# 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  0.747330  0.500000  1
  W  W2  1  0.089572  0.880837  0.499999  1
  W  W3  1  0.000000  0.494940  0.500001  1
  W  W4  1  0.084750  0.615609  0.500001  1
  W  W5  1  0.173984  0.752971  0.500001  1
  W  W6  1  0.253078  0.877136  0.500000  1
  W  W7  1  0.000000  0.248933  0.500001  1
  W  W8  1  0.083915  0.372451  0.500002  1
  W  W9  1  0.168032  0.496396  0.500003  1
  W  W10  1  0.249943  0.624611  0.500003  1
  W  W11  1  0.335385  0.750647  0.500002  1
  W  W12  1  0.417803  0.876040  0.500000  1
  W  W13  1  0.000000  0.000990  0.500000  1
  W  W14  1  0.083716  0.125310  0.500000  1
  W  W15  1  0.167256  0.249352  0.500001  1
  W  W16  1  0.250943  0.373673  0.500002  1
  W  W17  1  0.333580  0.499642  0.500002  1
  W  W18  1  0.416805  0.625078  0.500003  1
  W  W19  1  0.500000  0.750225  0.499999  1
  W  W20  1  0.582197  0.876039  0.499998  1
  W  W21  1  0.169394  0.002795  0.500000  1
  W  W22  1  0.251164  0.126176  0.500000  1
  W  W23  1  0.334053  0.250299  0.500000  1
  W  W24  1  0.416950  0.375241  0.500002  1
  W  W25  1  0.500000  0.500080  0.500001  1
  W  W26  1  0.583195  0.625078  0.500000  1
  W  W27  1  0.664615  0.750648  0.499998  1
  W  W28  1  0.746922  0.877136  0.499998  1
  W  W29  1  0.334790  0.001768  0.500000  1
  W  W30  1  0.417224  0.126116  0.499999  1
  W  W31  1  0.500000  0.250740  0.500000  1
  W  W32  1  0.583050  0.375241  0.500000  1
  W  W33  1  0.666421  0.499643  0.500000  1
  W  W34  1  0.750057  0.624610  0.499999  1
  W  W35  1  0.826016  0.752971  0.499999  1
  W  W36  1  0.910428  0.880837  0.499999  1
  W  W37  1  0.500000  0.001191  0.499999  1
  W  W38  1  0.582776  0.126116  0.499998  1
  W  W39  1  0.665947  0.250300  0.499998  1
  W  W40  1  0.749057  0.373674  0.499999  1
  W  W41  1  0.831968  0.496396  0.500001  1
  W  W42  1  0.915250  0.615609  0.500001  1
  W  W43  1  0.665210  0.001769  0.499997  1
  W  W44  1  0.748836  0.126176  0.499998  1
  W  W45  1  0.832744  0.249352  0.499998  1
  W  W46  1  0.916085  0.372451  0.500001  1
  W  W47  1  0.830606  0.002795  0.499998  1
  W  W48  1  0.916284  0.125310  0.500000  1
  S  S49  1  0.094552  0.799272  0.387993  1
  S  S50  1  0.171583  0.921101  0.388131  1
  S  S51  1  0.084776  0.534459  0.387991  1
  S  S52  1  0.165318  0.666829  0.391609  1
  S  S53  1  0.254995  0.793730  0.387943  1
  S  S54  1  0.335532  0.918486  0.388961  1
  S  S55  1  0.083625  0.289930  0.388906  1
  S  S56  1  0.167654  0.413789  0.388859  1
  S  S57  1  0.250338  0.540996  0.389351  1
  S  S58  1  0.333391  0.666592  0.389422  1
  S  S59  1  0.417863  0.792400  0.388997  1
  S  S60  1  0.500000  0.917942  0.388788  1
  S  S61  1  0.083927  0.042467  0.389316  1
  S  S62  1  0.167173  0.166634  0.388992  1
  S  S63  1  0.250637  0.290902  0.388924  1
  S  S64  1  0.333706  0.416427  0.389119  1
  S  S65  1  0.416733  0.541682  0.389317  1
  S  S66  1  0.500000  0.666697  0.389166  1
  S  S67  1  0.582137  0.792400  0.388998  1
  S  S68  1  0.664469  0.918486  0.388963  1
  S  S69  1  0.252064  0.043747  0.388650  1
  S  S70  1  0.334208  0.167551  0.388867  1
  S  S71  1  0.416977  0.292229  0.388985  1
  S  S72  1  0.500000  0.416973  0.389076  1
