# generated using pymatgen
data_PbW47S96
_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   PbW47S96
_chemical_formula_sum   'Pb1 W47 S96'
_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  0.000000  0.749666  0.500000  1
  W  W2  1  0.089716  0.879790  0.500002  1
  W  W3  1  0.000000  0.495351  0.499998  1
  W  W4  1  0.084836  0.617423  0.499999  1
  W  W5  1  0.174396  0.752479  0.500001  1
  W  W6  1  0.253795  0.877301  0.500005  1
  W  W7  1  0.000000  0.248413  0.500003  1
  W  W8  1  0.083684  0.372324  0.500001  1
  W  W9  1  0.167101  0.496532  0.499999  1
  W  W10  1  0.249758  0.624990  0.499999  1
  W  W11  1  0.336085  0.751441  0.500003  1
  W  W12  1  0.418010  0.876513  0.500004  1
  W  W13  1  -0.000000  -0.000325  0.500005  1
  W  W14  1  0.083664  0.124541  0.500005  1
  W  W15  1  0.167093  0.248937  0.500004  1
  W  W16  1  0.250541  0.373659  0.500002  1
  W  W17  1  0.333446  0.499740  0.499999  1
  W  W18  1  0.416781  0.625253  0.499999  1
  W  W19  1  0.500000  0.750821  0.500000  1
  W  W20  1  0.581990  0.876513  0.500003  1
  W  W21  1  0.169589  0.001839  0.500007  1
  W  W22  1  0.251142  0.125788  0.500008  1
  W  W23  1  0.333865  0.250147  0.500006  1
  W  W24  1  0.416768  0.375202  0.500001  1
  W  W25  1  0.500000  0.500231  0.499999  1
  W  W26  1  0.583219  0.625253  0.499999  1
  W  W27  1  0.663915  0.751442  0.500001  1
  W  W28  1  0.746205  0.877300  0.500004  1
  W  W29  1  0.335018  0.001741  0.500009  1
  W  W30  1  0.417225  0.126130  0.500010  1
  W  W31  1  0.500000  0.250696  0.500004  1
  W  W32  1  0.583232  0.375202  0.500001  1
  W  W33  1  0.666554  0.499740  0.499998  1
  W  W34  1  0.750242  0.624990  0.499999  1
  W  W35  1  0.825604  0.752478  0.500001  1
  W  W36  1  0.910284  0.879790  0.500001  1
  W  W37  1  0.500000  0.001479  0.500009  1
  W  W38  1  0.582775  0.126130  0.500010  1
  W  W39  1  0.666135  0.250147  0.500006  1
  W  W40  1  0.749459  0.373659  0.500002  1
  W  W41  1  0.832899  0.496532  0.499999  1
  W  W42  1  0.915164  0.617423  0.499999  1
  W  W43  1  0.664982  0.001741  0.500008  1
  W  W44  1  0.748858  0.125788  0.500008  1
  W  W45  1  0.832907  0.248937  0.500004  1
  W  W46  1  0.916316  0.372324  0.500001  1
  W  W47  1  0.830410  0.001839  0.500006  1
  W  W48  1  0.916336  0.124541  0.500005  1
  S  S49  1  0.097568  0.798954  0.384785  1
  S  S50  1  0.171520  0.920066  0.388140  1
  S  S51  1  0.084139  0.535816  0.388306  1
  S  S52  1  0.165756  0.666959  0.391694  1
  S  S53  1  0.255411  0.793942  0.388219  1
  S  S54  1  0.335844  0.918705  0.388620  1
  S  S55  1  0.083503  0.289683  0.389020  1
  S  S56  1  0.167133  0.414015  0.388954  1
  S  S57  1  0.249884  0.541094  0.389704  1
  S  S58  1  0.333508  0.667023  0.389665  1
  S  S59  1  0.418128  0.792989  0.388822  1
  S  S60  1  0.500000  0.918367  0.388685  1
  S  S61  1  0.083831  0.041445  0.389508  1
  S  S62  1  0.167054  0.166101  0.389128  1
  S  S63  1  0.250352  0.290801  0.389057  1
  S  S64  1  0.333398  0.416472  0.389289  1
  S  S65  1  0.416612  0.541848  0.389427  1
  S  S66  1  0.500000  0.667046  0.389414  1
  S  S67  1  0.581872  0.792989  0.388822  1
  S  S68  1  0.664156  0.918704  0.388620  1
  S  S69  1  0.251944  0.043221  0.388748  1
  S  S70  1  0.334063  0.167377  0.388930  1
  S  S71  1  0.416827  0.292163  0.389112  1
