# 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  0.086848  0.877878  0.499998  1
  W  W2  1  0.000000  0.497648  0.499995  1
  W  W3  1  0.083999  0.621030  0.499999  1
  W  W4  1  0.172089  0.750487  0.499999  1
  W  W5  1  0.251872  0.875990  0.499998  1
  W  W6  1  -0.000000  0.249390  0.499996  1
  W  W7  1  0.083529  0.373775  0.499994  1
  W  W8  1  0.167179  0.498283  0.499996  1
  W  W9  1  0.250249  0.624524  0.499997  1
  W  W10  1  0.334700  0.750171  0.499998  1
  W  W11  1  0.417307  0.875364  0.500001  1
  W  W12  1  -0.000000  0.000267  0.499999  1
  W  W13  1  0.083471  0.124956  0.499999  1
  W  W14  1  0.166871  0.249582  0.499997  1
  W  W15  1  0.250318  0.374308  0.499997  1
  W  W16  1  0.333505  0.499668  0.499995  1
  W  W17  1  0.416840  0.624829  0.499997  1
  W  W18  1  0.500000  0.749962  0.500000  1
  W  W19  1  0.582693  0.875364  0.500000  1
  W  W20  1  0.167671  0.001040  0.500001  1
  W  W21  1  0.250419  0.125406  0.500002  1
  W  W22  1  0.333584  0.250014  0.499998  1
  W  W23  1  0.416774  0.374951  0.499996  1
  W  W24  1  0.500000  0.499871  0.499995  1
  W  W25  1  0.583160  0.624829  0.499997  1
  W  W26  1  0.665300  0.750171  0.500000  1
  W  W27  1  0.748128  0.875990  0.499997  1
  W  W28  1  0.334053  0.000703  0.500004  1
  W  W29  1  0.416891  0.125397  0.500002  1
  W  W30  1  0.500000  0.250186  0.499999  1
  W  W31  1  0.583226  0.374951  0.499996  1
  W  W32  1  0.666496  0.499668  0.499997  1
  W  W33  1  0.749751  0.624524  0.499999  1
  W  W34  1  0.827911  0.750486  0.500000  1
  W  W35  1  0.913152  0.877879  0.499998  1
  W  W36  1  0.500000  0.000451  0.500004  1
  W  W37  1  0.583108  0.125397  0.500001  1
  W  W38  1  0.666415  0.250014  0.499997  1
  W  W39  1  0.749683  0.374308  0.499996  1
  W  W40  1  0.832821  0.498283  0.499997  1
  W  W41  1  0.916000  0.621030  0.500000  1
  W  W42  1  0.665947  0.000703  0.500002  1
  W  W43  1  0.749580  0.125406  0.500000  1
  W  W44  1  0.833129  0.249582  0.499996  1
  W  W45  1  0.916471  0.373775  0.499994  1
  W  W46  1  0.832329  0.001040  0.500000  1
  W  W47  1  0.916529  0.124956  0.499999  1
  S  S48  1  0.094387  0.796438  0.382661  1
  S  S49  1  0.169197  0.918512  0.388687  1
  S  S50  1  0.083824  0.538547  0.388757  1
  S  S51  1  0.166518  0.666360  0.390318  1
  S  S52  1  0.253217  0.792688  0.388400  1
  S  S53  1  0.334664  0.917526  0.389001  1
  S  S54  1  0.083432  0.290804  0.389105  1
  S  S55  1  0.166990  0.415329  0.389068  1
  S  S56  1  0.250195  0.541095  0.389299  1
  S  S57  1  0.333602  0.666405  0.389299  1
  S  S58  1  0.417425  0.791891  0.389066  1
  S  S59  1  0.500000  0.917173  0.389000  1
  S  S60  1  0.083420  0.041810  0.389221  1
  S  S61  1  0.166829  0.166530  0.389130  1
  S  S62  1  0.250207  0.291231  0.389106  1
  S  S63  1  0.333461  0.416405  0.389206  1
  S  S64  1  0.416727  0.541499  0.389244  1
  S  S65  1  0.500000  0.666530  0.389193  1
  S  S66  1  0.582576  0.791891  0.389067  1
  S  S67  1  0.665336  0.917526  0.389003  1
  S  S68  1  0.250809  0.042430  0.389073  1
  S  S69  1  0.333657  0.166939  0.389094  1
  S  S70  1  0.416762  0.291772  0.389141  1
  S  S71  1  0.500000  0.416637  0.389174  1
  S  S72  1  0.583274  0.541499  0.389245  1
