# 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  0.749803  0.500000  1
  W  W2  1  0.084548  0.876665  0.500000  1
  W  W3  1  -0.000000  0.499208  0.500000  1
  W  W4  1  0.084424  0.623246  0.500000  1
  W  W5  1  0.168933  0.750086  0.500000  1
  W  W6  1  0.250782  0.875405  0.500000  1
  W  W7  1  -0.000000  0.249406  0.500000  1
  W  W8  1  0.083330  0.374347  0.500000  1
  W  W9  1  0.165914  0.499362  0.500000  1
  W  W10  1  0.249631  0.625298  0.500001  1
  W  W11  1  0.333635  0.750877  0.500001  1
  W  W12  1  0.417055  0.875407  0.500000  1
  W  W13  1  -0.000000  -0.000512  0.500000  1
  W  W14  1  0.083430  0.124643  0.500000  1
  W  W15  1  0.166651  0.249524  0.500000  1
  W  W16  1  0.249913  0.374902  0.500000  1
  W  W17  1  0.333221  0.500146  0.500001  1
  W  W18  1  0.416645  0.625347  0.500001  1
  W  W19  1  0.500000  0.750366  0.499999  1
  W  W20  1  0.582945  0.875407  0.499999  1
  W  W21  1  0.167689  -0.000292  0.500000  1
  W  W22  1  0.250091  0.124891  0.500000  1
  W  W23  1  0.333334  0.250026  0.500000  1
  W  W24  1  0.416432  0.375186  0.500000  1
  W  W25  1  0.500000  0.500423  0.500000  1
  W  W26  1  0.583355  0.625347  0.499999  1
  W  W27  1  0.666365  0.750877  0.499999  1
  W  W28  1  0.749218  0.875405  0.500000  1
  W  W29  1  0.333743  0.000246  0.500000  1
  W  W30  1  0.416945  0.125160  0.500000  1
  W  W31  1  0.500000  0.250016  0.500000  1
  W  W32  1  0.583568  0.375186  0.500000  1
  W  W33  1  0.666779  0.500146  0.499999  1
  W  W34  1  0.750369  0.625298  0.499999  1
  W  W35  1  0.831067  0.750086  0.499999  1
  W  W36  1  0.915452  0.876665  0.500000  1
  W  W37  1  0.500000  0.000179  0.500000  1
  W  W38  1  0.583055  0.125161  0.500000  1
  W  W39  1  0.666666  0.250026  0.500000  1
  W  W40  1  0.750087  0.374902  0.500000  1
  W  W41  1  0.834086  0.499362  0.499999  1
  W  W42  1  0.915576  0.623246  0.500000  1
  W  W43  1  0.666257  0.000246  0.500000  1
  W  W44  1  0.749909  0.124891  0.500000  1
  W  W45  1  0.833349  0.249524  0.500000  1
  W  W46  1  0.916670  0.374347  0.500000  1
  W  W47  1  0.832311  -0.000292  0.500000  1
  W  W48  1  0.916570  0.124643  0.500000  1
  S  S49  1  0.084253  0.792146  0.390126  1
  S  S50  1  0.167716  0.916820  0.388639  1
  S  S51  1  0.082991  0.540782  0.388630  1
  S  S52  1  0.166330  0.666885  0.389657  1
  S  S53  1  0.250741  0.792358  0.388644  1
  S  S54  1  0.333940  0.917038  0.389218  1
  S  S55  1  0.083279  0.291074  0.389400  1
  S  S56  1  0.166497  0.416231  0.389335  1
  S  S57  1  0.249572  0.541761  0.389708  1
  S  S58  1  0.333152  0.667050  0.389604  1
  S  S59  1  0.416893  0.792083  0.389263  1
  S  S60  1  0.500000  0.917050  0.389134  1
  S  S61  1  0.083530  0.041187  0.389626  1
  S  S62  1  0.166695  0.166293  0.389391  1
  S  S63  1  0.249904  0.291532  0.389522  1
  S  S64  1  0.333125  0.416829  0.389495  1
  S  S65  1  0.416540  0.541998  0.389479  1
  S  S66  1  0.500000  0.667000  0.389440  1
  S  S67  1  0.583108  0.792083  0.389264  1
  S  S68  1  0.666060  0.917038  0.389219  1
  S  S69  1  0.250433  0.041712  0.389265  1
  S  S70  1  0.333388  0.166667  0.389523  1
  S  S71  1  0.416674  0.291791  0.389547  1
  S  S72  1  0.500000  0.416943  0.389675  1