  S  S72  1  0.500000  0.416995  0.389285  1
  S  S73  1  0.583388  0.541848  0.389427  1
  S  S74  1  0.666492  0.667023  0.389665  1
  S  S75  1  0.744589  0.793942  0.388219  1
  S  S76  1  0.828479  0.920067  0.388138  1
  S  S77  1  0.417460  0.043210  0.388780  1
  S  S78  1  0.500000  0.167775  0.388912  1
  S  S79  1  0.583173  0.292163  0.389112  1
  S  S80  1  0.666603  0.416472  0.389290  1
  S  S81  1  0.750116  0.541094  0.389704  1
  S  S82  1  0.834244  0.666959  0.391694  1
  S  S83  1  0.902433  0.798954  0.384785  1
  S  S84  1  -0.000000  0.915806  0.391570  1
  S  S85  1  0.582540  0.043210  0.388780  1
  S  S86  1  0.665937  0.167377  0.388930  1
  S  S87  1  0.749648  0.290801  0.389057  1
  S  S88  1  0.832867  0.414015  0.388954  1
  S  S89  1  0.915861  0.535816  0.388306  1
  S  S90  1  -0.000000  0.651852  0.384799  1
  S  S91  1  0.748056  0.043221  0.388748  1
  S  S92  1  0.832946  0.166101  0.389128  1
  S  S93  1  0.916497  0.289683  0.389020  1
  S  S94  1  -0.000000  0.412973  0.388815  1
  S  S95  1  0.916169  0.041445  0.389508  1
  S  S96  1  0.000000  0.165496  0.389212  1
  S  S97  1  0.097568  0.798955  0.615215  1
  S  S98  1  0.171521  0.920066  0.611856  1
  S  S99  1  0.084139  0.535817  0.611694  1
  S  S100  1  0.165756  0.666959  0.608306  1
  S  S101  1  0.255412  0.793943  0.611781  1
  S  S102  1  0.335844  0.918705  0.611375  1
  S  S103  1  0.083504  0.289683  0.610977  1
  S  S104  1  0.167132  0.414014  0.611046  1
  S  S105  1  0.249884  0.541095  0.610296  1
  S  S106  1  0.333508  0.667024  0.610333  1
  S  S107  1  0.418127  0.792989  0.611176  1
  S  S108  1  0.500000  0.918368  0.611311  1
  S  S109  1  0.083831  0.041446  0.610485  1
  S  S110  1  0.167054  0.166101  0.610865  1
  S  S111  1  0.250352  0.290801  0.610939  1
  S  S112  1  0.333397  0.416472  0.610710  1
  S  S113  1  0.416612  0.541848  0.610573  1
  S  S114  1  0.500000  0.667046  0.610587  1
  S  S115  1  0.581873  0.792989  0.611176  1
  S  S116  1  0.664157  0.918705  0.611374  1
  S  S117  1  0.251945  0.043221  0.611246  1
  S  S118  1  0.334065  0.167376  0.611066  1
  S  S119  1  0.416827  0.292163  0.610883  1
  S  S120  1  0.500000  0.416994  0.610714  1
  S  S121  1  0.583388  0.541848  0.610574  1
  S  S122  1  0.666492  0.667024  0.610334  1
  S  S123  1  0.744588  0.793942  0.611781  1
  S  S124  1  0.828479  0.920066  0.611856  1
  S  S125  1  0.417460  0.043210  0.611213  1
  S  S126  1  0.500000  0.167775  0.611080  1
  S  S127  1  0.583173  0.292162  0.610883  1
  S  S128  1  0.666603  0.416472  0.610710  1
  S  S129  1  0.750116  0.541095  0.610296  1
  S  S130  1  0.834244  0.666960  0.608306  1
  S  S131  1  0.902432  0.798955  0.615214  1
  S  S132  1  -0.000000  0.915806  0.608426  1
  S  S133  1  0.582540  0.043210  0.611213  1
  S  S134  1  0.665935  0.167376  0.611066  1
  S  S135  1  0.749648  0.290801  0.610939  1
  S  S136  1  0.832868  0.414014  0.611046  1
  S  S137  1  0.915861  0.535817  0.611694  1
  S  S138  1  -0.000000  0.651852  0.615201  1
  S  S139  1  0.748055  0.043221  0.611247  1
  S  S140  1  0.832946  0.166101  0.610865  1
  S  S141  1  0.916497  0.289683  0.610977  1
  S  S142  1  0.000000  0.412972  0.611184  1
  S  S143  1  0.916169  0.041446  0.610485  1
  S  S144  1  0.000000  0.165496  0.610782  1
