# 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  0.749937  0.500000  1
  W  W2  1  0.086383  0.877912  0.500000  1
  W  W3  1  0.000000  0.499048  0.500000  1
  W  W4  1  0.084702  0.621284  0.500000  1
  W  W5  1  0.171020  0.750808  0.500000  1
  W  W6  1  0.250912  0.875503  0.500000  1
  W  W7  1  -0.000000  0.249977  0.500000  1
  W  W8  1  0.083596  0.374387  0.500000  1
  W  W9  1  0.166960  0.498993  0.500000  1
  W  W10  1  0.250302  0.624767  0.500000  1
  W  W11  1  0.334243  0.750235  0.500000  1
  W  W12  1  0.417218  0.875192  0.500000  1
  W  W13  1  -0.000000  0.000393  0.500000  1
  W  W14  1  0.083532  0.125338  0.500000  1
  W  W15  1  0.166805  0.249959  0.500000  1
  W  W16  1  0.250348  0.374622  0.500000  1
  W  W17  1  0.333569  0.499637  0.500000  1
  W  W18  1  0.416936  0.624834  0.500000  1
  W  W19  1  0.500000  0.749876  0.500000  1
  W  W20  1  0.582782  0.875192  0.500000  1
  W  W21  1  0.167549  0.000751  0.500000  1
  W  W22  1  0.250278  0.125442  0.500000  1
  W  W23  1  0.333534  0.250033  0.500000  1
  W  W24  1  0.416793  0.374872  0.500000  1
  W  W25  1  0.500000  0.499798  0.500000  1
  W  W26  1  0.583064  0.624834  0.500000  1
  W  W27  1  0.665757  0.750235  0.500000  1
  W  W28  1  0.749088  0.875503  0.500000  1
  W  W29  1  0.333837  0.000559  0.500000  1
  W  W30  1  0.416826  0.125216  0.500000  1
  W  W31  1  0.500000  0.250047  0.500000  1
  W  W32  1  0.583207  0.374872  0.500000  1
  W  W33  1  0.666431  0.499637  0.500000  1
  W  W34  1  0.749698  0.624767  0.500000  1
  W  W35  1  0.828980  0.750808  0.500000  1
  W  W36  1  0.913617  0.877912  0.500000  1
  W  W37  1  0.500000  0.000219  0.500000  1
  W  W38  1  0.583174  0.125216  0.500000  1
  W  W39  1  0.666466  0.250033  0.500000  1
  W  W40  1  0.749652  0.374622  0.500000  1
  W  W41  1  0.833040  0.498993  0.500000  1
  W  W42  1  0.915298  0.621284  0.500000  1
  W  W43  1  0.666163  0.000559  0.500000  1
  W  W44  1  0.749722  0.125442  0.500000  1
  W  W45  1  0.833195  0.249959  0.500000  1
  W  W46  1  0.916404  0.374387  0.500000  1
  W  W47  1  0.832451  0.000751  0.500000  1
  W  W48  1  0.916468  0.125338  0.500000  1
  S  S49  1  0.083627  0.791855  0.395285  1
  S  S50  1  0.168759  0.918096  0.388135  1
  S  S51  1  0.083676  0.539403  0.388161  1
  S  S52  1  0.166816  0.666560  0.390045  1
  S  S53  1  0.252285  0.792568  0.388084  1
  S  S54  1  0.334173  0.917191  0.389284  1
  S  S55  1  0.083424  0.291361  0.389074  1
  S  S56  1  0.167040  0.415868  0.389137  1
  S  S57  1  0.250332  0.541222  0.389338  1
  S  S58  1  0.333797  0.666553  0.389327  1
  S  S59  1  0.417250  0.791816  0.389087  1
  S  S60  1  0.500000  0.916978  0.388967  1
  S  S61  1  0.083588  0.042136  0.389340  1
  S  S62  1  0.166809  0.166852  0.389099  1
  S  S63  1  0.250208  0.291459  0.389116  1
  S  S64  1  0.333565  0.416417  0.389125  1
  S  S65  1  0.416780  0.541463  0.389211  1
  S  S66  1  0.500000  0.666495  0.389089  1
  S  S67  1  0.582750  0.791816  0.389087  1
  S  S68  1  0.665827  0.917191  0.389284  1
  S  S69  1  0.250648  0.042361  0.389124  1
  S  S70  1  0.333592  0.166884  0.389107  1
  S  S71  1  0.416776  0.291651  0.389123  1
  S  S72  1  0.500000  0.416544  0.389139  1
