# generated using pymatgen
data_W47S96I
_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   W47S96I
_chemical_formula_sum   'W47 S96 I1'
_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
  W  W1  1  0.087193  0.878788  0.500001  1
  W  W2  1  0.000000  0.497271  0.500002  1
  W  W3  1  0.083331  0.619776  0.500001  1
  W  W4  1  0.174253  0.750759  0.500002  1
  W  W5  1  0.252193  0.876139  0.500004  1
  W  W6  1  0.000000  0.249615  0.499996  1
  W  W7  1  0.083571  0.373638  0.499997  1
  W  W8  1  0.167769  0.497995  0.500000  1
  W  W9  1  0.250201  0.624235  0.500002  1
  W  W10  1  0.335262  0.749799  0.500004  1
  W  W11  1  0.417516  0.875262  0.500006  1
  W  W12  1  -0.000000  0.000959  0.500001  1
  W  W13  1  0.083490  0.125284  0.499998  1
  W  W14  1  0.166990  0.249687  0.499996  1
  W  W15  1  0.250529  0.374181  0.499998  1
  W  W16  1  0.333580  0.499343  0.499999  1
  W  W17  1  0.417138  0.624506  0.500001  1
  W  W18  1  0.500000  0.749536  0.500004  1
  W  W19  1  0.582483  0.875262  0.500007  1
  W  W20  1  0.167760  0.001435  0.500001  1
  W  W21  1  0.250445  0.125639  0.499998  1
  W  W22  1  0.333625  0.249974  0.499998  1
  W  W23  1  0.416924  0.374751  0.499998  1
  W  W24  1  0.500000  0.499542  0.500000  1
  W  W25  1  0.582863  0.624505  0.500002  1
  W  W26  1  0.664738  0.749799  0.500006  1
  W  W27  1  0.747807  0.876139  0.500006  1
  W  W28  1  0.334093  0.000835  0.500002  1
  W  W29  1  0.416945  0.125384  0.500002  1
  W  W30  1  0.500001  0.250182  0.500002  1
  W  W31  1  0.583077  0.374751  0.500000  1
  W  W32  1  0.666420  0.499344  0.500001  1
  W  W33  1  0.749800  0.624235  0.500003  1
  W  W34  1  0.825747  0.750759  0.500003  1
  W  W35  1  0.912807  0.878787  0.500002  1
  W  W36  1  0.500000  0.000464  0.500005  1
  W  W37  1  0.583054  0.125384  0.500003  1
  W  W38  1  0.666375  0.249974  0.500002  1
  W  W39  1  0.749471  0.374180  0.500001  1
  W  W40  1  0.832231  0.497994  0.500002  1
  W  W41  1  0.916670  0.619775  0.500002  1
  W  W42  1  0.665906  0.000835  0.500004  1
  W  W43  1  0.749555  0.125639  0.500003  1
  W  W44  1  0.833010  0.249686  0.500001  1
  W  W45  1  0.916429  0.373638  0.499999  1
  W  W46  1  0.832240  0.001435  0.500004  1
  W  W47  1  0.916510  0.125284  0.500001  1
  S  S48  1  0.096516  0.796243  0.384129  1
  S  S49  1  0.169555  0.919052  0.388573  1
  S  S50  1  0.084173  0.537524  0.388577  1
  S  S51  1  0.166514  0.666333  0.390614  1
  S  S52  1  0.254813  0.792961  0.388076  1
  S  S53  1  0.334930  0.917660  0.388992  1
  S  S54  1  0.083543  0.290800  0.388959  1
  S  S55  1  0.167177  0.415024  0.389002  1
  S  S56  1  0.250495  0.540832  0.389090  1
  S  S57  1  0.333894  0.665945  0.389304  1
  S  S58  1  0.417758  0.791712  0.388963  1
  S  S59  1  0.499999  0.917201  0.388880  1
  S  S60  1  0.083515  0.042261  0.389094  1
  S  S61  1  0.166855  0.166720  0.389005  1
  S  S62  1  0.250348  0.291224  0.388965  1
  S  S63  1  0.333694  0.416137  0.389052  1
  S  S64  1  0.416813  0.541146  0.389165  1
  S  S65  1  0.500000  0.666235  0.388873  1
  S  S66  1  0.582241  0.791711  0.388964  1
  S  S67  1  0.665069  0.917660  0.388991  1
  S  S68  1  0.250932  0.042734  0.388979  1
  S  S69  1  0.333763  0.166956  0.388984  1
  S  S70  1  0.416781  0.291627  0.389005  1
