# generated using pymatgen
data_PW48S95
_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   PW48S95
_chemical_formula_sum   'P1 W48 S95'
_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  0.083333  0.791683  0.388382  1
  W  W2  1  0.000119  0.750036  0.499651  1
  W  W3  1  0.083333  0.874938  0.499666  1
  W  W4  1  -0.000122  0.499520  0.499971  1
  W  W5  1  0.083333  0.624221  0.499694  1
  W  W6  1  0.166548  0.750036  0.499651  1
  W  W7  1  0.250802  0.875401  0.499704  1
  W  W8  1  -0.000051  0.250037  0.499994  1
  W  W9  1  0.083333  0.374813  0.499995  1
  W  W10  1  0.166789  0.499520  0.499971  1
  W  W11  1  0.250126  0.624542  0.500268  1
  W  W12  1  0.333834  0.750131  0.500274  1
  W  W13  1  0.417146  0.875152  0.499978  1
  W  W14  1  -0.000375  0.000337  0.500262  1
  W  W15  1  0.083334  0.125129  0.500116  1
  W  W16  1  0.166718  0.250036  0.499995  1
  W  W17  1  0.250029  0.374873  0.500012  1
  W  W18  1  0.333552  0.499738  0.500020  1
  W  W19  1  0.416759  0.624920  0.500117  1
  W  W20  1  0.500298  0.749956  0.500021  1
  W  W21  1  0.583333  0.875123  0.500041  1
  W  W22  1  0.167042  0.000337  0.500262  1
  W  W23  1  0.250153  0.125296  0.500024  1
  W  W24  1  0.333409  0.250073  0.499984  1
  W  W25  1  0.416761  0.374937  0.499982  1
  W  W26  1  0.500015  0.499938  0.499977  1
  W  W27  1  0.583333  0.624956  0.499967  1
  W  W28  1  0.666368  0.749956  0.500021  1
  W  W29  1  0.749520  0.875151  0.499978  1
  W  W30  1  0.333775  0.000342  0.499973  1
  W  W31  1  0.416806  0.125119  0.500019  1
  W  W32  1  0.500002  0.250021  0.499998  1
  W  W33  1  0.583333  0.374992  0.499992  1
  W  W34  1  0.666651  0.499938  0.499977  1
  W  W35  1  0.749907  0.624920  0.500117  1
  W  W36  1  0.832833  0.750131  0.500274  1
  W  W37  1  0.915864  0.875401  0.499704  1
  W  W38  1  0.500176  0.000131  0.500005  1
  W  W39  1  0.583333  0.125066  0.500018  1
  W  W40  1  0.666664  0.250021  0.499998  1
  W  W41  1  0.749905  0.374937  0.499982  1
  W  W42  1  0.833115  0.499738  0.500020  1
  W  W43  1  0.916540  0.624543  0.500268  1
  W  W44  1  0.666491  0.000131  0.500005  1
  W  W45  1  0.749861  0.125119  0.500019  1
  W  W46  1  0.833258  0.250073  0.499984  1
  W  W47  1  0.916637  0.374873  0.500012  1
  W  W48  1  0.832891  0.000342  0.499973  1
  W  W49  1  0.916514  0.125296  0.500024  1
  S  S50  1  0.167167  0.917109  0.389610  1
  S  S51  1  0.083333  0.540918  0.389120  1
  S  S52  1  0.166871  0.666067  0.389591  1
  S  S53  1  0.250668  0.791809  0.389630  1
  S  S54  1  0.334091  0.917046  0.389107  1
  S  S55  1  0.083333  0.291598  0.389160  1
  S  S56  1  0.166696  0.416294  0.389073  1
  S  S57  1  0.250146  0.541227  0.389343  1
  S  S58  1  0.333441  0.666590  0.389581  1
  S  S59  1  0.417142  0.791763  0.389357  1
  S  S60  1  0.500306  0.916859  0.389072  1
  S  S61  1  0.083333  0.041796  0.389561  1
  S  S62  1  0.166676  0.166755  0.389197  1
  S  S63  1  0.250047  0.291629  0.389128  1
  S  S64  1  0.333410  0.416501  0.389140  1
  S  S65  1  0.416743  0.541598  0.389171  1
  S  S66  1  0.500032  0.666601  0.389174  1
  S  S67  1  0.583333  0.791726  0.389071  1
  S  S68  1  0.666360  0.916859  0.389072  1
  S  S69  1  0.250369  0.041988  0.389355  1
  S  S70  1  0.333480  0.166807  0.389137  1
  S  S71  1  0.416713  0.291668  0.389124  1
