# 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  0.086878  0.878908  0.500000  1
  W  W2  1  0.000000  0.497208  0.500003  1
  W  W3  1  0.084676  0.620820  0.500002  1
  W  W4  1  0.171024  0.750222  0.499999  1
  W  W5  1  0.251739  0.876090  0.499999  1
  W  W6  1  -0.000000  0.249113  0.500001  1
  W  W7  1  0.083397  0.373701  0.500003  1
  W  W8  1  0.166596  0.498355  0.500003  1
  W  W9  1  0.249693  0.624992  0.500000  1
  W  W10  1  0.334136  0.750383  0.499997  1
  W  W11  1  0.417173  0.875502  0.499997  1
  W  W12  1  0.000000  -0.000126  0.499999  1
  W  W13  1  0.083658  0.124795  0.500001  1
  W  W14  1  0.166990  0.249264  0.500001  1
  W  W15  1  0.250349  0.374515  0.500002  1
  W  W16  1  0.333279  0.499787  0.500000  1
  W  W17  1  0.416661  0.625305  0.499998  1
  W  W18  1  0.500000  0.750118  0.499994  1
  W  W19  1  0.582827  0.875501  0.499994  1
  W  W20  1  0.168079  0.000388  0.500001  1
  W  W21  1  0.250473  0.125475  0.500000  1
  W  W22  1  0.333637  0.250091  0.500000  1
  W  W23  1  0.416521  0.375301  0.500000  1
  W  W24  1  0.500000  0.500317  0.499999  1
  W  W25  1  0.583339  0.625306  0.499997  1
  W  W26  1  0.665865  0.750383  0.499994  1
  W  W27  1  0.748261  0.876090  0.499995  1
  W  W28  1  0.334003  0.000581  0.499999  1
  W  W29  1  0.417063  0.125765  0.499998  1
  W  W30  1  0.500000  0.250227  0.499998  1
  W  W31  1  0.583479  0.375301  0.500000  1
  W  W32  1  0.666721  0.499787  0.499999  1
  W  W33  1  0.750307  0.624993  0.499998  1
  W  W34  1  0.828977  0.750222  0.499997  1
  W  W35  1  0.913122  0.878908  0.499998  1
  W  W36  1  0.500000  0.000358  0.499996  1
  W  W37  1  0.582936  0.125764  0.499997  1
  W  W38  1  0.666363  0.250091  0.499998  1
  W  W39  1  0.749651  0.374515  0.500000  1
  W  W40  1  0.833404  0.498355  0.500001  1
  W  W41  1  0.915324  0.620820  0.500001  1
  W  W42  1  0.665997  0.000580  0.499995  1
  W  W43  1  0.749527  0.125475  0.499997  1
  W  W44  1  0.833010  0.249264  0.500000  1
  W  W45  1  0.916603  0.373701  0.500003  1
  W  W46  1  0.831920  0.000388  0.499997  1
  W  W47  1  0.916341  0.124795  0.499999  1
  S  S48  1  0.092686  0.796785  0.382806  1
  S  S49  1  0.169424  0.918290  0.388295  1
  S  S50  1  0.083388  0.538636  0.388760  1
  S  S51  1  0.165986  0.666491  0.390151  1
  S  S52  1  0.252169  0.792622  0.388626  1
  S  S53  1  0.334582  0.917467  0.389104  1
  S  S54  1  0.083462  0.290569  0.389392  1
  S  S55  1  0.166863  0.415364  0.389322  1
  S  S56  1  0.249803  0.541393  0.389647  1
  S  S57  1  0.333176  0.666663  0.389387  1
  S  S58  1  0.417178  0.792008  0.389314  1
  S  S59  1  0.499998  0.917170  0.389159  1
  S  S60  1  0.083564  0.041552  0.389522  1
  S  S61  1  0.166892  0.166309  0.389264  1
  S  S62  1  0.250208  0.291327  0.389380  1
  S  S63  1  0.333298  0.416664  0.389309  1
  S  S64  1  0.416537  0.541881  0.389557  1
  S  S65  1  0.500000  0.666823  0.389399  1
  S  S66  1  0.582821  0.792008  0.389314  1
  S  S67  1  0.665418  0.917467  0.389103  1
  S  S68  1  0.250858  0.042392  0.389300  1
  S  S69  1  0.333681  0.167013  0.389302  1
  S  S70  1  0.416825  0.292026  0.389412  1
  S  S71  1  0.500000  0.417000  0.389560  1
  S  S72  1  0.583463  0.541880  0.389556  1
