# 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  0.791672  0.387986  1
  W  W2  1  0.000041  0.750008  0.499832  1
  W  W3  1  0.083333  0.874988  0.499831  1
  W  W4  1  -0.000037  0.499579  0.499973  1
  W  W5  1  0.083333  0.624285  0.499774  1
  W  W6  1  0.166626  0.750007  0.499832  1
  W  W7  1  0.250701  0.875364  0.499779  1
  W  W8  1  -0.000029  0.249923  0.499993  1
  W  W9  1  0.083333  0.374759  0.499982  1
  W  W10  1  0.166704  0.499579  0.499973  1
  W  W11  1  0.249997  0.624670  0.500269  1
  W  W12  1  0.333633  0.750163  0.500264  1
  W  W13  1  0.417020  0.875195  0.499977  1
  W  W14  1  -0.000319  0.000167  0.500260  1
  W  W15  1  0.083333  0.124959  0.500088  1
  W  W16  1  0.166695  0.249923  0.499993  1
  W  W17  1  0.250054  0.374828  0.499988  1
  W  W18  1  0.333400  0.499819  0.500007  1
  W  W19  1  0.416635  0.625001  0.500088  1
  W  W20  1  0.500138  0.750059  0.499997  1
  W  W21  1  0.583333  0.875122  0.499985  1
  W  W22  1  0.166986  0.000167  0.500260  1
  W  W23  1  0.250145  0.125123  0.500006  1
  W  W24  1  0.333405  0.250006  0.499984  1
  W  W25  1  0.416709  0.374948  0.499982  1
  W  W26  1  0.500007  0.499977  0.499989  1
  W  W27  1  0.583333  0.625005  0.499984  1
  W  W28  1  0.666529  0.750059  0.499997  1
  W  W29  1  0.749646  0.875195  0.499977  1
  W  W30  1  0.333708  0.000250  0.499975  1
  W  W31  1  0.416795  0.125136  0.499991  1
  W  W32  1  0.500035  0.250044  0.499995  1
  W  W33  1  0.583333  0.375000  0.499992  1
  W  W34  1  0.666659  0.499977  0.499989  1
  W  W35  1  0.750032  0.625001  0.500088  1
  W  W36  1  0.833034  0.750163  0.500264  1
  W  W37  1  0.915966  0.875364  0.499779  1
  W  W38  1  0.500146  0.000168  0.499982  1
  W  W39  1  0.583333  0.125115  0.500001  1
  W  W40  1  0.666632  0.250044  0.499995  1
  W  W41  1  0.749958  0.374948  0.499982  1
  W  W42  1  0.833267  0.499819  0.500007  1
  W  W43  1  0.916670  0.624670  0.500269  1
  W  W44  1  0.666521  0.000168  0.499982  1
  W  W45  1  0.749871  0.125136  0.499991  1
  W  W46  1  0.833261  0.250006  0.499984  1
  W  W47  1  0.916613  0.374828  0.499988  1
  W  W48  1  0.832959  0.000250  0.499975  1
  W  W49  1  0.916522  0.125123  0.500007  1
  S  S50  1  0.166997  0.916824  0.389550  1
  S  S51  1  0.083333  0.541019  0.389155  1
  S  S52  1  0.166654  0.666342  0.389545  1
  S  S53  1  0.250302  0.791837  0.389555  1
  S  S54  1  0.333934  0.917003  0.389143  1
  S  S55  1  0.083333  0.291507  0.389214  1
  S  S56  1  0.166702  0.416328  0.389171  1
  S  S57  1  0.250024  0.541422  0.389356  1
  S  S58  1  0.333234  0.666703  0.389591  1
  S  S59  1  0.416862  0.791778  0.389341  1
  S  S60  1  0.500215  0.916854  0.389155  1
  S  S61  1  0.083333  0.041571  0.389581  1
  S  S62  1  0.166677  0.166616  0.389276  1
  S  S63  1  0.250033  0.291561  0.389208  1
  S  S64  1  0.333376  0.416540  0.389210  1
  S  S65  1  0.416661  0.541654  0.389295  1
  S  S66  1  0.499980  0.666669  0.389298  1
  S  S67  1  0.583333  0.791744  0.389178  1
  S  S68  1  0.666452  0.916854  0.389155  1
  S  S69  1  0.250218  0.041805  0.389344  1
  S  S70  1  0.333437  0.166740  0.389196  1
  S  S71  1  0.416715  0.291659  0.389202  1
  S  S72  1  0.500013  0.416654  0.389232  1
