# generated using pymatgen
data_PW47S96
_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   PW47S96
_chemical_formula_sum   'P1 W47 S96'
_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
  P  P1  1  0.000000  0.749807  0.500000  1
  W  W2  1  0.084393  0.876653  0.500000  1
  W  W3  1  0.000000  0.499168  0.500000  1
  W  W4  1  0.084535  0.623375  0.500000  1
  W  W5  1  0.168875  0.749943  0.500000  1
  W  W6  1  0.250875  0.875364  0.500000  1
  W  W7  1  0.000000  0.249506  0.500000  1
  W  W8  1  0.082881  0.374772  0.500000  1
  W  W9  1  0.165915  0.499528  0.500000  1
  W  W10  1  0.249404  0.625382  0.500000  1
  W  W11  1  0.333556  0.750791  0.500000  1
  W  W12  1  0.416695  0.875357  0.500000  1
  W  W13  1  0.000000  -0.000726  0.500000  1
  W  W14  1  0.083934  0.124699  0.500000  1
  W  W15  1  0.166785  0.249180  0.500000  1
  W  W16  1  0.250415  0.375207  0.500000  1
  W  W17  1  0.333018  0.499892  0.500000  1
  W  W18  1  0.416850  0.625520  0.500000  1
  W  W19  1  0.500000  0.750041  0.500000  1
  W  W20  1  0.583305  0.875357  0.500000  1
  W  W21  1  0.167569  -0.000357  0.500000  1
  W  W22  1  0.249548  0.125081  0.500000  1
  W  W23  1  0.333305  0.250054  0.500000  1
  W  W24  1  0.415578  0.375385  0.500000  1
  W  W25  1  0.500000  0.500426  0.500000  1
  W  W26  1  0.583150  0.625520  0.500000  1
  W  W27  1  0.666444  0.750791  0.500000  1
  W  W28  1  0.749125  0.875364  0.500000  1
  W  W29  1  0.333564  -0.000255  0.500000  1
  W  W30  1  0.417429  0.125535  0.500000  1
  W  W31  1  0.500000  0.249368  0.500000  1
  W  W32  1  0.584422  0.375385  0.500000  1
  W  W33  1  0.666982  0.499892  0.500000  1
  W  W34  1  0.750596  0.625382  0.500000  1
  W  W35  1  0.831125  0.749943  0.500000  1
  W  W36  1  0.915607  0.876653  0.500000  1
  W  W37  1  0.500000  0.000126  0.500000  1
  W  W38  1  0.582571  0.125535  0.500000  1
  W  W39  1  0.666695  0.250054  0.500000  1
  W  W40  1  0.749585  0.375207  0.500000  1
  W  W41  1  0.834085  0.499528  0.500000  1
  W  W42  1  0.915465  0.623375  0.500000  1
  W  W43  1  0.666436  -0.000255  0.500000  1
  W  W44  1  0.750452  0.125081  0.500000  1
  W  W45  1  0.833215  0.249180  0.500000  1
  W  W46  1  0.917119  0.374772  0.500000  1
  W  W47  1  0.832431  -0.000357  0.500000  1
  W  W48  1  0.916066  0.124699  0.500000  1
  S  S49  1  0.084204  0.792103  0.390133  1
  S  S50  1  0.167645  0.916748  0.388705  1
  S  S51  1  0.082984  0.540907  0.388694  1
  S  S52  1  0.166281  0.666903  0.389537  1
  S  S53  1  0.250641  0.792275  0.388700  1
  S  S54  1  0.333810  0.916826  0.389040  1
  S  S55  1  0.083387  0.291231  0.389682  1
  S  S56  1  0.166516  0.416254  0.389577  1
  S  S57  1  0.249547  0.541841  0.389738  1
  S  S58  1  0.333100  0.666977  0.389682  1
  S  S59  1  0.416904  0.791977  0.389396  1
  S  S60  1  0.500000  0.916924  0.389316  1
  S  S61  1  0.083461  0.041155  0.389714  1
  S  S62  1  0.166636  0.166352  0.389048  1
  S  S63  1  0.249891  0.291636  0.389632  1
  S  S64  1  0.333020  0.417025  0.389033  1
  S  S65  1  0.416467  0.541992  0.389675  1
  S  S66  1  0.500000  0.666932  0.389239  1
  S  S67  1  0.583096  0.791977  0.389396  1
  S  S68  1  0.666190  0.916826  0.389040  1
  S  S69  1  0.250432  0.041701  0.389480  1
  S  S70  1  0.333301  0.166617  0.389676  1