  S  S73  1  0.583267  0.541682  0.389318  1
  S  S74  1  0.666609  0.666592  0.389422  1
  S  S75  1  0.745004  0.793731  0.387944  1
  S  S76  1  0.828416  0.921101  0.388134  1
  S  S77  1  0.417463  0.043113  0.388844  1
  S  S78  1  0.500000  0.167779  0.388881  1
  S  S79  1  0.583024  0.292228  0.388986  1
  S  S80  1  0.666294  0.416427  0.389119  1
  S  S81  1  0.749662  0.540996  0.389351  1
  S  S82  1  0.834682  0.666828  0.391610  1
  S  S83  1  0.905448  0.799272  0.387993  1
  S  S84  1  -0.000001  0.917491  0.391245  1
  S  S85  1  0.582537  0.043113  0.388846  1
  S  S86  1  0.665792  0.167551  0.388869  1
  S  S87  1  0.749364  0.290904  0.388925  1
  S  S88  1  0.832346  0.413789  0.388859  1
  S  S89  1  0.915224  0.534459  0.387992  1
  S  S90  1  0.000000  0.650205  0.386291  1
  S  S91  1  0.747936  0.043746  0.388654  1
  S  S92  1  0.832827  0.166634  0.388995  1
  S  S93  1  0.916375  0.289930  0.388907  1
  S  S94  1  -0.000000  0.412691  0.388816  1
  S  S95  1  0.916073  0.042467  0.389318  1
  S  S96  1  -0.000000  0.166199  0.389061  1
  S  S97  1  0.094552  0.799273  0.612007  1
  S  S98  1  0.171583  0.921101  0.611864  1
  S  S99  1  0.084776  0.534459  0.612007  1
  S  S100  1  0.165318  0.666828  0.608390  1
  S  S101  1  0.254996  0.793731  0.612056  1
  S  S102  1  0.335531  0.918486  0.611037  1
  S  S103  1  0.083626  0.289930  0.611092  1
  S  S104  1  0.167655  0.413788  0.611140  1
  S  S105  1  0.250339  0.540997  0.610649  1
  S  S106  1  0.333391  0.666592  0.610578  1
  S  S107  1  0.417863  0.792400  0.611003  1
  S  S108  1  0.499999  0.917941  0.611212  1
  S  S109  1  0.083927  0.042467  0.610682  1
  S  S110  1  0.167173  0.166634  0.611005  1
  S  S111  1  0.250637  0.290903  0.611076  1
  S  S112  1  0.333705  0.416427  0.610880  1
  S  S113  1  0.416733  0.541682  0.610682  1
  S  S114  1  0.500000  0.666697  0.610833  1
  S  S115  1  0.582137  0.792399  0.611003  1
  S  S116  1  0.664468  0.918486  0.611039  1
  S  S117  1  0.252064  0.043746  0.611346  1
  S  S118  1  0.334208  0.167552  0.611133  1
  S  S119  1  0.416976  0.292228  0.611013  1
  S  S120  1  0.500000  0.416972  0.610924  1
  S  S121  1  0.583267  0.541682  0.610682  1
  S  S122  1  0.666608  0.666592  0.610577  1
  S  S123  1  0.745004  0.793730  0.612058  1
  S  S124  1  0.828416  0.921101  0.611868  1
  S  S125  1  0.417463  0.043113  0.611156  1
  S  S126  1  0.500000  0.167779  0.611121  1
  S  S127  1  0.583024  0.292229  0.611015  1
  S  S128  1  0.666294  0.416427  0.610881  1
  S  S129  1  0.749662  0.540997  0.610650  1
  S  S130  1  0.834682  0.666829  0.608390  1
  S  S131  1  0.905448  0.799272  0.612006  1
  S  S132  1  0.000000  0.917490  0.608754  1
  S  S133  1  0.582537  0.043113  0.611157  1
  S  S134  1  0.665792  0.167552  0.611136  1
  S  S135  1  0.749363  0.290905  0.611077  1
  S  S136  1  0.832346  0.413789  0.611142  1
  S  S137  1  0.915225  0.534459  0.612008  1
  S  S138  1  0.000000  0.650205  0.613708  1
  S  S139  1  0.747936  0.043746  0.611350  1
  S  S140  1  0.832827  0.166635  0.611008  1
  S  S141  1  0.916374  0.289930  0.611093  1
  S  S142  1  -0.000000  0.412692  0.611185  1
  S  S143  1  0.916073  0.042467  0.610684  1
  S  S144  1  0.000001  0.166199  0.610938  1
