# 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  0.791674  0.388768  1
  W  W2  1  -0.000064  0.749954  0.499735  1
  W  W3  1  0.083333  0.875094  0.499731  1
  W  W4  1  -0.000077  0.499529  0.499975  1
  W  W5  1  0.083333  0.624214  0.499714  1
  W  W6  1  0.166731  0.749954  0.499735  1
  W  W7  1  0.250784  0.875402  0.499724  1
  W  W8  1  -0.000036  0.249984  0.499991  1
  W  W9  1  0.083333  0.374776  0.499988  1
  W  W10  1  0.166744  0.499529  0.499975  1
  W  W11  1  0.250063  0.624596  0.500262  1
  W  W12  1  0.333736  0.750141  0.500260  1
  W  W13  1  0.417098  0.875183  0.499980  1
  W  W14  1  -0.000360  0.000261  0.500253  1
  W  W15  1  0.083333  0.125042  0.500093  1
  W  W16  1  0.166703  0.249984  0.499991  1
  W  W17  1  0.250067  0.374836  0.499997  1
  W  W18  1  0.333473  0.499765  0.500012  1
  W  W19  1  0.416682  0.624953  0.500089  1
  W  W20  1  0.500202  0.750010  0.500001  1
  W  W21  1  0.583333  0.875109  0.500004  1
  W  W22  1  0.167027  0.000261  0.500253  1
  W  W23  1  0.250163  0.125217  0.500014  1
  W  W24  1  0.333421  0.250041  0.499987  1
  W  W25  1  0.416730  0.374930  0.499986  1
  W  W26  1  0.500026  0.499934  0.499986  1
  W  W27  1  0.583333  0.624955  0.499975  1
  W  W28  1  0.666465  0.750010  0.500001  1
  W  W29  1  0.749569  0.875183  0.499980  1
  W  W30  1  0.333756  0.000311  0.499976  1
  W  W31  1  0.416807  0.125153  0.500001  1
  W  W32  1  0.500036  0.250039  0.499999  1
  W  W33  1  0.583333  0.374979  0.499995  1
  W  W34  1  0.666641  0.499934  0.499986  1
  W  W35  1  0.749985  0.624953  0.500090  1
  W  W36  1  0.832930  0.750141  0.500260  1
  W  W37  1  0.915883  0.875402  0.499724  1
  W  W38  1  0.500165  0.000169  0.499996  1
  W  W39  1  0.583333  0.125114  0.500007  1
  W  W40  1  0.666630  0.250039  0.499999  1
  W  W41  1  0.749937  0.374930  0.499986  1
  W  W42  1  0.833194  0.499765  0.500012  1
  W  W43  1  0.916604  0.624596  0.500263  1
  W  W44  1  0.666502  0.000169  0.499996  1
  W  W45  1  0.749859  0.125153  0.500001  1
  W  W46  1  0.833246  0.250041  0.499987  1
  W  W47  1  0.916600  0.374836  0.499997  1
  W  W48  1  0.832911  0.000311  0.499976  1
  W  W49  1  0.916504  0.125217  0.500014  1
  S  S50  1  0.167140  0.916987  0.389552  1
  S  S51  1  0.083333  0.540911  0.389148  1
  S  S52  1  0.166751  0.666153  0.389546  1
  S  S53  1  0.250535  0.791859  0.389560  1
  S  S54  1  0.334057  0.917059  0.389137  1
  S  S55  1  0.083333  0.291551  0.389176  1
  S  S56  1  0.166714  0.416299  0.389128  1
  S  S57  1  0.250091  0.541325  0.389363  1
  S  S58  1  0.333327  0.666648  0.389579  1
  S  S59  1  0.416987  0.791769  0.389351  1
  S  S60  1  0.500265  0.916861  0.389131  1
  S  S61  1  0.083333  0.041683  0.389573  1
  S  S62  1  0.166681  0.166692  0.389246  1
  S  S63  1  0.250049  0.291592  0.389164  1
  S  S64  1  0.333406  0.416506  0.389159  1
  S  S65  1  0.416707  0.541609  0.389250  1
  S  S66  1  0.500005  0.666625  0.389262  1
  S  S67  1  0.583333  0.791731  0.389138  1
  S  S68  1  0.666401  0.916861  0.389131  1
  S  S69  1  0.250291  0.041912  0.389359  1
  S  S70  1  0.333466  0.166790  0.389152  1
  S  S71  1  0.416729  0.291659  0.389147  1
  S  S72  1  0.500025  0.416622  0.389176  1
