# 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  0.086376  0.877814  0.500003  1
  W  W2  1  0.000001  0.497549  0.500002  1
  W  W3  1  0.074866  0.622657  0.500010  1
  W  W4  1  0.172281  0.753182  0.500007  1
  W  W5  1  0.252150  0.876271  0.500004  1
  W  W6  1  -0.000000  0.249078  0.500000  1
  W  W7  1  0.083467  0.374100  0.500002  1
  W  W8  1  0.169093  0.497667  0.499998  1
  W  W9  1  0.251903  0.624961  0.499998  1
  W  W10  1  0.334858  0.750916  0.499999  1
  W  W11  1  0.417679  0.876225  0.500006  1
  W  W12  1  0.999999  0.999775  0.500002  1
  W  W13  1  0.083284  0.124924  0.499999  1
  W  W14  1  0.166856  0.249796  0.500002  1
  W  W15  1  0.249438  0.375017  0.499998  1
  W  W16  1  0.333440  0.500358  0.499988  1
  W  W17  1  0.416403  0.625793  0.499984  1
  W  W18  1  0.500001  0.751004  0.499993  1
  W  W19  1  0.582321  0.876225  0.500013  1
  W  W20  1  0.168538  0.000735  0.500000  1
  W  W21  1  0.250641  0.125504  0.500003  1
  W  W22  1  0.333384  0.250239  0.500005  1
  W  W23  1  0.416962  0.375585  0.499997  1
  W  W24  1  0.500001  0.500325  0.499979  1
  W  W25  1  0.583599  0.625793  0.499980  1
  W  W26  1  0.665145  0.750916  0.500003  1
  W  W27  1  0.747851  0.876269  0.500020  1
  W  W28  1  0.334137  0.001407  0.500006  1
  W  W29  1  0.416684  0.125923  0.500011  1
  W  W30  1  0.499999  0.250881  0.500008  1
  W  W31  1  0.583038  0.375584  0.499995  1
  W  W32  1  0.666561  0.500356  0.499981  1
  W  W33  1  0.748098  0.624960  0.499992  1
  W  W34  1  0.827722  0.753180  0.500012  1
  W  W35  1  0.913625  0.877812  0.500012  1
  W  W36  1  0.499999  0.000937  0.500013  1
  W  W37  1  0.583312  0.125923  0.500016  1
  W  W38  1  0.666613  0.250238  0.500004  1
  W  W39  1  0.750563  0.375015  0.499991  1
  W  W40  1  0.830907  0.497665  0.499991  1
  W  W41  1  0.925137  0.622657  0.500008  1
  W  W42  1  0.665861  0.001405  0.500021  1
  W  W43  1  0.749355  0.125502  0.500011  1
  W  W44  1  0.833142  0.249795  0.499997  1
  W  W45  1  0.916534  0.374100  0.499997  1
  W  W46  1  0.831461  0.000733  0.500015  1
  W  W47  1  0.916714  0.124924  0.500002  1
  S  S48  1  0.090690  0.795141  0.388713  1
  S  S49  1  0.169131  0.918274  0.388529  1
  S  S50  1  0.084558  0.538923  0.389561  1
  S  S51  1  0.164292  0.666283  0.393038  1
  S  S52  1  0.253656  0.793408  0.387892  1
  S  S53  1  0.334696  0.918066  0.389061  1
  S  S54  1  0.083286  0.290871  0.389239  1
  S  S55  1  0.166452  0.415526  0.388177  1
  S  S56  1  0.250527  0.542015  0.389341  1
  S  S57  1  0.333712  0.667423  0.388539  1
  S  S58  1  0.417441  0.792716  0.389094  1
  S  S59  1  0.500001  0.917920  0.388815  1
  S  S60  1  0.083697  0.041524  0.389629  1
  S  S61  1  0.166774  0.166538  0.389353  1
  S  S62  1  0.249999  0.291751  0.389339  1
  S  S63  1  0.333310  0.416881  0.389322  1
  S  S64  1  0.416759  0.542128  0.389385  1
  S  S65  1  0.500000  0.667268  0.389461  1
  S  S66  1  0.582561  0.792717  0.389095  1
  S  S67  1  0.665307  0.918065  0.389070  1
  S  S68  1  0.250943  0.042633  0.388883  1
  S  S69  1  0.333545  0.167287  0.389089  1
  S  S70  1  0.416583  0.292286  0.389401  1
  S  S71  1  0.500001  0.417254  0.389176  1
  S  S72  1  0.583243  0.542127  0.389383  1
