# 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  0.749640  0.500000  1
  W  W2  1  0.089536  0.879424  0.500003  1
  W  W3  1  -0.000000  0.494899  0.499998  1
  W  W4  1  0.084591  0.617394  0.500000  1
  W  W5  1  0.173922  0.752543  0.500004  1
  W  W6  1  0.253722  0.877404  0.500006  1
  W  W7  1  -0.000000  0.247609  0.499999  1
  W  W8  1  0.085559  0.372461  0.500000  1
  W  W9  1  0.166662  0.496291  0.500001  1
  W  W10  1  0.249607  0.625090  0.500004  1
  W  W11  1  0.335726  0.751455  0.500007  1
  W  W12  1  0.418087  0.876961  0.500004  1
  W  W13  1  -0.000000  -0.000449  0.500002  1
  W  W14  1  0.083749  0.124990  0.500002  1
  W  W15  1  0.167264  0.248677  0.500001  1
  W  W16  1  0.249885  0.373881  0.500001  1
  W  W17  1  0.333322  0.499703  0.500002  1
  W  W18  1  0.416193  0.625532  0.500004  1
  W  W19  1  0.500001  0.750927  0.500003  1
  W  W20  1  0.581913  0.876961  0.500000  1
  W  W21  1  0.169653  0.001487  0.500006  1
  W  W22  1  0.252372  0.126206  0.500003  1
  W  W23  1  0.334109  0.249477  0.500001  1
  W  W24  1  0.416223  0.375209  0.500000  1
  W  W25  1  0.500000  0.499645  0.500001  1
  W  W26  1  0.583807  0.625532  0.500000  1
  W  W27  1  0.664274  0.751455  0.499999  1
  W  W28  1  0.746277  0.877404  0.499997  1
  W  W29  1  0.335029  0.001855  0.500005  1
  W  W30  1  0.413740  0.127466  0.500001  1
  W  W31  1  0.500000  0.250634  0.499999  1
  W  W32  1  0.583777  0.375209  0.499998  1
  W  W33  1  0.666678  0.499703  0.499998  1
  W  W34  1  0.750393  0.625090  0.499998  1
  W  W35  1  0.826078  0.752543  0.499999  1
  W  W36  1  0.910464  0.879424  0.499999  1
  W  W37  1  0.500000  0.000851  0.500002  1
  W  W38  1  0.586260  0.127466  0.499999  1
  W  W39  1  0.665891  0.249477  0.499997  1
  W  W40  1  0.750115  0.373881  0.499998  1
  W  W41  1  0.833338  0.496291  0.499997  1
  W  W42  1  0.915409  0.617394  0.499999  1
  W  W43  1  0.664971  0.001855  0.499998  1
  W  W44  1  0.747628  0.126206  0.499998  1
  W  W45  1  0.832736  0.248677  0.499997  1
  W  W46  1  0.914441  0.372461  0.499998  1
  W  W47  1  0.830347  0.001487  0.499998  1
  W  W48  1  0.916251  0.124990  0.499999  1
  S  S49  1  0.098333  0.799263  0.381722  1
  S  S50  1  0.171313  0.919699  0.388075  1
  S  S51  1  0.083672  0.535791  0.388246  1
  S  S52  1  0.165306  0.667063  0.391895  1
  S  S53  1  0.254912  0.793993  0.388222  1
  S  S54  1  0.335726  0.918999  0.388233  1
  S  S55  1  0.083526  0.289470  0.389256  1
  S  S56  1  0.167504  0.414408  0.387612  1
  S  S57  1  0.249624  0.541005  0.389721  1
  S  S58  1  0.333107  0.667175  0.389348  1
  S  S59  1  0.417943  0.793222  0.388988  1
  S  S60  1  0.500000  0.918329  0.388010  1
  S  S61  1  0.083939  0.041519  0.389775  1
  S  S62  1  0.167735  0.166010  0.388713  1
  S  S63  1  0.250543  0.290407  0.388727  1
  S  S64  1  0.332815  0.416483  0.388774  1
  S  S65  1  0.416622  0.541848  0.389653  1
  S  S66  1  0.500000  0.667092  0.389600  1
  S  S67  1  0.582057  0.793222  0.388989  1
  S  S68  1  0.664274  0.918999  0.388234  1
  S  S69  1  0.251897  0.042961  0.388461  1
  S  S70  1  0.332968  0.168299  0.385962  1
  S  S71  1  0.417074  0.292222  0.388716  1
  S  S72  1  0.500000  0.416366  0.389142  1