  S  S73  1  0.583460  0.541998  0.389480  1
  S  S74  1  0.666848  0.667050  0.389605  1
  S  S75  1  0.749259  0.792358  0.388645  1
  S  S76  1  0.832284  0.916820  0.388640  1
  S  S77  1  0.416882  0.041884  0.389326  1
  S  S78  1  0.500000  0.166846  0.389338  1
  S  S79  1  0.583326  0.291791  0.389547  1
  S  S80  1  0.666875  0.416829  0.389496  1
  S  S81  1  0.750428  0.541761  0.389709  1
  S  S82  1  0.833671  0.666885  0.389656  1
  S  S83  1  0.915747  0.792146  0.390126  1
  S  S84  1  -0.000000  0.916253  0.389665  1
  S  S85  1  0.583118  0.041884  0.389326  1
  S  S86  1  0.666613  0.166667  0.389523  1
  S  S87  1  0.750096  0.291532  0.389522  1
  S  S88  1  0.833503  0.416231  0.389335  1
  S  S89  1  0.917009  0.540782  0.388631  1
  S  S90  1  -0.000000  0.665770  0.390180  1
  S  S91  1  0.749567  0.041712  0.389266  1
  S  S92  1  0.833305  0.166293  0.389391  1
  S  S93  1  0.916721  0.291074  0.389400  1
  S  S94  1  -0.000000  0.415873  0.389348  1
  S  S95  1  0.916470  0.041187  0.389626  1
  S  S96  1  -0.000000  0.166120  0.389424  1
  S  S97  1  0.084253  0.792146  0.609874  1
  S  S98  1  0.167716  0.916820  0.611360  1
  S  S99  1  0.082991  0.540782  0.611370  1
  S  S100  1  0.166330  0.666885  0.610343  1
  S  S101  1  0.250741  0.792358  0.611355  1
  S  S102  1  0.333940  0.917038  0.610782  1
  S  S103  1  0.083279  0.291074  0.610600  1
  S  S104  1  0.166497  0.416231  0.610665  1
  S  S105  1  0.249572  0.541761  0.610291  1
  S  S106  1  0.333152  0.667050  0.610395  1
  S  S107  1  0.416892  0.792083  0.610737  1
  S  S108  1  0.500000  0.917050  0.610867  1
  S  S109  1  0.083530  0.041187  0.610374  1
  S  S110  1  0.166695  0.166293  0.610609  1
  S  S111  1  0.249904  0.291532  0.610479  1
  S  S112  1  0.333125  0.416829  0.610504  1
  S  S113  1  0.416540  0.541998  0.610520  1
  S  S114  1  0.500000  0.667000  0.610560  1
  S  S115  1  0.583107  0.792083  0.610737  1
  S  S116  1  0.666060  0.917039  0.610782  1
  S  S117  1  0.250433  0.041712  0.610735  1
  S  S118  1  0.333388  0.166667  0.610477  1
  S  S119  1  0.416674  0.291791  0.610453  1
  S  S120  1  0.500000  0.416943  0.610325  1
  S  S121  1  0.583460  0.541998  0.610521  1
  S  S122  1  0.666848  0.667050  0.610396  1
  S  S123  1  0.749259  0.792358  0.611356  1
  S  S124  1  0.832284  0.916820  0.611361  1
  S  S125  1  0.416882  0.041884  0.610674  1
  S  S126  1  0.500000  0.166846  0.610662  1
  S  S127  1  0.583326  0.291791  0.610453  1
  S  S128  1  0.666875  0.416829  0.610505  1
  S  S129  1  0.750428  0.541761  0.610292  1
  S  S130  1  0.833670  0.666885  0.610344  1
  S  S131  1  0.915747  0.792146  0.609874  1
  S  S132  1  -0.000000  0.916253  0.610335  1
  S  S133  1  0.583118  0.041884  0.610674  1
  S  S134  1  0.666613  0.166667  0.610477  1
  S  S135  1  0.750096  0.291532  0.610479  1
  S  S136  1  0.833503  0.416231  0.610665  1
  S  S137  1  0.917009  0.540782  0.611370  1
  S  S138  1  0.000000  0.665770  0.609820  1
  S  S139  1  0.749567  0.041712  0.610735  1
  S  S140  1  0.833305  0.166293  0.610609  1
  S  S141  1  0.916721  0.291074  0.610600  1
  S  S142  1  -0.000000  0.415873  0.610652  1
  S  S143  1  0.916470  0.041187  0.610374  1
  S  S144  1  -0.000000  0.166120  0.610576  1
