# 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  0.776145  0.499998  1
  W  W2  1  0.084147  0.877156  0.500001  1
  W  W3  1  0.000000  0.497447  0.500008  1
  W  W4  1  0.082245  0.620498  0.500006  1
  W  W5  1  0.171687  0.751785  0.500003  1
  W  W6  1  0.251228  0.875823  0.499998  1
  W  W7  1  -0.000000  0.249228  0.499995  1
  W  W8  1  0.083584  0.373535  0.500002  1
  W  W9  1  0.167168  0.498144  0.500007  1
  W  W10  1  0.249740  0.624935  0.500006  1
  W  W11  1  0.334671  0.750380  0.500001  1
  W  W12  1  0.417207  0.875527  0.499993  1
  W  W13  1  0.000000  0.000449  0.499999  1
  W  W14  1  0.083461  0.124910  0.499997  1
  W  W15  1  0.166896  0.249464  0.499999  1
  W  W16  1  0.250402  0.374259  0.500004  1
  W  W17  1  0.333397  0.499825  0.500005  1
  W  W18  1  0.416723  0.625090  0.500003  1
  W  W19  1  0.500000  0.750196  0.499998  1
  W  W20  1  0.582794  0.875527  0.499992  1
  W  W21  1  0.167399  0.000563  0.500000  1
  W  W22  1  0.250325  0.125178  0.499997  1
  W  W23  1  0.333616  0.249950  0.500000  1
  W  W24  1  0.416792  0.375038  0.500004  1
  W  W25  1  0.500000  0.500066  0.500005  1
  W  W26  1  0.583277  0.625090  0.500003  1
  W  W27  1  0.665329  0.750380  0.500000  1
  W  W28  1  0.748772  0.875823  0.499996  1
  W  W29  1  0.333809  0.000705  0.499994  1
  W  W30  1  0.416873  0.125358  0.499994  1
  W  W31  1  0.500000  0.250215  0.499998  1
  W  W32  1  0.583208  0.375038  0.500002  1
  W  W33  1  0.666602  0.499825  0.500004  1
  W  W34  1  0.750259  0.624935  0.500006  1
  W  W35  1  0.828313  0.751785  0.500002  1
  W  W36  1  0.915854  0.877155  0.500000  1
  W  W37  1  0.500000  0.000516  0.499987  1
  W  W38  1  0.583126  0.125358  0.499991  1
  W  W39  1  0.666384  0.249950  0.499995  1
  W  W40  1  0.749598  0.374259  0.500001  1
  W  W41  1  0.832832  0.498144  0.500006  1
  W  W42  1  0.917755  0.620498  0.500006  1
  W  W43  1  0.666192  0.000705  0.499991  1
  W  W44  1  0.749676  0.125178  0.499993  1
  W  W45  1  0.833104  0.249464  0.499995  1
  W  W46  1  0.916416  0.373535  0.500001  1
  W  W47  1  0.832601  0.000563  0.499997  1
  W  W48  1  0.916540  0.124910  0.499994  1
  S  S49  1  0.087254  0.791372  0.392156  1
  S  S50  1  0.167601  0.917518  0.388995  1
  S  S51  1  0.083703  0.538100  0.388572  1
  S  S52  1  0.165218  0.666616  0.391114  1
  S  S53  1  0.253258  0.793062  0.388160  1
  S  S54  1  0.334191  0.917553  0.389137  1
  S  S55  1  0.083444  0.290598  0.389057  1
  S  S56  1  0.167053  0.415152  0.389075  1
  S  S57  1  0.249992  0.541379  0.389413  1
  S  S58  1  0.333365  0.666671  0.389357  1
  S  S59  1  0.417436  0.792114  0.389073  1
  S  S60  1  0.500000  0.917327  0.388986  1
  S  S61  1  0.083604  0.041823  0.389251  1
  S  S62  1  0.166828  0.166421  0.389130  1
  S  S63  1  0.250266  0.291148  0.389141  1
  S  S64  1  0.333491  0.416519  0.389220  1
  S  S65  1  0.416679  0.541708  0.389312  1
  S  S66  1  0.500000  0.666744  0.389197  1
  S  S67  1  0.582564  0.792114  0.389073  1
  S  S68  1  0.665810  0.917554  0.389138  1
  S  S69  1  0.250519  0.042156  0.389040  1
  S  S70  1  0.333608  0.166838  0.389141  1
  S  S71  1  0.416791  0.291813  0.389169  1
  S  S72  1  0.500000  0.416793  0.389190  1