  S  S71  1  0.416766  0.291797  0.389754  1
  S  S72  1  0.500000  0.416718  0.390125  1
  S  S73  1  0.583533  0.541992  0.389675  1
  S  S74  1  0.666900  0.666977  0.389682  1
  S  S75  1  0.749359  0.792275  0.388700  1
  S  S76  1  0.832355  0.916748  0.388705  1
  S  S77  1  0.416727  0.041910  0.389661  1
  S  S78  1  0.500000  0.166782  0.388795  1
  S  S79  1  0.583234  0.291797  0.389754  1
  S  S80  1  0.666980  0.417025  0.389033  1
  S  S81  1  0.750453  0.541841  0.389738  1
  S  S82  1  0.833719  0.666903  0.389537  1
  S  S83  1  0.915796  0.792103  0.390133  1
  S  S84  1  -0.000000  0.916193  0.389554  1
  S  S85  1  0.583273  0.041910  0.389661  1
  S  S86  1  0.666699  0.166617  0.389676  1
  S  S87  1  0.750109  0.291636  0.389632  1
  S  S88  1  0.833484  0.416254  0.389577  1
  S  S89  1  0.917016  0.540907  0.388694  1
  S  S90  1  0.000000  0.665811  0.390170  1
  S  S91  1  0.749568  0.041701  0.389480  1
  S  S92  1  0.833364  0.166352  0.389048  1
  S  S93  1  0.916613  0.291231  0.389682  1
  S  S94  1  0.000000  0.416182  0.389040  1
  S  S95  1  0.916539  0.041155  0.389714  1
  S  S96  1  0.000000  0.166054  0.389729  1
  S  S97  1  0.084204  0.792103  0.609867  1
  S  S98  1  0.167645  0.916748  0.611295  1
  S  S99  1  0.082984  0.540907  0.611306  1
  S  S100  1  0.166281  0.666903  0.610463  1
  S  S101  1  0.250641  0.792275  0.611300  1
  S  S102  1  0.333810  0.916826  0.610960  1
  S  S103  1  0.083387  0.291231  0.610318  1
  S  S104  1  0.166516  0.416254  0.610423  1
  S  S105  1  0.249547  0.541841  0.610262  1
  S  S106  1  0.333100  0.666977  0.610318  1
  S  S107  1  0.416904  0.791977  0.610604  1
  S  S108  1  0.500000  0.916924  0.610684  1
  S  S109  1  0.083461  0.041155  0.610286  1
  S  S110  1  0.166636  0.166352  0.610952  1
  S  S111  1  0.249891  0.291636  0.610368  1
  S  S112  1  0.333020  0.417025  0.610967  1
  S  S113  1  0.416467  0.541992  0.610325  1
  S  S114  1  0.500000  0.666932  0.610761  1
  S  S115  1  0.583096  0.791977  0.610604  1
  S  S116  1  0.666190  0.916826  0.610960  1
  S  S117  1  0.250432  0.041701  0.610520  1
  S  S118  1  0.333301  0.166617  0.610324  1
  S  S119  1  0.416766  0.291797  0.610246  1
  S  S120  1  0.500000  0.416718  0.609875  1
  S  S121  1  0.583533  0.541992  0.610325  1
  S  S122  1  0.666900  0.666977  0.610318  1
  S  S123  1  0.749359  0.792275  0.611300  1
  S  S124  1  0.832355  0.916748  0.611295  1
  S  S125  1  0.416727  0.041910  0.610339  1
  S  S126  1  0.500000  0.166782  0.611205  1
  S  S127  1  0.583234  0.291797  0.610246  1
  S  S128  1  0.666980  0.417025  0.610967  1
  S  S129  1  0.750453  0.541841  0.610262  1
  S  S130  1  0.833719  0.666903  0.610463  1
  S  S131  1  0.915796  0.792103  0.609867  1
  S  S132  1  0.000000  0.916193  0.610446  1
  S  S133  1  0.583273  0.041910  0.610339  1
  S  S134  1  0.666699  0.166617  0.610324  1
  S  S135  1  0.750109  0.291636  0.610368  1
  S  S136  1  0.833484  0.416254  0.610423  1
  S  S137  1  0.917016  0.540907  0.611306  1
  S  S138  1  -0.000000  0.665811  0.609830  1
  S  S139  1  0.749568  0.041701  0.610520  1
  S  S140  1  0.833364  0.166352  0.610952  1
  S  S141  1  0.916613  0.291231  0.610318  1
  S  S142  1  -0.000000  0.416182  0.610960  1
  S  S143  1  0.916539  0.041155  0.610286  1
  S  S144  1  -0.000000  0.166054  0.610271  1