  S  S73  1  0.583333  0.541615  0.389206  1
  S  S74  1  0.666662  0.666625  0.389263  1
  S  S75  1  0.749679  0.791769  0.389351  1
  S  S76  1  0.832609  0.917059  0.389137  1
  S  S77  1  0.416982  0.041914  0.389125  1
  S  S78  1  0.500067  0.166764  0.389153  1
  S  S79  1  0.583333  0.291680  0.389171  1
  S  S80  1  0.666641  0.416622  0.389176  1
  S  S81  1  0.749959  0.541609  0.389250  1
  S  S82  1  0.833339  0.666648  0.389579  1
  S  S83  1  0.916132  0.791859  0.389560  1
  S  S84  1  -0.000473  0.916987  0.389552  1
  S  S85  1  0.583333  0.041827  0.389142  1
  S  S86  1  0.666599  0.166764  0.389153  1
  S  S87  1  0.749938  0.291659  0.389147  1
  S  S88  1  0.833261  0.416506  0.389159  1
  S  S89  1  0.916576  0.541325  0.389363  1
  S  S90  1  -0.000085  0.666154  0.389546  1
  S  S91  1  0.749685  0.041914  0.389125  1
  S  S92  1  0.833200  0.166790  0.389152  1
  S  S93  1  0.916618  0.291592  0.389164  1
  S  S94  1  -0.000048  0.416299  0.389128  1
  S  S95  1  0.916376  0.041912  0.389359  1
  S  S96  1  -0.000015  0.166692  0.389247  1
  S  S97  1  0.083333  0.791675  0.610802  1
  S  S98  1  0.167421  0.916813  0.610403  1
  S  S99  1  0.083333  0.541093  0.610607  1
  S  S100  1  0.166416  0.666025  0.610410  1
  S  S101  1  0.250499  0.792163  0.610398  1
  S  S102  1  0.333881  0.916968  0.610623  1
  S  S103  1  0.083333  0.291554  0.610818  1
  S  S104  1  0.166707  0.416328  0.610844  1
  S  S105  1  0.250057  0.541203  0.610733  1
  S  S106  1  0.333399  0.666607  0.610780  1
  S  S107  1  0.417083  0.791848  0.610730  1
  S  S108  1  0.500231  0.916859  0.610857  1
  S  S109  1  0.083333  0.041755  0.610779  1
  S  S110  1  0.166717  0.166729  0.610807  1
  S  S111  1  0.250049  0.291592  0.610820  1
  S  S112  1  0.333415  0.416491  0.610820  1
  S  S113  1  0.416726  0.541566  0.610794  1
  S  S114  1  0.500058  0.666631  0.610767  1
  S  S115  1  0.583333  0.791733  0.610832  1
  S  S116  1  0.666436  0.916859  0.610857  1
  S  S117  1  0.250420  0.041944  0.610731  1
  S  S118  1  0.333476  0.166804  0.610830  1
  S  S119  1  0.416727  0.291663  0.610826  1
  S  S120  1  0.500024  0.416620  0.610798  1
  S  S121  1  0.583333  0.541614  0.610770  1
  S  S122  1  0.666608  0.666631  0.610767  1
  S  S123  1  0.749584  0.791848  0.610730  1
  S  S124  1  0.832786  0.916968  0.610623  1
  S  S125  1  0.416955  0.041895  0.610854  1
  S  S126  1  0.500067  0.166766  0.610848  1
  S  S127  1  0.583333  0.291681  0.610816  1
  S  S128  1  0.666643  0.416620  0.610798  1
  S  S129  1  0.749941  0.541566  0.610794  1
  S  S130  1  0.833268  0.666608  0.610780  1
  S  S131  1  0.916168  0.792164  0.610398  1
  S  S132  1  -0.000755  0.916814  0.610403  1
  S  S133  1  0.583333  0.041829  0.610872  1
  S  S134  1  0.666600  0.166766  0.610848  1
  S  S135  1  0.749940  0.291663  0.610826  1
  S  S136  1  0.833252  0.416491  0.610820  1
  S  S137  1  0.916610  0.541203  0.610733  1
  S  S138  1  0.000251  0.666025  0.610410  1
  S  S139  1  0.749711  0.041895  0.610854  1
  S  S140  1  0.833191  0.166804  0.610830  1
  S  S141  1  0.916618  0.291592  0.610820  1
  S  S142  1  -0.000041  0.416328  0.610844  1
  S  S143  1  0.916246  0.041944  0.610731  1
  S  S144  1  -0.000050  0.166730  0.610807  1
