851  0.604254  1
  S  S132  1  -0.000000  0.917138  0.610498  1
  S  S133  1  0.583114  0.041923  0.610684  1
  S  S134  1  0.666525  0.166737  0.610577  1
  S  S135  1  0.749974  0.291497  0.610561  1
  S  S136  1  0.833300  0.416091  0.610709  1
  S  S137  1  0.916723  0.540443  0.611648  1
  S  S138  1  -0.000000  0.668281  0.604217  1
  S  S139  1  0.749504  0.041928  0.610776  1
  S  S140  1  0.833187  0.166476  0.610632  1
  S  S141  1  0.916683  0.291166  0.610629  1
  S  S142  1  -0.000000  0.416004  0.610325  1
  S  S143  1  0.916277  0.041581  0.610313  1
  S  S144  1  0.000000  0.166324  0.610564  1