  S  S73  1  0.666823  0.666664  0.389386  1
  S  S74  1  0.747831  0.792622  0.388623  1
  S  S75  1  0.830576  0.918290  0.388295  1
  S  S76  1  0.417047  0.042350  0.389431  1
  S  S77  1  0.500000  0.167248  0.389122  1
  S  S78  1  0.583174  0.292026  0.389412  1
  S  S79  1  0.666702  0.416664  0.389308  1
  S  S80  1  0.750196  0.541393  0.389645  1
  S  S81  1  0.834015  0.666491  0.390151  1
  S  S82  1  0.907315  0.796784  0.382806  1
  S  S83  1  0.000001  0.916434  0.390093  1
  S  S84  1  0.582952  0.042350  0.389431  1
  S  S85  1  0.666318  0.167013  0.389301  1
  S  S86  1  0.749792  0.291327  0.389379  1
  S  S87  1  0.833137  0.415364  0.389321  1
  S  S88  1  0.916612  0.538636  0.388759  1
  S  S89  1  0.000001  0.657878  0.385162  1
  S  S90  1  0.749140  0.042393  0.389298  1
  S  S91  1  0.833109  0.166309  0.389263  1
  S  S92  1  0.916539  0.290569  0.389392  1
  S  S93  1  0.000000  0.414572  0.388975  1
  S  S94  1  0.916437  0.041552  0.389521  1
  S  S95  1  0.000000  0.166005  0.389495  1
  S  S96  1  0.092685  0.796783  0.617191  1
  S  S97  1  0.169425  0.918289  0.611705  1
  S  S98  1  0.083388  0.538637  0.611245  1
  S  S99  1  0.165985  0.666491  0.609849  1
  S  S100  1  0.252170  0.792622  0.611373  1
  S  S101  1  0.334582  0.917466  0.610894  1
  S  S102  1  0.083462  0.290568  0.610615  1
  S  S103  1  0.166863  0.415364  0.610683  1
  S  S104  1  0.249805  0.541394  0.610359  1
  S  S105  1  0.333178  0.666665  0.610610  1
  S  S106  1  0.417179  0.792008  0.610682  1
  S  S107  1  0.500000  0.917169  0.610833  1
  S  S108  1  0.083564  0.041550  0.610483  1
  S  S109  1  0.166892  0.166309  0.610740  1
  S  S110  1  0.250209  0.291326  0.610625  1
  S  S111  1  0.333299  0.416664  0.610697  1
  S  S112  1  0.416537  0.541881  0.610449  1
  S  S113  1  0.500000  0.666826  0.610600  1
  S  S114  1  0.582821  0.792008  0.610682  1
  S  S115  1  0.665418  0.917466  0.610893  1
  S  S116  1  0.250860  0.042393  0.610703  1
  S  S117  1  0.333682  0.167012  0.610701  1
  S  S118  1  0.416825  0.292025  0.610592  1
  S  S119  1  0.500000  0.417000  0.610447  1
  S  S120  1  0.583464  0.541881  0.610448  1
  S  S121  1  0.666823  0.666666  0.610609  1
  S  S122  1  0.747830  0.792623  0.611369  1
  S  S123  1  0.830575  0.918290  0.611705  1
  S  S124  1  0.417049  0.042348  0.610567  1
  S  S125  1  0.500000  0.167246  0.610880  1
  S  S126  1  0.583175  0.292025  0.610592  1
  S  S127  1  0.666701  0.416664  0.610696  1
  S  S128  1  0.750196  0.541394  0.610357  1
  S  S129  1  0.834015  0.666491  0.609849  1
  S  S130  1  0.907316  0.796784  0.617190  1
  S  S131  1  -0.000001  0.916433  0.609907  1
  S  S132  1  0.582952  0.042348  0.610566  1
  S  S133  1  0.666318  0.167013  0.610701  1
  S  S134  1  0.749791  0.291326  0.610625  1
  S  S135  1  0.833137  0.415365  0.610683  1
  S  S136  1  0.916612  0.538637  0.611244  1
  S  S137  1  -0.000000  0.657880  0.614836  1
  S  S138  1  0.749140  0.042392  0.610700  1
  S  S139  1  0.833108  0.166309  0.610739  1
  S  S140  1  0.916537  0.290568  0.610614  1
  S  S141  1  -0.000001  0.414571  0.611031  1
  S  S142  1  0.916435  0.041550  0.610481  1
  S  S143  1  -0.000000  0.166005  0.610508  1
  I  I144  1  0.000001  0.754878  0.499996  1