  S  S73  1  0.583220  0.541463  0.389211  1
  S  S74  1  0.666203  0.666553  0.389327  1
  S  S75  1  0.747715  0.792568  0.388084  1
  S  S76  1  0.831241  0.918096  0.388135  1
  S  S77  1  0.416948  0.042012  0.389065  1
  S  S78  1  0.500000  0.166832  0.389102  1
  S  S79  1  0.583224  0.291651  0.389123  1
  S  S80  1  0.666435  0.416417  0.389125  1
  S  S81  1  0.749668  0.541222  0.389338  1
  S  S82  1  0.833184  0.666560  0.390045  1
  S  S83  1  0.916373  0.791855  0.395285  1
  S  S84  1  -0.000000  0.916863  0.390085  1
  S  S85  1  0.583052  0.042012  0.389065  1
  S  S86  1  0.666408  0.166884  0.389107  1
  S  S87  1  0.749792  0.291459  0.389116  1
  S  S88  1  0.832960  0.415868  0.389137  1
  S  S89  1  0.916324  0.539403  0.388161  1
  S  S90  1  -0.000000  0.666344  0.395302  1
  S  S91  1  0.749352  0.042361  0.389124  1
  S  S92  1  0.833191  0.166852  0.389099  1
  S  S93  1  0.916576  0.291361  0.389074  1
  S  S94  1  0.000000  0.415732  0.389320  1
  S  S95  1  0.916412  0.042136  0.389340  1
  S  S96  1  -0.000000  0.166781  0.389224  1
  S  S97  1  0.083627  0.791855  0.604715  1
  S  S98  1  0.168759  0.918096  0.611865  1
  S  S99  1  0.083676  0.539403  0.611839  1
  S  S100  1  0.166816  0.666560  0.609955  1
  S  S101  1  0.252285  0.792568  0.611916  1
  S  S102  1  0.334173  0.917191  0.610716  1
  S  S103  1  0.083424  0.291361  0.610926  1
  S  S104  1  0.167040  0.415868  0.610863  1
  S  S105  1  0.250332  0.541222  0.610662  1
  S  S106  1  0.333797  0.666553  0.610673  1
  S  S107  1  0.417250  0.791816  0.610913  1
  S  S108  1  0.500000  0.916978  0.611033  1
  S  S109  1  0.083588  0.042136  0.610660  1
  S  S110  1  0.166809  0.166852  0.610901  1
  S  S111  1  0.250208  0.291459  0.610884  1
  S  S112  1  0.333565  0.416417  0.610875  1
  S  S113  1  0.416780  0.541463  0.610789  1
  S  S114  1  0.500000  0.666495  0.610911  1
  S  S115  1  0.582750  0.791816  0.610913  1
  S  S116  1  0.665827  0.917191  0.610716  1
  S  S117  1  0.250648  0.042361  0.610876  1
  S  S118  1  0.333592  0.166884  0.610893  1
  S  S119  1  0.416776  0.291651  0.610877  1
  S  S120  1  0.500000  0.416544  0.610861  1
  S  S121  1  0.583220  0.541463  0.610789  1
  S  S122  1  0.666203  0.666553  0.610673  1
  S  S123  1  0.747715  0.792568  0.611916  1
  S  S124  1  0.831241  0.918096  0.611865  1
  S  S125  1  0.416948  0.042012  0.610935  1
  S  S126  1  0.500000  0.166832  0.610898  1
  S  S127  1  0.583224  0.291651  0.610877  1
  S  S128  1  0.666435  0.416417  0.610875  1
  S  S129  1  0.749668  0.541222  0.610662  1
  S  S130  1  0.833184  0.666560  0.609955  1
  S  S131  1  0.916373  0.791855  0.604715  1
  S  S132  1  0.000000  0.916863  0.609915  1
  S  S133  1  0.583052  0.042012  0.610935  1
  S  S134  1  0.666408  0.166884  0.610893  1
  S  S135  1  0.749792  0.291459  0.610884  1
  S  S136  1  0.832960  0.415868  0.610863  1
  S  S137  1  0.916324  0.539403  0.611839  1
  S  S138  1  -0.000000  0.666344  0.604698  1
  S  S139  1  0.749352  0.042361  0.610876  1
  S  S140  1  0.833191  0.166852  0.610901  1
  S  S141  1  0.916576  0.291362  0.610926  1
  S  S142  1  0.000000  0.415732  0.610680  1
  S  S143  1  0.916412  0.042136  0.610660  1
  S  S144  1  0.000000  0.166781  0.610776  1
