# 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  0.390195  1
  W  W2  1  -0.000297  0.749861  0.499367  1
  W  W3  1  0.083333  0.875337  0.499426  1
  W  W4  1  -0.000112  0.499608  0.500001  1
  W  W5  1  0.083333  0.624171  0.499593  1
  W  W6  1  0.166964  0.749861  0.499367  1
  W  W7  1  0.250864  0.875422  0.499598  1
  W  W8  1  0.000026  0.250009  0.500020  1
  W  W9  1  0.083333  0.374884  0.500022  1
  W  W10  1  0.166778  0.499608  0.500001  1
  W  W11  1  0.250123  0.624567  0.500219  1
  W  W12  1  0.333857  0.750145  0.500235  1
  W  W13  1  0.417129  0.875090  0.500007  1
  W  W14  1  -0.000375  0.000325  0.500214  1
  W  W15  1  0.083333  0.125117  0.500116  1
  W  W16  1  0.166641  0.250009  0.500020  1
  W  W17  1  0.250028  0.374955  0.500021  1
  W  W18  1  0.333456  0.499843  0.500033  1
  W  W19  1  0.416768  0.624988  0.500127  1
  W  W20  1  0.500272  0.749976  0.500053  1
  W  W21  1  0.583333  0.875004  0.500062  1
  W  W22  1  0.167042  0.000326  0.500214  1
  W  W23  1  0.250130  0.125190  0.500035  1
  W  W24  1  0.333308  0.250064  0.499984  1
  W  W25  1  0.416711  0.375010  0.499982  1
  W  W26  1  0.499993  0.500084  0.500004  1
  W  W27  1  0.583333  0.625011  0.499999  1
  W  W28  1  0.666394  0.749976  0.500053  1
  W  W29  1  0.749538  0.875090  0.500007  1
  W  W30  1  0.333714  0.000272  0.499991  1
  W  W31  1  0.416719  0.125026  0.500025  1
  W  W32  1  0.499993  0.250000  0.499994  1
  W  W33  1  0.583333  0.375066  0.499994  1
  W  W34  1  0.666673  0.500084  0.500004  1
  W  W35  1  0.749898  0.624988  0.500127  1
  W  W36  1  0.832810  0.750145  0.500235  1
  W  W37  1  0.915803  0.875422  0.499598  1
  W  W38  1  0.500149  0.000020  0.500026  1
  W  W39  1  0.583333  0.124952  0.500034  1
  W  W40  1  0.666673  0.250000  0.499994  1
  W  W41  1  0.749956  0.375010  0.499982  1
  W  W42  1  0.833211  0.499843  0.500033  1
  W  W43  1  0.916544  0.624567  0.500219  1
  W  W44  1  0.666518  0.000020  0.500026  1
  W  W45  1  0.749948  0.125026  0.500025  1
  W  W46  1  0.833359  0.250064  0.499984  1
  W  W47  1  0.916639  0.374955  0.500021  1
  W  W48  1  0.832953  0.000272  0.499991  1
  W  W49  1  0.916536  0.125190  0.500035  1
  S  S50  1  0.167429  0.917256  0.389395  1
  S  S51  1  0.083333  0.540871  0.389024  1
  S  S52  1  0.166894  0.665793  0.389370  1
  S  S53  1  0.250996  0.791916  0.389408  1
  S  S54  1  0.334173  0.917031  0.389018  1
  S  S55  1  0.083333  0.291630  0.389219  1
  S  S56  1  0.166655  0.416390  0.389139  1
  S  S57  1  0.250098  0.541265  0.389268  1
  S  S58  1  0.333432  0.666610  0.389480  1
  S  S59  1  0.417179  0.791753  0.389294  1
  S  S60  1  0.500294  0.916755  0.389088  1
  S  S61  1  0.083333  0.041765  0.389463  1
  S  S62  1  0.166669  0.166692  0.389262  1
  S  S63  1  0.249964  0.291653  0.389251  1
  S  S64  1  0.333343  0.416613  0.389232  1
  S  S65  1  0.416672  0.541698  0.389227  1
  S  S66  1  0.500024  0.666661  0.389182  1
  S  S67  1  0.583333  0.791665  0.389065  1
  S  S68  1  0.666373  0.916755  0.389088  1
  S  S69  1  0.250376  0.041926  0.389281  1
  S  S70  1  0.333404  0.166724  0.389235  1
  S  S71  1  0.416648  0.291679  0.389318  1
  S  S72  1  0.499995  0.416752  0.389291  1
