# generated using pymatgen
data_W48S95I
_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   W48S95I
_chemical_formula_sum   'W48 S95 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  -0.002390  0.748806  0.491337  1
  W  W2  1  0.083333  0.877445  0.491144  1
  W  W3  1  -0.000134  0.500091  0.499915  1
  W  W4  1  0.083333  0.625134  0.495876  1
  W  W5  1  0.169057  0.748806  0.491337  1
  W  W6  1  0.249881  0.874934  0.496247  1
  W  W7  1  0.000012  0.250192  0.501925  1
  W  W8  1  0.083333  0.375133  0.501554  1
  W  W9  1  0.166801  0.500091  0.499915  1
  W  W10  1  0.250699  0.624568  0.498235  1
  W  W11  1  0.334095  0.749708  0.498637  1
  W  W12  1  0.416648  0.874843  0.500447  1
  W  W13  1  -0.000116  0.000766  0.497964  1
  W  W14  1  0.083333  0.125381  0.500512  1
  W  W15  1  0.166655  0.250192  0.501925  1
  W  W16  1  0.250051  0.375110  0.501915  1
  W  W17  1  0.333515  0.499875  0.501374  1
  W  W18  1  0.416960  0.624852  0.501038  1
  W  W19  1  0.500162  0.749912  0.501659  1
  W  W20  1  0.583333  0.874862  0.501778  1
  W  W21  1  0.166783  0.000766  0.497964  1
  W  W22  1  0.250055  0.125248  0.501201  1
  W  W23  1  0.333335  0.250078  0.502432  1
  W  W24  1  0.416733  0.374985  0.502699  1
  W  W25  1  0.500083  0.499955  0.502380  1
  W  W26  1  0.583333  0.624904  0.502125  1
  W  W27  1  0.666505  0.749912  0.501659  1
  W  W28  1  0.750019  0.874843  0.500447  1
  W  W29  1  0.333202  0.000039  0.500133  1
  W  W30  1  0.416601  0.124981  0.502054  1
  W  W31  1  0.500025  0.249954  0.502981  1
  W  W32  1  0.583334  0.374935  0.503068  1
  W  W33  1  0.666584  0.499954  0.502380  1
  W  W34  1  0.749707  0.624852  0.501038  1
  W  W35  1  0.832572  0.749708  0.498637  1
  W  W36  1  0.916785  0.874934  0.496248  1
  W  W37  1  0.499966  -0.000092  0.501634  1
  W  W38  1  0.583333  0.124903  0.502444  1
  W  W39  1  0.666641  0.249954  0.502981  1
  W  W40  1  0.749934  0.374985  0.502699  1
  W  W41  1  0.833151  0.499875  0.501374  1
  W  W42  1  0.915968  0.624568  0.498236  1
  W  W43  1  0.666700  -0.000092  0.501634  1
  W  W44  1  0.750066  0.124981  0.502054  1
  W  W45  1  0.833331  0.250079  0.502431  1
  W  W46  1  0.916615  0.375110  0.501915  1
  W  W47  1  0.833465  0.000039  0.500133  1
  W  W48  1  0.916612  0.125249  0.501201  1
  S  S49  1  0.169001  0.919579  0.384363  1
  S  S50  1  0.083333  0.540442  0.387847  1
  S  S51  1  0.168636  0.663571  0.384390  1
  S  S52  1  0.254162  0.791798  0.384700  1
  S  S53  1  0.334601  0.917174  0.388278  1
  S  S54  1  0.083333  0.291736  0.391076  1
  S  S55  1  0.166825  0.416177  0.390429  1
  S  S56  1  0.250881  0.540530  0.388989  1
  S  S57  1  0.334884  0.666005  0.388363  1
  S  S58  1  0.418143  0.791619  0.389447  1
  S  S59  1  0.500391  0.916709  0.390669  1
  S  S60  1  0.083333  0.043175  0.387873  1
  S  S61  1  0.166907  0.167313  0.390462  1
  S  S62  1  0.250206  0.291724  0.391404  1
  S  S63  1  0.333729  0.416295  0.391248  1
  S  S64  1  0.417228  0.541246  0.390834  1
  S  S65  1  0.500525  0.666539  0.390848  1
  S  S66  1  0.583333  0.791596  0.390979  1
  S  S67  1  0.666276  0.916709  0.390668  1
  S  S68  1  0.250882  0.042865  0.388937  1
  S  S69  1  0.333665  0.167080  0.391167  1
  S  S70  1  0.416916  0.291662  0.392052  1
  S  S71  1  0.500200  0.416452  0.392040  1