  S  S71  1  0.500001  0.416433  0.388971  1
  S  S72  1  0.583187  0.541147  0.389165  1
  S  S73  1  0.666107  0.665945  0.389305  1
  S  S74  1  0.745187  0.792961  0.388077  1
  S  S75  1  0.830445  0.919052  0.388573  1
  S  S76  1  0.417059  0.042285  0.388958  1
  S  S77  1  0.499998  0.167065  0.389007  1
  S  S78  1  0.583221  0.291626  0.389004  1
  S  S79  1  0.666306  0.416137  0.389051  1
  S  S80  1  0.749505  0.540832  0.389090  1
  S  S81  1  0.833487  0.666333  0.390615  1
  S  S82  1  0.903483  0.796243  0.384130  1
  S  S83  1  -0.000000  0.917263  0.389506  1
  S  S84  1  0.582939  0.042285  0.388955  1
  S  S85  1  0.666237  0.166957  0.388982  1
  S  S86  1  0.749653  0.291223  0.388964  1
  S  S87  1  0.832823  0.415024  0.389002  1
  S  S88  1  0.915827  0.537524  0.388577  1
  S  S89  1  -0.000000  0.659557  0.390926  1
  S  S90  1  0.749068  0.042734  0.388979  1
  S  S91  1  0.833145  0.166720  0.389003  1
  S  S92  1  0.916457  0.290800  0.388959  1
  S  S93  1  -0.000000  0.414580  0.388858  1
  S  S94  1  0.916484  0.042261  0.389094  1
  S  S95  1  -0.000000  0.166624  0.389075  1
  S  S96  1  0.096516  0.796243  0.615869  1
  S  S97  1  0.169554  0.919053  0.611424  1
  S  S98  1  0.084173  0.537524  0.611423  1
  S  S99  1  0.166514  0.666332  0.609385  1
  S  S100  1  0.254813  0.792961  0.611923  1
  S  S101  1  0.334930  0.917661  0.611007  1
  S  S102  1  0.083543  0.290801  0.611039  1
  S  S103  1  0.167177  0.415023  0.610997  1
  S  S104  1  0.250495  0.540833  0.610911  1
  S  S105  1  0.333894  0.665945  0.610693  1
  S  S106  1  0.417758  0.791711  0.611035  1
  S  S107  1  0.500000  0.917202  0.611119  1
  S  S108  1  0.083515  0.042262  0.610904  1
  S  S109  1  0.166855  0.166721  0.610994  1
  S  S110  1  0.250346  0.291222  0.611035  1
  S  S111  1  0.333693  0.416137  0.610950  1
  S  S112  1  0.416814  0.541147  0.610833  1
  S  S113  1  0.500000  0.666235  0.611124  1
  S  S114  1  0.582241  0.791711  0.611035  1
  S  S115  1  0.665069  0.917661  0.611006  1
  S  S116  1  0.250932  0.042735  0.611017  1
  S  S117  1  0.333762  0.166956  0.611017  1
  S  S118  1  0.416781  0.291628  0.610997  1
  S  S119  1  0.500000  0.416434  0.611030  1
  S  S120  1  0.583186  0.541147  0.610833  1
  S  S121  1  0.666106  0.665945  0.610694  1
  S  S122  1  0.745186  0.792961  0.611925  1
  S  S123  1  0.830446  0.919052  0.611424  1
  S  S124  1  0.417060  0.042284  0.611040  1
  S  S125  1  0.500000  0.167065  0.610991  1
  S  S126  1  0.583221  0.291627  0.610997  1
  S  S127  1  0.666306  0.416137  0.610949  1
  S  S128  1  0.749504  0.540832  0.610910  1
  S  S129  1  0.833487  0.666333  0.609384  1
  S  S130  1  0.903484  0.796243  0.615870  1
  S  S131  1  0.000000  0.917264  0.610493  1
  S  S132  1  0.582940  0.042284  0.611039  1
  S  S133  1  0.666238  0.166956  0.611017  1
  S  S134  1  0.749654  0.291222  0.611034  1
  S  S135  1  0.832824  0.415023  0.610997  1
  S  S136  1  0.915827  0.537523  0.611423  1
  S  S137  1  0.000000  0.659556  0.609074  1
  S  S138  1  0.749069  0.042734  0.611016  1
  S  S139  1  0.833145  0.166721  0.610993  1
  S  S140  1  0.916457  0.290800  0.611038  1
  S  S141  1  0.000000  0.414579  0.611138  1
  S  S142  1  0.916485  0.042262  0.610903  1
  S  S143  1  -0.000000  0.166626  0.610919  1
  I  I144  1  0.000000  0.767024  0.500001  1
