# 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  0.087502  0.878546  0.499999  1
  W  W2  1  -0.000000  0.497141  0.500000  1
  W  W3  1  0.083360  0.620579  0.500000  1
  W  W4  1  0.173279  0.750350  0.499999  1
  W  W5  1  0.252138  0.876122  0.499999  1
  W  W6  1  -0.000000  0.249406  0.500002  1
  W  W7  1  0.083546  0.373671  0.500002  1
  W  W8  1  0.167539  0.497943  0.500001  1
  W  W9  1  0.250242  0.624202  0.500000  1
  W  W10  1  0.335208  0.749894  0.500000  1
  W  W11  1  0.417403  0.875252  0.499999  1
  W  W12  1  0.000000  0.000563  0.499999  1
  W  W13  1  0.083476  0.125077  0.500002  1
  W  W14  1  0.166931  0.249613  0.500004  1
  W  W15  1  0.250411  0.374184  0.500002  1
  W  W16  1  0.333545  0.499554  0.500001  1
  W  W17  1  0.416965  0.624638  0.500002  1
  W  W18  1  0.500000  0.749690  0.500000  1
  W  W19  1  0.582597  0.875252  0.499998  1
  W  W20  1  0.167773  0.001305  0.500000  1
  W  W21  1  0.250427  0.125518  0.500001  1
  W  W22  1  0.333650  0.250019  0.500002  1
  W  W23  1  0.416861  0.374889  0.500002  1
  W  W24  1  0.500000  0.499723  0.500003  1
  W  W25  1  0.583035  0.624638  0.500002  1
  W  W26  1  0.664791  0.749893  0.499999  1
  W  W27  1  0.747862  0.876122  0.499997  1
  W  W28  1  0.334103  0.000794  0.500000  1
  W  W29  1  0.416908  0.125404  0.499999  1
  W  W30  1  0.500000  0.250148  0.499999  1
  W  W31  1  0.583139  0.374889  0.500001  1
  W  W32  1  0.666455  0.499554  0.500002  1
  W  W33  1  0.749758  0.624202  0.500000  1
  W  W34  1  0.826721  0.750349  0.499999  1
  W  W35  1  0.912498  0.878546  0.499998  1
  W  W36  1  0.500000  0.000425  0.499996  1
  W  W37  1  0.583093  0.125404  0.499996  1
  W  W38  1  0.666350  0.250018  0.499998  1
  W  W39  1  0.749589  0.374184  0.500000  1
  W  W40  1  0.832461  0.497943  0.500001  1
  W  W41  1  0.916640  0.620579  0.500000  1
  W  W42  1  0.665897  0.000794  0.499996  1
  W  W43  1  0.749573  0.125517  0.499997  1
  W  W44  1  0.833067  0.249614  0.500000  1
  W  W45  1  0.916454  0.373671  0.500001  1
  W  W46  1  0.832226  0.001305  0.499997  1
  W  W47  1  0.916524  0.125078  0.499998  1
  S  S48  1  0.096070  0.796609  0.383648  1
  S  S49  1  0.169685  0.918962  0.388548  1
  S  S50  1  0.084020  0.537883  0.388881  1
  S  S51  1  0.166791  0.666319  0.390440  1
  S  S52  1  0.254249  0.792755  0.388448  1
  S  S53  1  0.334866  0.917621  0.389009  1
  S  S54  1  0.083468  0.290741  0.389062  1
  S  S55  1  0.167094  0.415084  0.388994  1
  S  S56  1  0.250284  0.540806  0.389158  1
  S  S57  1  0.333747  0.666096  0.389317  1
  S  S58  1  0.417676  0.791754  0.388968  1
  S  S59  1  0.500000  0.917128  0.388975  1
  S  S60  1  0.083449  0.042004  0.389169  1
  S  S61  1  0.166825  0.166608  0.389087  1
  S  S62  1  0.250305  0.291180  0.389040  1
  S  S63  1  0.333557  0.416278  0.389177  1
  S  S64  1  0.416783  0.541353  0.389192  1
  S  S65  1  0.500000  0.666337  0.389041  1
  S  S66  1  0.582324  0.791754  0.388968  1
  S  S67  1  0.665134  0.917620  0.389009  1
  S  S68  1  0.250912  0.042637  0.389010  1
  S  S69  1  0.333697  0.166979  0.389056  1
  S  S70  1  0.416828  0.291741  0.389092  1
  S  S71  1  0.500000  0.416570  0.389087  1
  S  S72  1  0.583216  0.541353  0.389191  1
