# 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  0.749444  0.500000  1
  W  W2  1  0.089164  0.879489  0.500000  1
  W  W3  1  -0.000000  0.494921  0.499999  1
  W  W4  1  0.084957  0.617695  0.500000  1
  W  W5  1  0.173968  0.752147  0.499999  1
  W  W6  1  0.254090  0.877317  0.499997  1
  W  W7  1  0.000000  0.248233  0.499997  1
  W  W8  1  0.083193  0.372760  0.499999  1
  W  W9  1  0.166699  0.496724  0.500000  1
  W  W10  1  0.249126  0.625302  0.500000  1
  W  W11  1  0.335673  0.751658  0.499997  1
  W  W12  1  0.417579  0.876658  0.499993  1
  W  W13  1  -0.000000  -0.000989  0.499999  1
  W  W14  1  0.084755  0.124482  0.499999  1
  W  W15  1  0.167458  0.248507  0.499999  1
  W  W16  1  0.251294  0.373998  0.500000  1
  W  W17  1  0.332977  0.499599  0.499999  1
  W  W18  1  0.416901  0.625666  0.499998  1
  W  W19  1  0.500000  0.750590  0.499994  1
  W  W20  1  0.582422  0.876658  0.499992  1
  W  W21  1  0.169389  0.001324  0.499998  1
  W  W22  1  0.250498  0.125954  0.499998  1
  W  W23  1  0.333781  0.249999  0.499998  1
  W  W24  1  0.414609  0.375378  0.499999  1
  W  W25  1  0.500000  0.500285  0.499998  1
  W  W26  1  0.583099  0.625666  0.499997  1
  W  W27  1  0.664327  0.751658  0.499995  1
  W  W28  1  0.745909  0.877317  0.499994  1
  W  W29  1  0.334613  0.001177  0.499996  1
  W  W30  1  0.417693  0.127361  0.499996  1
  W  W31  1  0.500000  0.249557  0.499997  1
  W  W32  1  0.585391  0.375378  0.499997  1
  W  W33  1  0.667023  0.499599  0.499997  1
  W  W34  1  0.750874  0.625302  0.499997  1
  W  W35  1  0.826032  0.752147  0.499998  1
  W  W36  1  0.910837  0.879489  0.499998  1
  W  W37  1  0.500000  0.001707  0.499992  1
  W  W38  1  0.582307  0.127361  0.499994  1
  W  W39  1  0.666219  0.249999  0.499994  1
  W  W40  1  0.748706  0.373998  0.499995  1
  W  W41  1  0.833301  0.496724  0.499998  1
  W  W42  1  0.915043  0.617696  0.500000  1
  W  W43  1  0.665387  0.001177  0.499992  1
  W  W44  1  0.749502  0.125954  0.499992  1
  W  W45  1  0.832542  0.248506  0.499996  1
  W  W46  1  0.916807  0.372759  0.499998  1
  W  W47  1  0.830612  0.001324  0.499994  1
  W  W48  1  0.915245  0.124482  0.499997  1
  S  S49  1  0.098397  0.799243  0.382166  1
  S  S50  1  0.171281  0.919443  0.388211  1
  S  S51  1  0.083718  0.536043  0.388335  1
  S  S52  1  0.165280  0.667121  0.391434  1
  S  S53  1  0.254753  0.793989  0.388243  1
  S  S54  1  0.335812  0.918650  0.388024  1
  S  S55  1  0.083611  0.289703  0.389428  1
  S  S56  1  0.167156  0.414002  0.389087  1
  S  S57  1  0.249500  0.541338  0.389741  1
  S  S58  1  0.333182  0.667180  0.389719  1
  S  S59  1  0.417985  0.793042  0.388981  1
  S  S60  1  0.500001  0.918526  0.388957  1
  S  S61  1  0.083742  0.041119  0.389618  1
  S  S62  1  0.167262  0.166192  0.388348  1
  S  S63  1  0.250376  0.290755  0.388873  1
  S  S64  1  0.332829  0.417037  0.388109  1
  S  S65  1  0.416469  0.541988  0.389714  1
  S  S66  1  0.500000  0.667170  0.389123  1
  S  S67  1  0.582015  0.793041  0.388982  1
  S  S68  1  0.664187  0.918651  0.388026  1
  S  S69  1  0.251793  0.042973  0.388877  1
  S  S70  1  0.333683  0.167442  0.388521  1
  S  S71  1  0.416933  0.292094  0.389245  1
  S  S72  1  0.500000  0.416317  0.390460  1
