# 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  0.791673  0.388096  1
  W  W2  1  0.000152  0.750047  0.499715  1
  W  W3  1  0.083333  0.874891  0.499704  1
  W  W4  1  -0.000123  0.499481  0.499969  1
  W  W5  1  0.083333  0.624227  0.499714  1
  W  W6  1  0.166515  0.750047  0.499715  1
  W  W7  1  0.250781  0.875398  0.499723  1
  W  W8  1  -0.000077  0.250033  0.499992  1
  W  W9  1  0.083333  0.374767  0.499983  1
  W  W10  1  0.166790  0.499481  0.499969  1
  W  W11  1  0.250116  0.624544  0.500276  1
  W  W12  1  0.333801  0.750127  0.500282  1
  W  W13  1  0.417146  0.875182  0.499972  1
  W  W14  1  -0.000380  0.000325  0.500270  1
  W  W15  1  0.083333  0.125126  0.500117  1
  W  W16  1  0.166744  0.250033  0.499992  1
  W  W17  1  0.250066  0.374823  0.500006  1
  W  W18  1  0.333582  0.499691  0.500022  1
  W  W19  1  0.416745  0.624894  0.500116  1
  W  W20  1  0.500284  0.749961  0.500014  1
  W  W21  1  0.583333  0.875154  0.500029  1
  W  W22  1  0.167047  0.000325  0.500270  1
  W  W23  1  0.250183  0.125332  0.500025  1
  W  W24  1  0.333469  0.250073  0.499991  1
  W  W25  1  0.416782  0.374895  0.499988  1
  W  W26  1  0.500037  0.499867  0.499979  1
  W  W27  1  0.583333  0.624917  0.499969  1
  W  W28  1  0.666382  0.749961  0.500015  1
  W  W29  1  0.749520  0.875182  0.499972  1
  W  W30  1  0.333800  0.000372  0.499971  1
  W  W31  1  0.416850  0.125183  0.500014  1
  W  W32  1  0.500031  0.250048  0.500007  1
  W  W33  1  0.583333  0.374948  0.499996  1
  W  W34  1  0.666630  0.499867  0.499979  1
  W  W35  1  0.749922  0.624894  0.500116  1
  W  W36  1  0.832865  0.750127  0.500282  1
  W  W37  1  0.915885  0.875397  0.499723  1
  W  W38  1  0.500189  0.000200  0.499999  1
  W  W39  1  0.583333  0.125151  0.500014  1
  W  W40  1  0.666636  0.250049  0.500007  1
  W  W41  1  0.749885  0.374895  0.499988  1
  W  W42  1  0.833085  0.499691  0.500022  1
  W  W43  1  0.916551  0.624544  0.500276  1
  W  W44  1  0.666478  0.000200  0.499998  1
  W  W45  1  0.749817  0.125183  0.500014  1
  W  W46  1  0.833197  0.250073  0.499991  1
  W  W47  1  0.916601  0.374823  0.500006  1
  W  W48  1  0.832867  0.000372  0.499971  1
  W  W49  1  0.916483  0.125332  0.500025  1
  S  S50  1  0.167105  0.917056  0.389673  1
  S  S51  1  0.083333  0.540907  0.389195  1
  S  S52  1  0.166846  0.666143  0.389662  1
  S  S53  1  0.250574  0.791794  0.389687  1
  S  S54  1  0.334067  0.917067  0.389172  1
  S  S55  1  0.083333  0.291563  0.389158  1
  S  S56  1  0.166724  0.416248  0.389089  1
  S  S57  1  0.250174  0.541225  0.389417  1
  S  S58  1  0.333432  0.666591  0.389635  1
  S  S59  1  0.417101  0.791760  0.389410  1
  S  S60  1  0.500305  0.916906  0.389112  1
  S  S61  1  0.083333  0.041798  0.389633  1
  S  S62  1  0.166693  0.166768  0.389215  1
  S  S63  1  0.250093  0.291602  0.389110  1
  S  S64  1  0.333452  0.416449  0.389125  1
  S  S65  1  0.416773  0.541554  0.389206  1
  S  S66  1  0.500037  0.666581  0.389232  1
  S  S67  1  0.583333  0.791743  0.389116  1
  S  S68  1  0.666362  0.916906  0.389112  1
  S  S69  1  0.250355  0.042015  0.389423  1
  S  S70  1  0.333521  0.166847  0.389115  1
  S  S71  1  0.416756  0.291657  0.389060  1
  S  S72  1  0.500051  0.416571  0.389096  1