  S  S73  1  0.666253  0.666095  0.389317  1
  S  S74  1  0.745751  0.792755  0.388449  1
  S  S75  1  0.830315  0.918962  0.388548  1
  S  S76  1  0.417082  0.042281  0.389019  1
  S  S77  1  0.500000  0.167029  0.389049  1
  S  S78  1  0.583171  0.291741  0.389093  1
  S  S79  1  0.666442  0.416279  0.389176  1
  S  S80  1  0.749716  0.540806  0.389157  1
  S  S81  1  0.833210  0.666319  0.390439  1
  S  S82  1  0.903930  0.796609  0.383647  1
  S  S83  1  0.000000  0.916783  0.389751  1
  S  S84  1  0.582918  0.042280  0.389020  1
  S  S85  1  0.666303  0.166977  0.389055  1
  S  S86  1  0.749695  0.291181  0.389038  1
  S  S87  1  0.832907  0.415084  0.388994  1
  S  S88  1  0.915981  0.537883  0.388881  1
  S  S89  1  0.000000  0.659834  0.390945  1
  S  S90  1  0.749089  0.042637  0.389011  1
  S  S91  1  0.833175  0.166607  0.389087  1
  S  S92  1  0.916532  0.290741  0.389061  1
  S  S93  1  0.000000  0.414517  0.388846  1
  S  S94  1  0.916551  0.042004  0.389168  1
  S  S95  1  0.000000  0.166395  0.389108  1
  S  S96  1  0.096070  0.796609  0.616351  1
  S  S97  1  0.169684  0.918961  0.611450  1
  S  S98  1  0.084019  0.537883  0.611120  1
  S  S99  1  0.166790  0.666319  0.609560  1
  S  S100  1  0.254249  0.792755  0.611551  1
  S  S101  1  0.334866  0.917621  0.610991  1
  S  S102  1  0.083466  0.290742  0.610942  1
  S  S103  1  0.167093  0.415084  0.611007  1
  S  S104  1  0.250284  0.540806  0.610844  1
  S  S105  1  0.333747  0.666096  0.610683  1
  S  S106  1  0.417675  0.791754  0.611032  1
  S  S107  1  0.500000  0.917128  0.611025  1
  S  S108  1  0.083449  0.042004  0.610830  1
  S  S109  1  0.166825  0.166606  0.610914  1
  S  S110  1  0.250305  0.291181  0.610962  1
  S  S111  1  0.333558  0.416279  0.610825  1
  S  S112  1  0.416783  0.541354  0.610810  1
  S  S113  1  0.500000  0.666337  0.610959  1
  S  S114  1  0.582323  0.791754  0.611032  1
  S  S115  1  0.665134  0.917621  0.610992  1
  S  S116  1  0.250911  0.042637  0.610989  1
  S  S117  1  0.333698  0.166977  0.610944  1
  S  S118  1  0.416829  0.291740  0.610908  1
  S  S119  1  0.500000  0.416569  0.610915  1
  S  S120  1  0.583217  0.541354  0.610809  1
  S  S121  1  0.666253  0.666095  0.610683  1
  S  S122  1  0.745751  0.792755  0.611551  1
  S  S123  1  0.830316  0.918962  0.611451  1
  S  S124  1  0.417083  0.042281  0.610980  1
  S  S125  1  0.500001  0.167029  0.610949  1
  S  S126  1  0.583171  0.291740  0.610907  1
  S  S127  1  0.666443  0.416279  0.610824  1
  S  S128  1  0.749716  0.540806  0.610843  1
  S  S129  1  0.833210  0.666319  0.609560  1
  S  S130  1  0.903930  0.796609  0.616351  1
  S  S131  1  -0.000000  0.916783  0.610247  1
  S  S132  1  0.582918  0.042282  0.610980  1
  S  S133  1  0.666303  0.166977  0.610943  1
  S  S134  1  0.749695  0.291181  0.610961  1
  S  S135  1  0.832906  0.415084  0.611006  1
  S  S136  1  0.915980  0.537883  0.611120  1
  S  S137  1  0.000000  0.659834  0.609055  1
  S  S138  1  0.749089  0.042636  0.610990  1
  S  S139  1  0.833175  0.166607  0.610913  1
  S  S140  1  0.916531  0.290741  0.610940  1
  S  S141  1  -0.000000  0.414518  0.611156  1
  S  S142  1  0.916551  0.042005  0.610830  1
  S  S143  1  -0.000000  0.166394  0.610892  1
  I  I144  1  0.000000  0.765888  0.499999  1