  S  S73  1  0.666289  0.667424  0.388534  1
  S  S74  1  0.746349  0.793409  0.387896  1
  S  S75  1  0.830869  0.918272  0.388539  1
  S  S76  1  0.417108  0.042819  0.389134  1
  S  S77  1  0.499999  0.167631  0.389356  1
  S  S78  1  0.583415  0.292285  0.389403  1
  S  S79  1  0.666692  0.416878  0.389323  1
  S  S80  1  0.749475  0.542013  0.389337  1
  S  S81  1  0.835711  0.666283  0.393036  1
  S  S82  1  0.909312  0.795142  0.388719  1
  S  S83  1  0.999998  0.916246  0.390452  1
  S  S84  1  0.582892  0.042818  0.389139  1
  S  S85  1  0.666452  0.167284  0.389093  1
  S  S86  1  0.749999  0.291748  0.389339  1
  S  S87  1  0.833549  0.415523  0.388175  1
  S  S88  1  0.915444  0.538923  0.389561  1
  S  S89  1  0.000003  0.650568  0.359477  1
  S  S90  1  0.749054  0.042630  0.388896  1
  S  S91  1  0.833220  0.166535  0.389357  1
  S  S92  1  0.916713  0.290869  0.389238  1
  S  S93  1  1.000001  0.415299  0.388708  1
  S  S94  1  0.916298  0.041522  0.389634  1
  S  S95  1  0.999998  0.166099  0.389134  1
  S  S96  1  0.090694  0.795146  0.611295  1
  S  S97  1  0.169131  0.918276  0.611461  1
  S  S98  1  0.084562  0.538918  0.610450  1
  S  S99  1  0.164298  0.666283  0.606972  1
  S  S100  1  0.253660  0.793410  0.612106  1
  S  S101  1  0.334693  0.918064  0.610935  1
  S  S102  1  0.083287  0.290869  0.610763  1
  S  S103  1  0.166456  0.415526  0.611818  1
  S  S104  1  0.250533  0.542013  0.610649  1
  S  S105  1  0.333719  0.667419  0.611450  1
  S  S106  1  0.417445  0.792713  0.610896  1
  S  S107  1  0.499998  0.917916  0.611188  1
  S  S108  1  0.083698  0.041523  0.610360  1
  S  S109  1  0.166773  0.166538  0.610643  1
  S  S110  1  0.249998  0.291755  0.610656  1
  S  S111  1  0.333311  0.416885  0.610658  1
  S  S112  1  0.416763  0.542127  0.610583  1
  S  S113  1  0.500002  0.667264  0.610512  1
  S  S114  1  0.582557  0.792711  0.610897  1
  S  S115  1  0.665304  0.918061  0.610945  1
  S  S116  1  0.250939  0.042632  0.611109  1
  S  S117  1  0.333541  0.167288  0.610915  1
  S  S118  1  0.416582  0.292291  0.610597  1
  S  S119  1  0.500000  0.417263  0.610805  1
  S  S120  1  0.583240  0.542127  0.610580  1
  S  S121  1  0.666283  0.667418  0.611446  1
  S  S122  1  0.746343  0.793405  0.612114  1
  S  S123  1  0.830870  0.918273  0.611470  1
  S  S124  1  0.417105  0.042818  0.610875  1
  S  S125  1  0.499997  0.167633  0.610657  1
  S  S126  1  0.583416  0.292290  0.610599  1
  S  S127  1  0.666691  0.416884  0.610658  1
  S  S128  1  0.749468  0.542011  0.610644  1
  S  S129  1  0.835702  0.666279  0.606971  1
  S  S130  1  0.909310  0.795143  0.611300  1
  S  S131  1  0.000002  0.916249  0.609545  1
  S  S132  1  0.582889  0.042818  0.610879  1
  S  S133  1  0.666455  0.167288  0.610920  1
  S  S134  1  0.750002  0.291754  0.610655  1
  S  S135  1  0.833545  0.415525  0.611818  1
  S  S136  1  0.915438  0.538919  0.610446  1
  S  S137  1  1.000001  0.650562  0.640547  1
  S  S138  1  0.749058  0.042631  0.611122  1
  S  S139  1  0.833224  0.166538  0.610646  1
  S  S140  1  0.916712  0.290869  0.610762  1
  S  S141  1  1.000000  0.415295  0.611301  1
  S  S142  1  0.916304  0.041524  0.610364  1
  S  S143  1  1.000000  0.166098  0.610863  1
  I  I144  1  0.000001  0.725870  0.500012  1