  S  S72  1  0.583333  0.541485  0.391510  1
  S  S73  1  0.666142  0.666539  0.390848  1
  S  S74  1  0.748524  0.791619  0.389448  1
  S  S75  1  0.832066  0.917174  0.388279  1
  S  S76  1  0.417087  0.041999  0.390621  1
  S  S77  1  0.500118  0.166839  0.391875  1
  S  S78  1  0.583333  0.291644  0.392366  1
  S  S79  1  0.666466  0.416452  0.392039  1
  S  S80  1  0.749439  0.541246  0.390834  1
  S  S81  1  0.831783  0.666005  0.388364  1
  S  S82  1  0.912504  0.791798  0.384700  1
  S  S83  1  -0.002334  0.919579  0.384363  1
  S  S84  1  0.583333  0.041812  0.391230  1
  S  S85  1  0.666549  0.166839  0.391875  1
  S  S86  1  0.749750  0.291662  0.392051  1
  S  S87  1  0.832938  0.416296  0.391248  1
  S  S88  1  0.915785  0.540530  0.388988  1
  S  S89  1  -0.001970  0.663571  0.384391  1
  S  S90  1  0.749579  0.041999  0.390621  1
  S  S91  1  0.833002  0.167080  0.391168  1
  S  S92  1  0.916461  0.291723  0.391403  1
  S  S93  1  -0.000159  0.416177  0.390429  1
  S  S94  1  0.915785  0.042865  0.388937  1
  S  S95  1  -0.000240  0.167313  0.390462  1
  S  S96  1  0.083333  0.791735  0.596133  1
  S  S97  1  0.165218  0.915896  0.605980  1
  S  S98  1  0.083333  0.543119  0.609254  1
  S  S99  1  0.166419  0.668089  0.606006  1
  S  S100  1  0.248315  0.791070  0.606347  1
  S  S101  1  0.331848  0.915974  0.609716  1
  S  S102  1  0.083333  0.291923  0.612656  1
  S  S103  1  0.166528  0.417388  0.611908  1
  S  S104  1  0.249666  0.542297  0.610830  1
  S  S105  1  0.332711  0.666872  0.610391  1
  S  S106  1  0.415893  0.791532  0.611362  1
  S  S107  1  0.499497  0.916378  0.612106  1
  S  S108  1  0.083333  0.041170  0.609767  1
  S  S109  1  0.166477  0.166487  0.612058  1
  S  S110  1  0.249818  0.291848  0.612873  1
  S  S111  1  0.333124  0.416960  0.612841  1
  S  S112  1  0.416401  0.541888  0.612463  1
  S  S113  1  0.499735  0.666657  0.612590  1
  S  S114  1  0.583333  0.791569  0.612752  1
  S  S115  1  0.667169  0.916378  0.612106  1
  S  S116  1  0.249405  0.041177  0.610751  1
  S  S117  1  0.333060  0.166458  0.612733  1
  S  S118  1  0.416501  0.291635  0.613469  1
  S  S119  1  0.499898  0.416796  0.613506  1
  S  S120  1  0.583333  0.541748  0.613174  1
  S  S121  1  0.666932  0.666657  0.612590  1
  S  S122  1  0.750774  0.791532  0.611362  1
  S  S123  1  0.834819  0.915975  0.609716  1
  S  S124  1  0.416083  0.041165  0.612022  1
  S  S125  1  0.499855  0.166307  0.613226  1
  S  S126  1  0.583333  0.291569  0.613835  1
  S  S127  1  0.666769  0.416796  0.613506  1
  S  S128  1  0.750266  0.541888  0.612463  1
  S  S129  1  0.833956  0.666872  0.610392  1
  S  S130  1  0.918352  0.791070  0.606347  1
  S  S131  1  0.001449  0.915896  0.605980  1
  S  S132  1  0.583333  0.041261  0.612676  1
  S  S133  1  0.666812  0.166307  0.613227  1
  S  S134  1  0.750166  0.291635  0.613469  1
  S  S135  1  0.833543  0.416960  0.612841  1
  S  S136  1  0.917001  0.542297  0.610830  1
  S  S137  1  0.000248  0.668089  0.606006  1
  S  S138  1  0.750583  0.041165  0.612022  1
  S  S139  1  0.833606  0.166458  0.612733  1
  S  S140  1  0.916849  0.291848  0.612873  1
  S  S141  1  0.000139  0.417388  0.611908  1
  S  S142  1  0.917262  0.041178  0.610751  1
  S  S143  1  0.000190  0.166487  0.612058  1
  I  I144  1  0.083333  0.791633  0.347368  1