  S  S73  1  0.583321  0.541709  0.389311  1
  S  S74  1  0.666635  0.666671  0.389356  1
  S  S75  1  0.746742  0.793062  0.388161  1
  S  S76  1  0.832399  0.917518  0.388996  1
  S  S77  1  0.416943  0.042235  0.389077  1
  S  S78  1  0.500000  0.167039  0.389115  1
  S  S79  1  0.583209  0.291812  0.389170  1
  S  S80  1  0.666508  0.416518  0.389220  1
  S  S81  1  0.750008  0.541379  0.389412  1
  S  S82  1  0.834782  0.666616  0.391113  1
  S  S83  1  0.912746  0.791372  0.392156  1
  S  S84  1  0.000000  0.917506  0.388336  1
  S  S85  1  0.583058  0.042235  0.389078  1
  S  S86  1  0.666392  0.166838  0.389143  1
  S  S87  1  0.749734  0.291147  0.389143  1
  S  S88  1  0.832947  0.415152  0.389076  1
  S  S89  1  0.916298  0.538099  0.388572  1
  S  S90  1  0.000000  0.661973  0.392225  1
  S  S91  1  0.749482  0.042156  0.389041  1
  S  S92  1  0.833171  0.166420  0.389132  1
  S  S93  1  0.916555  0.290598  0.389058  1
  S  S94  1  -0.000000  0.414596  0.389058  1
  S  S95  1  0.916397  0.041823  0.389252  1
  S  S96  1  0.000000  0.166199  0.389098  1
  S  S97  1  0.087253  0.791371  0.607839  1
  S  S98  1  0.167600  0.917517  0.611007  1
  S  S99  1  0.083703  0.538100  0.611418  1
  S  S100  1  0.165217  0.666615  0.608882  1
  S  S101  1  0.253256  0.793062  0.611840  1
  S  S102  1  0.334191  0.917553  0.610865  1
  S  S103  1  0.083445  0.290599  0.610944  1
  S  S104  1  0.167053  0.415153  0.610918  1
  S  S105  1  0.249991  0.541378  0.610581  1
  S  S106  1  0.333365  0.666671  0.610641  1
  S  S107  1  0.417437  0.792114  0.610929  1
  S  S108  1  0.500000  0.917326  0.611017  1
  S  S109  1  0.083603  0.041823  0.610755  1
  S  S110  1  0.166828  0.166421  0.610874  1
  S  S111  1  0.250266  0.291149  0.610859  1
  S  S112  1  0.333490  0.416519  0.610777  1
  S  S113  1  0.416678  0.541708  0.610684  1
  S  S114  1  0.500000  0.666743  0.610801  1
  S  S115  1  0.582564  0.792114  0.610929  1
  S  S116  1  0.665809  0.917552  0.610866  1
  S  S117  1  0.250519  0.042156  0.610966  1
  S  S118  1  0.333608  0.166838  0.610865  1
  S  S119  1  0.416790  0.291813  0.610832  1
  S  S120  1  0.500000  0.416793  0.610808  1
  S  S121  1  0.583322  0.541709  0.610684  1
  S  S122  1  0.666635  0.666671  0.610641  1
  S  S123  1  0.746744  0.793062  0.611840  1
  S  S124  1  0.832400  0.917517  0.611008  1
  S  S125  1  0.416944  0.042234  0.610930  1
  S  S126  1  0.499999  0.167040  0.610894  1
  S  S127  1  0.583209  0.291813  0.610833  1
  S  S128  1  0.666509  0.416520  0.610776  1
  S  S129  1  0.750008  0.541378  0.610581  1
  S  S130  1  0.834784  0.666615  0.608881  1
  S  S131  1  0.912747  0.791371  0.607839  1
  S  S132  1  0.000000  0.917505  0.611666  1
  S  S133  1  0.583056  0.042234  0.610931  1
  S  S134  1  0.666392  0.166838  0.610867  1
  S  S135  1  0.749734  0.291149  0.610861  1
  S  S136  1  0.832947  0.415153  0.610919  1
  S  S137  1  0.916297  0.538100  0.611418  1
  S  S138  1  -0.000000  0.661969  0.607771  1
  S  S139  1  0.749481  0.042156  0.610968  1
  S  S140  1  0.833172  0.166421  0.610876  1
  S  S141  1  0.916555  0.290599  0.610945  1
  S  S142  1  -0.000000  0.414597  0.610937  1
  S  S143  1  0.916397  0.041823  0.610756  1
  S  S144  1  0.000000  0.166199  0.610908  1