  S  S73  1  0.583333  0.541659  0.389249  1
  S  S74  1  0.666688  0.666669  0.389298  1
  S  S75  1  0.749804  0.791778  0.389341  1
  S  S76  1  0.832732  0.917003  0.389143  1
  S  S77  1  0.416932  0.041885  0.389157  1
  S  S78  1  0.500061  0.166765  0.389196  1
  S  S79  1  0.583333  0.291695  0.389220  1
  S  S80  1  0.666654  0.416654  0.389232  1
  S  S81  1  0.750006  0.541654  0.389295  1
  S  S82  1  0.833433  0.666703  0.389591  1
  S  S83  1  0.916365  0.791837  0.389555  1
  S  S84  1  -0.000330  0.916824  0.389550  1
  S  S85  1  0.583333  0.041832  0.389172  1
  S  S86  1  0.666606  0.166765  0.389196  1
  S  S87  1  0.749952  0.291659  0.389202  1
  S  S88  1  0.833291  0.416540  0.389210  1
  S  S89  1  0.916643  0.541422  0.389356  1
  S  S90  1  0.000013  0.666342  0.389545  1
  S  S91  1  0.749734  0.041885  0.389157  1
  S  S92  1  0.833230  0.166740  0.389196  1
  S  S93  1  0.916633  0.291561  0.389208  1
  S  S94  1  -0.000035  0.416328  0.389171  1
  S  S95  1  0.916449  0.041804  0.389345  1
  S  S96  1  -0.000010  0.166616  0.389276  1
  S  S97  1  0.083333  0.791677  0.610840  1
  S  S98  1  0.167405  0.916756  0.610497  1
  S  S99  1  0.083333  0.541156  0.610649  1
  S  S100  1  0.166371  0.666059  0.610503  1
  S  S101  1  0.250439  0.792181  0.610487  1
  S  S102  1  0.333803  0.916934  0.610666  1
  S  S103  1  0.083333  0.291514  0.610771  1
  S  S104  1  0.166694  0.416350  0.610784  1
  S  S105  1  0.250000  0.541286  0.610733  1
  S  S106  1  0.333324  0.666660  0.610773  1
  S  S107  1  0.416986  0.791858  0.610731  1
  S  S108  1  0.500193  0.916855  0.610804  1
  S  S109  1  0.083333  0.041658  0.610778  1
  S  S110  1  0.166712  0.166650  0.610769  1
  S  S111  1  0.250037  0.291565  0.610766  1
  S  S112  1  0.333383  0.416522  0.610766  1
  S  S113  1  0.416676  0.541606  0.610749  1
  S  S114  1  0.500029  0.666681  0.610729  1
  S  S115  1  0.583333  0.791750  0.610782  1
  S  S116  1  0.666474  0.916855  0.610805  1
  S  S117  1  0.250362  0.041855  0.610737  1
  S  S118  1  0.333447  0.166754  0.610783  1
  S  S119  1  0.416709  0.291663  0.610767  1
  S  S120  1  0.500013  0.416652  0.610741  1
  S  S121  1  0.583333  0.541656  0.610726  1
  S  S122  1  0.666637  0.666681  0.610729  1
  S  S123  1  0.749681  0.791858  0.610731  1
  S  S124  1  0.832864  0.916934  0.610666  1
  S  S125  1  0.416920  0.041868  0.610804  1
  S  S126  1  0.500058  0.166765  0.610797  1
  S  S127  1  0.583333  0.291697  0.610767  1
  S  S128  1  0.666653  0.416652  0.610741  1
  S  S129  1  0.749990  0.541606  0.610749  1
  S  S130  1  0.833343  0.666660  0.610773  1
  S  S131  1  0.916228  0.792181  0.610487  1
  S  S132  1  -0.000738  0.916756  0.610497  1
  S  S133  1  0.583333  0.041826  0.610818  1
  S  S134  1  0.666609  0.166765  0.610797  1
  S  S135  1  0.749957  0.291663  0.610767  1
  S  S136  1  0.833283  0.416522  0.610766  1
  S  S137  1  0.916666  0.541286  0.610733  1
  S  S138  1  0.000295  0.666059  0.610503  1
  S  S139  1  0.749747  0.041868  0.610804  1
  S  S140  1  0.833219  0.166754  0.610783  1
  S  S141  1  0.916630  0.291565  0.610766  1
  S  S142  1  -0.000027  0.416350  0.610784  1
  S  S143  1  0.916305  0.041855  0.610737  1
  S  S144  1  -0.000046  0.166650  0.610769  1
