# 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  0.749742  0.500000  1
  W  W2  1  0.084647  0.876715  0.500000  1
  W  W3  1  -0.000000  0.498913  0.500001  1
  W  W4  1  0.084385  0.623105  0.500000  1
  W  W5  1  0.168970  0.750175  0.500000  1
  W  W6  1  0.250866  0.875579  0.500000  1
  W  W7  1  0.000000  0.249199  0.500000  1
  W  W8  1  0.083312  0.374013  0.500000  1
  W  W9  1  0.166103  0.499124  0.500000  1
  W  W10  1  0.249807  0.625162  0.500000  1
  W  W11  1  0.333748  0.750946  0.500000  1
  W  W12  1  0.417080  0.875684  0.499999  1
  W  W13  1  -0.000000  -0.000341  0.500000  1
  W  W14  1  0.083483  0.124580  0.500000  1
  W  W15  1  0.166752  0.249448  0.500000  1
  W  W16  1  0.249982  0.374648  0.500000  1
  W  W17  1  0.333247  0.500018  0.500000  1
  W  W18  1  0.416685  0.625369  0.500000  1
  W  W19  1  0.500000  0.750533  0.500000  1
  W  W20  1  0.582920  0.875684  0.499999  1
  W  W21  1  0.167728  -0.000094  0.500000  1
  W  W22  1  0.250294  0.124994  0.500000  1
  W  W23  1  0.333427  0.249980  0.500000  1
  W  W24  1  0.416634  0.375112  0.500000  1
  W  W25  1  0.500000  0.500274  0.500000  1
  W  W26  1  0.583315  0.625369  0.500000  1
  W  W27  1  0.666252  0.750946  0.500000  1
  W  W28  1  0.749134  0.875579  0.500000  1
  W  W29  1  0.333921  0.000485  0.499999  1
  W  W30  1  0.416869  0.125338  0.500000  1
  W  W31  1  0.500000  0.250173  0.500000  1
  W  W32  1  0.583366  0.375112  0.500000  1
  W  W33  1  0.666753  0.500018  0.500000  1
  W  W34  1  0.750193  0.625162  0.500000  1
  W  W35  1  0.831030  0.750175  0.500000  1
  W  W36  1  0.915353  0.876715  0.500000  1
  W  W37  1  0.500000  0.000532  0.500000  1
  W  W38  1  0.583131  0.125338  0.500000  1
  W  W39  1  0.666573  0.249980  0.500000  1
  W  W40  1  0.750018  0.374648  0.500001  1
  W  W41  1  0.833897  0.499124  0.500001  1
  W  W42  1  0.915615  0.623105  0.500000  1
  W  W43  1  0.666079  0.000485  0.500000  1
  W  W44  1  0.749706  0.124994  0.500000  1
  W  W45  1  0.833248  0.249448  0.500001  1
  W  W46  1  0.916688  0.374013  0.500001  1
  W  W47  1  0.832272  -0.000094  0.500000  1
  W  W48  1  0.916517  0.124580  0.500000  1
  S  S49  1  0.084301  0.792205  0.390101  1
  S  S50  1  0.167765  0.916962  0.388588  1
  S  S51  1  0.083057  0.540565  0.388668  1
  S  S52  1  0.166401  0.666826  0.389759  1
  S  S53  1  0.250797  0.792456  0.388640  1
  S  S54  1  0.333964  0.917254  0.389063  1
  S  S55  1  0.083333  0.290833  0.389223  1
  S  S56  1  0.166505  0.416006  0.389260  1
  S  S57  1  0.249654  0.541617  0.389587  1
  S  S58  1  0.333231  0.667082  0.389538  1
  S  S59  1  0.416896  0.792288  0.389179  1
  S  S60  1  0.500000  0.917320  0.389018  1
  S  S61  1  0.083581  0.041226  0.389461  1
  S  S62  1  0.166759  0.166243  0.389243  1
  S  S63  1  0.249991  0.291377  0.389311  1
  S  S64  1  0.333226  0.416689  0.389364  1
  S  S65  1  0.416561  0.541955  0.389419  1
  S  S66  1  0.500000  0.667083  0.389343  1
  S  S67  1  0.583104  0.792288  0.389179  1
  S  S68  1  0.666036  0.917254  0.389063  1
  S  S69  1  0.250516  0.041804  0.389135  1
  S  S70  1  0.333472  0.166765  0.389243  1
  S  S71  1  0.416676  0.291823  0.389323  1
  S  S72  1  0.500000  0.416893  0.389405  1