  S  S73  1  0.583333  0.541724  0.389200  1
  S  S74  1  0.666642  0.666661  0.389182  1
  S  S75  1  0.749488  0.791753  0.389294  1
  S  S76  1  0.832493  0.917031  0.389018  1
  S  S77  1  0.416995  0.041760  0.389124  1
  S  S78  1  0.500033  0.166621  0.389312  1
  S  S79  1  0.583333  0.291683  0.389393  1
  S  S80  1  0.666671  0.416752  0.389291  1
  S  S81  1  0.749995  0.541698  0.389227  1
  S  S82  1  0.833235  0.666610  0.389480  1
  S  S83  1  0.915671  0.791916  0.389408  1
  S  S84  1  -0.000762  0.917256  0.389394  1
  S  S85  1  0.583333  0.041629  0.389165  1
  S  S86  1  0.666634  0.166621  0.389312  1
  S  S87  1  0.750018  0.291679  0.389318  1
  S  S88  1  0.833324  0.416613  0.389232  1
  S  S89  1  0.916569  0.541265  0.389268  1
  S  S90  1  -0.000227  0.665793  0.389370  1
  S  S91  1  0.749671  0.041760  0.389124  1
  S  S92  1  0.833263  0.166724  0.389235  1
  S  S93  1  0.916703  0.291653  0.389251  1
  S  S94  1  0.000011  0.416390  0.389139  1
  S  S95  1  0.916290  0.041926  0.389281  1
  S  S96  1  -0.000002  0.166692  0.389262  1
  S  S97  1  0.083333  0.791676  0.610566  1
  S  S98  1  0.167432  0.916863  0.610344  1
  S  S99  1  0.083333  0.541173  0.610685  1
  S  S100  1  0.166482  0.666012  0.610330  1
  S  S101  1  0.250557  0.792120  0.610312  1
  S  S102  1  0.333858  0.916892  0.610676  1
  S  S103  1  0.083333  0.291618  0.610813  1
  S  S104  1  0.166679  0.416425  0.610898  1
  S  S105  1  0.250054  0.541234  0.610856  1
  S  S106  1  0.333429  0.666602  0.610815  1
  S  S107  1  0.417162  0.791814  0.610824  1
  S  S108  1  0.500236  0.916739  0.610980  1
  S  S109  1  0.083333  0.041754  0.610817  1
  S  S110  1  0.166699  0.166724  0.610860  1
  S  S111  1  0.249981  0.291649  0.610756  1
  S  S112  1  0.333369  0.416585  0.610793  1
  S  S113  1  0.416690  0.541649  0.610883  1
  S  S114  1  0.500078  0.666644  0.610917  1
  S  S115  1  0.583333  0.791676  0.610997  1
  S  S116  1  0.666431  0.916739  0.610979  1
  S  S117  1  0.250432  0.041914  0.610826  1
  S  S118  1  0.333412  0.166755  0.610793  1
  S  S119  1  0.416649  0.291685  0.610653  1
  S  S120  1  0.499997  0.416744  0.610681  1
  S  S121  1  0.583333  0.541715  0.610787  1
  S  S122  1  0.666589  0.666644  0.610917  1
  S  S123  1  0.749504  0.791814  0.610824  1
  S  S124  1  0.832808  0.916892  0.610676  1
  S  S125  1  0.416939  0.041754  0.610915  1
  S  S126  1  0.500033  0.166643  0.610716  1
  S  S127  1  0.583333  0.291683  0.610593  1
  S  S128  1  0.666670  0.416744  0.610681  1
  S  S129  1  0.749976  0.541649  0.610883  1
  S  S130  1  0.833238  0.666602  0.610815  1
  S  S131  1  0.916110  0.792120  0.610312  1
  S  S132  1  -0.000765  0.916863  0.610344  1
  S  S133  1  0.583333  0.041642  0.610896  1
  S  S134  1  0.666634  0.166643  0.610716  1
  S  S135  1  0.750018  0.291685  0.610653  1
  S  S136  1  0.833297  0.416585  0.610793  1
  S  S137  1  0.916613  0.541234  0.610856  1
  S  S138  1  0.000185  0.666012  0.610330  1
  S  S139  1  0.749728  0.041754  0.610915  1
  S  S140  1  0.833254  0.166755  0.610793  1
  S  S141  1  0.916685  0.291649  0.610756  1
  S  S142  1  -0.000012  0.416425  0.610898  1
  S  S143  1  0.916234  0.041914  0.610826  1
  S  S144  1  -0.000032  0.166724  0.610860  1