  S  S72  1  0.500030  0.416631  0.389136  1
  S  S73  1  0.583333  0.541618  0.389162  1
  S  S74  1  0.666635  0.666601  0.389174  1
  S  S75  1  0.749524  0.791763  0.389357  1
  S  S76  1  0.832576  0.917046  0.389107  1
  S  S77  1  0.417026  0.041897  0.389072  1
  S  S78  1  0.500074  0.166721  0.389151  1
  S  S79  1  0.583333  0.291664  0.389213  1
  S  S80  1  0.666637  0.416631  0.389136  1
  S  S81  1  0.749923  0.541598  0.389171  1
  S  S82  1  0.833226  0.666590  0.389581  1
  S  S83  1  0.915999  0.791809  0.389631  1
  S  S84  1  -0.000500  0.917109  0.389610  1
  S  S85  1  0.583333  0.041764  0.389103  1
  S  S86  1  0.666593  0.166721  0.389151  1
  S  S87  1  0.749953  0.291668  0.389124  1
  S  S88  1  0.833256  0.416501  0.389140  1
  S  S89  1  0.916521  0.541227  0.389343  1
  S  S90  1  -0.000204  0.666067  0.389591  1
  S  S91  1  0.749641  0.041897  0.389072  1
  S  S92  1  0.833187  0.166807  0.389137  1
  S  S93  1  0.916620  0.291629  0.389128  1
  S  S94  1  -0.000029  0.416294  0.389073  1
  S  S95  1  0.916298  0.041988  0.389355  1
  S  S96  1  -0.000009  0.166755  0.389197  1
  S  S97  1  0.083333  0.791683  0.611008  1
  S  S98  1  0.167339  0.916863  0.610321  1
  S  S99  1  0.083333  0.541112  0.610591  1
  S  S100  1  0.166522  0.666059  0.610327  1
  S  S101  1  0.250493  0.792060  0.610298  1
  S  S102  1  0.333895  0.916952  0.610611  1
  S  S103  1  0.083333  0.291594  0.610843  1
  S  S104  1  0.166696  0.416343  0.610923  1
  S  S105  1  0.250096  0.541116  0.610758  1
  S  S106  1  0.333518  0.666548  0.610789  1
  S  S107  1  0.417210  0.791856  0.610744  1
  S  S108  1  0.500249  0.916854  0.610947  1
  S  S109  1  0.083333  0.041868  0.610792  1
  S  S110  1  0.166717  0.166799  0.610879  1
  S  S111  1  0.250044  0.291626  0.610861  1
  S  S112  1  0.333424  0.416485  0.610848  1
  S  S113  1  0.416772  0.541541  0.610891  1
  S  S114  1  0.500104  0.666593  0.610872  1
  S  S115  1  0.583333  0.791729  0.610931  1
  S  S116  1  0.666418  0.916854  0.610947  1
  S  S117  1  0.250498  0.042005  0.610743  1
  S  S118  1  0.333485  0.166825  0.610859  1
  S  S119  1  0.416711  0.291674  0.610842  1
  S  S120  1  0.500032  0.416636  0.610829  1
  S  S121  1  0.583333  0.541614  0.610799  1
  S  S122  1  0.666563  0.666593  0.610872  1
  S  S123  1  0.749457  0.791856  0.610744  1
  S  S124  1  0.832771  0.916952  0.610611  1
  S  S125  1  0.416980  0.041874  0.610930  1
  S  S126  1  0.500079  0.166727  0.610871  1
  S  S127  1  0.583333  0.291667  0.610780  1
  S  S128  1  0.666635  0.416636  0.610829  1
  S  S129  1  0.749895  0.541541  0.610891  1
  S  S130  1  0.833148  0.666548  0.610789  1
  S  S131  1  0.916173  0.792060  0.610298  1
  S  S132  1  -0.000673  0.916863  0.610321  1
  S  S133  1  0.583333  0.041772  0.610939  1
  S  S134  1  0.666588  0.166727  0.610871  1
  S  S135  1  0.749956  0.291674  0.610842  1
  S  S136  1  0.833243  0.416485  0.610848  1
  S  S137  1  0.916571  0.541116  0.610758  1
  S  S138  1  0.000144  0.666059  0.610327  1
  S  S139  1  0.749687  0.041874  0.610930  1
  S  S140  1  0.833182  0.166825  0.610859  1
  S  S141  1  0.916623  0.291626  0.610861  1
  S  S142  1  -0.000029  0.416343  0.610923  1
  S  S143  1  0.916169  0.042005  0.610743  1
  S  S144  1  -0.000049  0.166800  0.610878  1