  S  S73  1  0.583378  0.541848  0.389654  1
  S  S74  1  0.666893  0.667174  0.389350  1
  S  S75  1  0.745087  0.793992  0.388223  1
  S  S76  1  0.828688  0.919699  0.388076  1
  S  S77  1  0.417578  0.043808  0.389368  1
  S  S78  1  0.500000  0.167063  0.389668  1
  S  S79  1  0.582926  0.292222  0.388717  1
  S  S80  1  0.667186  0.416483  0.388775  1
  S  S81  1  0.750377  0.541005  0.389723  1
  S  S82  1  0.834693  0.667063  0.391896  1
  S  S83  1  0.901667  0.799263  0.381723  1
  S  S84  1  -0.000000  0.915526  0.391690  1
  S  S85  1  0.582422  0.043807  0.389370  1
  S  S86  1  0.667032  0.168299  0.385964  1
  S  S87  1  0.749457  0.290407  0.388729  1
  S  S88  1  0.832495  0.414408  0.387613  1
  S  S89  1  0.916328  0.535791  0.388246  1
  S  S90  1  -0.000000  0.650763  0.381991  1
  S  S91  1  0.748103  0.042961  0.388464  1
  S  S92  1  0.832265  0.166010  0.388715  1
  S  S93  1  0.916474  0.289470  0.389257  1
  S  S94  1  -0.000000  0.412040  0.389349  1
  S  S95  1  0.916060  0.041519  0.389776  1
  S  S96  1  -0.000000  0.165169  0.388599  1
  S  S97  1  0.098334  0.799264  0.618277  1
  S  S98  1  0.171312  0.919699  0.611922  1
  S  S99  1  0.083672  0.535791  0.611754  1
  S  S100  1  0.165307  0.667063  0.608103  1
  S  S101  1  0.254913  0.793992  0.611775  1
  S  S102  1  0.335725  0.918998  0.611762  1
  S  S103  1  0.083526  0.289470  0.610744  1
  S  S104  1  0.167504  0.414408  0.612387  1
  S  S105  1  0.249623  0.541005  0.610277  1
  S  S106  1  0.333107  0.667174  0.610648  1
  S  S107  1  0.417945  0.793221  0.611007  1
  S  S108  1  0.500000  0.918329  0.611988  1
  S  S109  1  0.083940  0.041519  0.610223  1
  S  S110  1  0.167735  0.166010  0.611285  1
  S  S111  1  0.250543  0.290407  0.611272  1
  S  S112  1  0.332814  0.416483  0.611225  1
  S  S113  1  0.416622  0.541848  0.610345  1
  S  S114  1  0.500000  0.667092  0.610398  1
  S  S115  1  0.582056  0.793222  0.611009  1
  S  S116  1  0.664274  0.918998  0.611763  1
  S  S117  1  0.251897  0.042961  0.611536  1
  S  S118  1  0.332968  0.168299  0.614037  1
  S  S119  1  0.417074  0.292222  0.611284  1
  S  S120  1  0.500000  0.416366  0.610859  1
  S  S121  1  0.583378  0.541848  0.610346  1
  S  S122  1  0.666893  0.667175  0.610651  1
  S  S123  1  0.745087  0.793992  0.611777  1
  S  S124  1  0.828687  0.919698  0.611924  1
  S  S125  1  0.417577  0.043807  0.610629  1
  S  S126  1  0.500000  0.167062  0.610332  1
  S  S127  1  0.582926  0.292222  0.611284  1
  S  S128  1  0.667185  0.416483  0.611227  1
  S  S129  1  0.750376  0.541005  0.610279  1
  S  S130  1  0.834694  0.667063  0.608105  1
  S  S131  1  0.901667  0.799263  0.618278  1
  S  S132  1  0.000000  0.915526  0.608309  1
  S  S133  1  0.582422  0.043807  0.610631  1
  S  S134  1  0.667032  0.168299  0.614039  1
  S  S135  1  0.749457  0.290407  0.611274  1
  S  S136  1  0.832496  0.414408  0.612389  1
  S  S137  1  0.916328  0.535791  0.611755  1
  S  S138  1  -0.000000  0.650763  0.618009  1
  S  S139  1  0.748103  0.042961  0.611538  1
  S  S140  1  0.832265  0.166010  0.611287  1
  S  S141  1  0.916474  0.289470  0.610745  1
  S  S142  1  0.000000  0.412040  0.610653  1
  S  S143  1  0.916061  0.041519  0.610224  1
  S  S144  1  0.000000  0.165168  0.611401  1