  S  S73  1  0.666398  0.666405  0.389299  1
  S  S74  1  0.746783  0.792688  0.388400  1
  S  S75  1  0.830802  0.918512  0.388688  1
  S  S76  1  0.417035  0.042247  0.389044  1
  S  S77  1  0.500000  0.167035  0.389076  1
  S  S78  1  0.583238  0.291772  0.389141  1
  S  S79  1  0.666539  0.416405  0.389207  1
  S  S80  1  0.749805  0.541095  0.389300  1
  S  S81  1  0.833482  0.666359  0.390319  1
  S  S82  1  0.905613  0.796438  0.382659  1
  S  S83  1  -0.000000  0.916452  0.389885  1
  S  S84  1  0.582965  0.042247  0.389045  1
  S  S85  1  0.666342  0.166939  0.389095  1
  S  S86  1  0.749793  0.291231  0.389106  1
  S  S87  1  0.833010  0.415329  0.389067  1
  S  S88  1  0.916176  0.538548  0.388757  1
  S  S89  1  0.000000  0.659583  0.388467  1
  S  S90  1  0.749190  0.042430  0.389074  1
  S  S91  1  0.833170  0.166529  0.389130  1
  S  S92  1  0.916568  0.290804  0.389105  1
  S  S93  1  -0.000000  0.414825  0.389007  1
  S  S94  1  0.916579  0.041810  0.389221  1
  S  S95  1  -0.000000  0.166304  0.389164  1
  S  S96  1  0.094387  0.796438  0.617339  1
  S  S97  1  0.169198  0.918512  0.611308  1
  S  S98  1  0.083825  0.538548  0.611245  1
  S  S99  1  0.166517  0.666360  0.609682  1
  S  S100  1  0.253217  0.792688  0.611599  1
  S  S101  1  0.334664  0.917526  0.610995  1
  S  S102  1  0.083431  0.290805  0.610902  1
  S  S103  1  0.166990  0.415330  0.610937  1
  S  S104  1  0.250196  0.541095  0.610705  1
  S  S105  1  0.333601  0.666406  0.610706  1
  S  S106  1  0.417423  0.791891  0.610936  1
  S  S107  1  0.500000  0.917174  0.610996  1
  S  S108  1  0.083421  0.041810  0.610781  1
  S  S109  1  0.166830  0.166529  0.610874  1
  S  S110  1  0.250207  0.291231  0.610898  1
  S  S111  1  0.333462  0.416404  0.610798  1
  S  S112  1  0.416726  0.541498  0.610760  1
  S  S113  1  0.500000  0.666530  0.610811  1
  S  S114  1  0.582577  0.791892  0.610936  1
  S  S115  1  0.665336  0.917526  0.610995  1
  S  S116  1  0.250810  0.042429  0.610924  1
  S  S117  1  0.333658  0.166938  0.610904  1
  S  S118  1  0.416763  0.291772  0.610860  1
  S  S119  1  0.500000  0.416636  0.610830  1
  S  S120  1  0.583274  0.541499  0.610761  1
  S  S121  1  0.666399  0.666406  0.610707  1
  S  S122  1  0.746784  0.792688  0.611599  1
  S  S123  1  0.830802  0.918512  0.611309  1
  S  S124  1  0.417035  0.042246  0.610952  1
  S  S125  1  0.500000  0.167034  0.610924  1
  S  S126  1  0.583237  0.291772  0.610860  1
  S  S127  1  0.666538  0.416404  0.610797  1
  S  S128  1  0.749806  0.541096  0.610706  1
  S  S129  1  0.833483  0.666360  0.609682  1
  S  S130  1  0.905613  0.796439  0.617341  1
  S  S131  1  0.000000  0.916452  0.610114  1
  S  S132  1  0.582965  0.042246  0.610952  1
  S  S133  1  0.666342  0.166938  0.610905  1
  S  S134  1  0.749793  0.291231  0.610898  1
  S  S135  1  0.833010  0.415330  0.610937  1
  S  S136  1  0.916176  0.538549  0.611245  1
  S  S137  1  0.000001  0.659583  0.611530  1
  S  S138  1  0.749190  0.042429  0.610924  1
  S  S139  1  0.833170  0.166529  0.610874  1
  S  S140  1  0.916569  0.290805  0.610902  1
  S  S141  1  0.000000  0.414824  0.610998  1
  S  S142  1  0.916579  0.041810  0.610781  1
  S  S143  1  0.000000  0.166304  0.610843  1
  I  I144  1  -0.000003  0.760631  0.500000  1