  S  S73  1  0.583333  0.541564  0.389178  1
  S  S74  1  0.666629  0.666581  0.389232  1
  S  S75  1  0.749565  0.791759  0.389410  1
  S  S76  1  0.832599  0.917067  0.389172  1
  S  S77  1  0.417043  0.041968  0.389094  1
  S  S78  1  0.500091  0.166796  0.389096  1
  S  S79  1  0.583333  0.291662  0.389114  1
  S  S80  1  0.666616  0.416571  0.389096  1
  S  S81  1  0.749894  0.541554  0.389206  1
  S  S82  1  0.833235  0.666591  0.389635  1
  S  S83  1  0.916092  0.791794  0.389687  1
  S  S84  1  -0.000439  0.917056  0.389673  1
  S  S85  1  0.583333  0.041865  0.389110  1
  S  S86  1  0.666575  0.166796  0.389096  1
  S  S87  1  0.749911  0.291657  0.389060  1
  S  S88  1  0.833214  0.416449  0.389125  1
  S  S89  1  0.916493  0.541225  0.389417  1
  S  S90  1  -0.000179  0.666143  0.389662  1
  S  S91  1  0.749624  0.041968  0.389094  1
  S  S92  1  0.833146  0.166847  0.389115  1
  S  S93  1  0.916574  0.291602  0.389110  1
  S  S94  1  -0.000057  0.416248  0.389089  1
  S  S95  1  0.916312  0.042015  0.389423  1
  S  S96  1  -0.000027  0.166768  0.389215  1
  S  S97  1  0.083333  0.791677  0.611003  1
  S  S98  1  0.167332  0.916846  0.610295  1
  S  S99  1  0.083333  0.541083  0.610520  1
  S  S100  1  0.166510  0.666064  0.610309  1
  S  S101  1  0.250476  0.792071  0.610292  1
  S  S102  1  0.333894  0.916978  0.610554  1
  S  S103  1  0.083333  0.291566  0.610840  1
  S  S104  1  0.166711  0.416289  0.610884  1
  S  S105  1  0.250115  0.541102  0.610683  1
  S  S106  1  0.333524  0.666541  0.610737  1
  S  S107  1  0.417184  0.791862  0.610684  1
  S  S108  1  0.500248  0.916904  0.610889  1
  S  S109  1  0.083333  0.041883  0.610733  1
  S  S110  1  0.166735  0.166816  0.610852  1
  S  S111  1  0.250085  0.291602  0.610874  1
  S  S112  1  0.333460  0.416432  0.610852  1
  S  S113  1  0.416799  0.541495  0.610856  1
  S  S114  1  0.500109  0.666580  0.610812  1
  S  S115  1  0.583333  0.791747  0.610866  1
  S  S116  1  0.666419  0.916904  0.610889  1
  S  S117  1  0.250499  0.042029  0.610673  1
  S  S118  1  0.333529  0.166860  0.610870  1
  S  S119  1  0.416754  0.291663  0.610907  1
  S  S120  1  0.500053  0.416573  0.610869  1
  S  S121  1  0.583333  0.541559  0.610794  1
  S  S122  1  0.666558  0.666579  0.610813  1
  S  S123  1  0.749482  0.791862  0.610684  1
  S  S124  1  0.832773  0.916978  0.610554  1
  S  S125  1  0.417002  0.041939  0.610892  1
  S  S126  1  0.500097  0.166794  0.610917  1
  S  S127  1  0.583333  0.291670  0.610876  1
  S  S128  1  0.666614  0.416573  0.610868  1
  S  S129  1  0.749867  0.541495  0.610856  1
  S  S130  1  0.833143  0.666541  0.610737  1
  S  S131  1  0.916191  0.792071  0.610292  1
  S  S132  1  -0.000666  0.916846  0.610295  1
  S  S133  1  0.583333  0.041867  0.610917  1
  S  S134  1  0.666570  0.166794  0.610917  1
  S  S135  1  0.749913  0.291663  0.610907  1
  S  S136  1  0.833207  0.416432  0.610852  1
  S  S137  1  0.916551  0.541102  0.610683  1
  S  S138  1  0.000157  0.666064  0.610309  1
  S  S139  1  0.749665  0.041939  0.610892  1
  S  S140  1  0.833138  0.166860  0.610870  1
  S  S141  1  0.916582  0.291602  0.610874  1
  S  S142  1  -0.000045  0.416289  0.610884  1
  S  S143  1  0.916168  0.042029  0.610673  1
  S  S144  1  -0.000068  0.166816  0.610852  1
