# generated using pymatgen
data_PbW48S95
_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   PbW48S95
_chemical_formula_sum   'Pb1 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
  Pb  Pb1  1  0.083333  0.791634  0.336624  1
  W  W2  1  -0.000643  0.749665  0.501223  1
  W  W3  1  0.083333  0.875601  0.501223  1
  W  W4  1  0.000121  0.499344  0.500719  1
  W  W5  1  0.083333  0.624276  0.500730  1
  W  W6  1  0.167309  0.749665  0.501223  1
  W  W7  1  0.250624  0.875333  0.500699  1
  W  W8  1  -0.000027  0.249529  0.499938  1
  W  W9  1  0.083333  0.374360  0.500086  1
  W  W10  1  0.166546  0.499344  0.500719  1
  W  W11  1  0.249767  0.624588  0.501404  1
  W  W12  1  0.333604  0.750432  0.501359  1
  W  W13  1  0.417008  0.875481  0.500662  1
  W  W14  1  -0.000503  -0.000064  0.501445  1
  W  W15  1  0.083333  0.124626  0.500634  1
  W  W16  1  0.166694  0.249529  0.499938  1
  W  W17  1  0.249963  0.374593  0.499989  1
  W  W18  1  0.333172  0.499820  0.500317  1
  W  W19  1  0.416556  0.625206  0.500579  1
  W  W20  1  0.500060  0.750429  0.500341  1
  W  W21  1  0.583333  0.875442  0.500245  1
  W  W22  1  0.167170  -0.000064  0.501445  1
  W  W23  1  0.250241  0.124815  0.500344  1
  W  W24  1  0.333389  0.249837  0.499811  1
  W  W25  1  0.416607  0.375001  0.499784  1
  W  W26  1  0.499932  0.500176  0.499889  1
  W  W27  1  0.583333  0.625307  0.500053  1
  W  W28  1  0.666606  0.750429  0.500341  1
  W  W29  1  0.749659  0.875481  0.500662  1
  W  W30  1  0.333824  0.000190  0.500709  1
  W  W31  1  0.416844  0.125133  0.499997  1
  W  W32  1  0.500040  0.250148  0.499700  1
  W  W33  1  0.583333  0.375154  0.499690  1
  W  W34  1  0.666735  0.500176  0.499889  1
  W  W35  1  0.750111  0.625206  0.500579  1
  W  W36  1  0.833063  0.750432  0.501359  1
  W  W37  1  0.916042  0.875333  0.500699  1
  W  W38  1  0.500194  0.000373  0.500106  1
  W  W39  1  0.583333  0.125278  0.499771  1
  W  W40  1  0.666627  0.250148  0.499700  1
  W  W41  1  0.750060  0.375001  0.499784  1
  W  W42  1  0.833495  0.499820  0.500316  1
  W  W43  1  0.916900  0.624588  0.501404  1
  W  W44  1  0.666472  0.000373  0.500106  1
  W  W45  1  0.749823  0.125133  0.499997  1
  W  W46  1  0.833277  0.249837  0.499811  1
  W  W47  1  0.916704  0.374593  0.499989  1
  W  W48  1  0.832843  0.000190  0.500709  1
  W  W49  1  0.916426  0.124815  0.500344  1
  S  S50  1  0.166497  0.915988  0.390119  1
  S  S51  1  0.083333  0.541153  0.390072  1
  S  S52  1  0.166094  0.667046  0.390154  1
  S  S53  1  0.249300  0.791888  0.390084  1
  S  S54  1  0.333643  0.916922  0.389967  1
  S  S55  1  0.083333  0.291133  0.389184  1
  S  S56  1  0.166570  0.416317  0.389483  1
  S  S57  1  0.249565  0.541607  0.390054  1
  S  S58  1  0.332744  0.666994  0.390737  1
  S  S59  1  0.416450  0.792087  0.389963  1
  S  S60  1  0.500049  0.916958  0.389473  1
  S  S61  1  0.083333  0.040929  0.390756  1
  S  S62  1  0.166636  0.166012  0.389581  1
  S  S63  1  0.249931  0.291328  0.389144  1
  S  S64  1  0.333118  0.416659  0.389312  1
  S  S65  1  0.416319  0.541963  0.389638  1
  S  S66  1  0.499764  0.667019  0.389652  1
  S  S67  1  0.583333  0.792043  0.389533  1
  S  S68  1  0.666618  0.916958  0.389473  1
  S  S69  1  0.250146  0.041273  0.390015  1
  S  S70  1  0.333328  0.166438  0.389277  1