  S  S73  1  0.583438  0.541955  0.389419  1
  S  S74  1  0.666769  0.667082  0.389537  1
  S  S75  1  0.749203  0.792456  0.388640  1
  S  S76  1  0.832235  0.916962  0.388588  1
  S  S77  1  0.416904  0.042163  0.389099  1
  S  S78  1  0.500000  0.166986  0.389169  1
  S  S79  1  0.583324  0.291823  0.389323  1
  S  S80  1  0.666774  0.416689  0.389364  1
  S  S81  1  0.750346  0.541617  0.389587  1
  S  S82  1  0.833599  0.666826  0.389759  1
  S  S83  1  0.915699  0.792205  0.390101  1
  S  S84  1  -0.000000  0.916342  0.389716  1
  S  S85  1  0.583096  0.042163  0.389099  1
  S  S86  1  0.666528  0.166765  0.389243  1
  S  S87  1  0.750009  0.291377  0.389311  1
  S  S88  1  0.833495  0.416006  0.389260  1
  S  S89  1  0.916944  0.540565  0.388668  1
  S  S90  1  -0.000000  0.665648  0.390149  1
  S  S91  1  0.749485  0.041804  0.389135  1
  S  S92  1  0.833241  0.166243  0.389243  1
  S  S93  1  0.916667  0.290833  0.389223  1
  S  S94  1  0.000000  0.415617  0.389190  1
  S  S95  1  0.916419  0.041226  0.389461  1
  S  S96  1  0.000000  0.165953  0.389280  1
  S  S97  1  0.084301  0.792205  0.609899  1
  S  S98  1  0.167765  0.916962  0.611412  1
  S  S99  1  0.083057  0.540565  0.611332  1
  S  S100  1  0.166401  0.666826  0.610241  1
  S  S101  1  0.250797  0.792456  0.611360  1
  S  S102  1  0.333964  0.917254  0.610938  1
  S  S103  1  0.083333  0.290833  0.610777  1
  S  S104  1  0.166505  0.416006  0.610740  1
  S  S105  1  0.249654  0.541617  0.610412  1
  S  S106  1  0.333231  0.667082  0.610463  1
  S  S107  1  0.416896  0.792288  0.610821  1
  S  S108  1  0.500000  0.917320  0.610983  1
  S  S109  1  0.083581  0.041226  0.610539  1
  S  S110  1  0.166759  0.166243  0.610757  1
  S  S111  1  0.249991  0.291377  0.610689  1
  S  S112  1  0.333226  0.416689  0.610636  1
  S  S113  1  0.416561  0.541955  0.610581  1
  S  S114  1  0.500000  0.667083  0.610658  1
  S  S115  1  0.583104  0.792288  0.610821  1
  S  S116  1  0.666036  0.917254  0.610937  1
  S  S117  1  0.250515  0.041804  0.610865  1
  S  S118  1  0.333472  0.166765  0.610757  1
  S  S119  1  0.416676  0.291823  0.610677  1
  S  S120  1  0.500000  0.416893  0.610595  1
  S  S121  1  0.583439  0.541955  0.610581  1
  S  S122  1  0.666769  0.667082  0.610463  1
  S  S123  1  0.749203  0.792456  0.611360  1
  S  S124  1  0.832235  0.916962  0.611412  1
  S  S125  1  0.416904  0.042163  0.610902  1
  S  S126  1  0.500000  0.166986  0.610831  1
  S  S127  1  0.583324  0.291823  0.610677  1
  S  S128  1  0.666774  0.416689  0.610636  1
  S  S129  1  0.750346  0.541617  0.610412  1
  S  S130  1  0.833599  0.666826  0.610241  1
  S  S131  1  0.915699  0.792205  0.609899  1
  S  S132  1  -0.000000  0.916342  0.610284  1
  S  S133  1  0.583096  0.042163  0.610901  1
  S  S134  1  0.666528  0.166765  0.610757  1
  S  S135  1  0.750009  0.291377  0.610688  1
  S  S136  1  0.833495  0.416006  0.610740  1
  S  S137  1  0.916943  0.540565  0.611332  1
  S  S138  1  -0.000000  0.665648  0.609851  1
  S  S139  1  0.749485  0.041804  0.610865  1
  S  S140  1  0.833241  0.166243  0.610757  1
  S  S141  1  0.916667  0.290833  0.610777  1
  S  S142  1  -0.000000  0.415617  0.610809  1
  S  S143  1  0.916419  0.041226  0.610539  1
  S  S144  1  -0.000000  0.165953  0.610720  1