  S  S73  1  0.583532  0.541988  0.389714  1
  S  S74  1  0.666819  0.667180  0.389720  1
  S  S75  1  0.745247  0.793989  0.388245  1
  S  S76  1  0.828719  0.919443  0.388212  1
  S  S77  1  0.417128  0.043690  0.389451  1
  S  S78  1  0.500000  0.167845  0.387345  1
  S  S79  1  0.583067  0.292094  0.389244  1
  S  S80  1  0.667172  0.417037  0.388109  1
  S  S81  1  0.750500  0.541338  0.389742  1
  S  S82  1  0.834719  0.667121  0.391435  1
  S  S83  1  0.901603  0.799243  0.382166  1
  S  S84  1  -0.000000  0.915342  0.391287  1
  S  S85  1  0.582872  0.043690  0.389451  1
  S  S86  1  0.666317  0.167442  0.388522  1
  S  S87  1  0.749625  0.290754  0.388874  1
  S  S88  1  0.832843  0.414003  0.389089  1
  S  S89  1  0.916281  0.536043  0.388336  1
  S  S90  1  -0.000000  0.650746  0.382281  1
  S  S91  1  0.748207  0.042973  0.388878  1
  S  S92  1  0.832738  0.166192  0.388349  1
  S  S93  1  0.916389  0.289702  0.389427  1
  S  S94  1  -0.000000  0.412920  0.388035  1
  S  S95  1  0.916258  0.041118  0.389618  1
  S  S96  1  -0.000000  0.164990  0.389715  1
  S  S97  1  0.098397  0.799243  0.617835  1
  S  S98  1  0.171281  0.919443  0.611791  1
  S  S99  1  0.083719  0.536043  0.611667  1
  S  S100  1  0.165281  0.667121  0.608567  1
  S  S101  1  0.254753  0.793989  0.611758  1
  S  S102  1  0.335812  0.918651  0.611980  1
  S  S103  1  0.083611  0.289703  0.610575  1
  S  S104  1  0.167157  0.414003  0.610913  1
  S  S105  1  0.249500  0.541338  0.610260  1
  S  S106  1  0.333181  0.667180  0.610283  1
  S  S107  1  0.417984  0.793042  0.611024  1
  S  S108  1  0.500000  0.918526  0.611049  1
  S  S109  1  0.083742  0.041119  0.610384  1
  S  S110  1  0.167263  0.166192  0.611654  1
  S  S111  1  0.250376  0.290755  0.611129  1
  S  S112  1  0.332828  0.417037  0.611892  1
  S  S113  1  0.416468  0.541988  0.610289  1
  S  S114  1  0.500000  0.667170  0.610881  1
  S  S115  1  0.582016  0.793042  0.611024  1
  S  S116  1  0.664187  0.918652  0.611981  1
  S  S117  1  0.251792  0.042974  0.611125  1
  S  S118  1  0.333683  0.167442  0.611482  1
  S  S119  1  0.416932  0.292094  0.610758  1
  S  S120  1  0.500000  0.416316  0.609540  1
  S  S121  1  0.583533  0.541988  0.610288  1
  S  S122  1  0.666819  0.667180  0.610285  1
  S  S123  1  0.745247  0.793989  0.611760  1
  S  S124  1  0.828720  0.919443  0.611792  1
  S  S125  1  0.417129  0.043689  0.610553  1
  S  S126  1  0.500000  0.167844  0.612659  1
  S  S127  1  0.583068  0.292094  0.610757  1
  S  S128  1  0.667171  0.417037  0.611892  1
  S  S129  1  0.750500  0.541338  0.610261  1
  S  S130  1  0.834720  0.667121  0.608568  1
  S  S131  1  0.901603  0.799244  0.617835  1
  S  S132  1  0.000000  0.915344  0.608718  1
  S  S133  1  0.582871  0.043690  0.610553  1
  S  S134  1  0.666317  0.167442  0.611483  1
  S  S135  1  0.749624  0.290755  0.611130  1
  S  S136  1  0.832843  0.414002  0.610914  1
  S  S137  1  0.916281  0.536043  0.611667  1
  S  S138  1  -0.000000  0.650746  0.617721  1
  S  S139  1  0.748208  0.042974  0.611127  1
  S  S140  1  0.832738  0.166192  0.611656  1
  S  S141  1  0.916390  0.289703  0.610575  1
  S  S142  1  -0.000000  0.412920  0.611967  1
  S  S143  1  0.916258  0.041119  0.610385  1
  S  S144  1  0.000000  0.164990  0.610289  1