  S  S71  1  0.416596  0.291693  0.389036  1
  S  S72  1  0.499903  0.416887  0.389114  1
  S  S73  1  0.583333  0.541990  0.389273  1
  S  S74  1  0.666902  0.667019  0.389652  1
  S  S75  1  0.750217  0.792087  0.389963  1
  S  S76  1  0.833024  0.916922  0.389967  1
  S  S77  1  0.416733  0.041760  0.389429  1
  S  S78  1  0.499968  0.166805  0.389040  1
  S  S79  1  0.583333  0.291847  0.388979  1
  S  S80  1  0.666764  0.416887  0.389114  1
  S  S81  1  0.750348  0.541963  0.389638  1
  S  S82  1  0.833923  0.666994  0.390737  1
  S  S83  1  0.917366  0.791888  0.390084  1
  S  S84  1  0.000170  0.915988  0.390119  1
  S  S85  1  0.583333  0.041899  0.389110  1
  S  S86  1  0.666699  0.166805  0.389040  1
  S  S87  1  0.750070  0.291693  0.389036  1
  S  S88  1  0.833549  0.416659  0.389312  1
  S  S89  1  0.917102  0.541607  0.390054  1
  S  S90  1  0.000572  0.667046  0.390154  1
  S  S91  1  0.749933  0.041760  0.389429  1
  S  S92  1  0.833339  0.166438  0.389277  1
  S  S93  1  0.916736  0.291328  0.389144  1
  S  S94  1  0.000097  0.416317  0.389483  1
  S  S95  1  0.916521  0.041273  0.390015  1
  S  S96  1  0.000031  0.166012  0.389581  1
  S  S97  1  0.083333  0.791631  0.608455  1
  S  S98  1  0.167434  0.916614  0.611719  1
  S  S99  1  0.083333  0.541059  0.611690  1
  S  S100  1  0.166293  0.666039  0.611672  1
  S  S101  1  0.250414  0.792232  0.611652  1
  S  S102  1  0.333741  0.916932  0.611697  1
  S  S103  1  0.083333  0.291043  0.610654  1
  S  S104  1  0.166629  0.415915  0.610993  1
  S  S105  1  0.249903  0.541178  0.611473  1
  S  S106  1  0.333344  0.666716  0.611479  1
  S  S107  1  0.417001  0.792089  0.611442  1
  S  S108  1  0.500267  0.917176  0.611115  1
  S  S109  1  0.083333  0.041513  0.611608  1
  S  S110  1  0.166783  0.166405  0.610987  1
  S  S111  1  0.250021  0.291271  0.610584  1
  S  S112  1  0.333292  0.416374  0.610726  1
  S  S113  1  0.416626  0.541674  0.610853  1
  S  S114  1  0.500068  0.666954  0.610904  1
  S  S115  1  0.583333  0.792075  0.611022  1
  S  S116  1  0.666400  0.917176  0.611115  1
  S  S117  1  0.250450  0.041742  0.611579  1
  S  S118  1  0.333540  0.166708  0.610811  1
  S  S119  1  0.416679  0.291681  0.610437  1
  S  S120  1  0.499972  0.416777  0.610411  1
  S  S121  1  0.583333  0.541858  0.610519  1
  S  S122  1  0.666598  0.666954  0.610904  1
  S  S123  1  0.749665  0.792089  0.611442  1
  S  S124  1  0.832926  0.916932  0.611697  1
  S  S125  1  0.417094  0.042003  0.611083  1
  S  S126  1  0.500117  0.166936  0.610556  1
  S  S127  1  0.583333  0.291867  0.610397  1
  S  S128  1  0.666695  0.416777  0.610411  1
  S  S129  1  0.750041  0.541674  0.610853  1
  S  S130  1  0.833323  0.666716  0.611479  1
  S  S131  1  0.916253  0.792232  0.611652  1
  S  S132  1  -0.000768  0.916614  0.611719  1
  S  S133  1  0.583333  0.042132  0.610779  1
  S  S134  1  0.666550  0.166936  0.610556  1
  S  S135  1  0.749988  0.291681  0.610437  1
  S  S136  1  0.833375  0.416375  0.610727  1
  S  S137  1  0.916764  0.541178  0.611473  1
  S  S138  1  0.000374  0.666039  0.611672  1
  S  S139  1  0.749573  0.042003  0.611083  1
  S  S140  1  0.833126  0.166708  0.610811  1
  S  S141  1  0.916646  0.291271  0.610584  1
  S  S142  1  0.000038  0.415915  0.610993  1
  S  S143  1  0.916217  0.041742  0.611579  1
  S  S144  1  -0.000116  0.166405  0.610987  1
