# 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  0.749752  0.500000  1
  W  W2  1  0.089278  0.879418  0.499999  1
  W  W3  1  0.000000  0.495303  0.500000  1
  W  W4  1  0.084737  0.617921  0.500000  1
  W  W5  1  0.173849  0.752353  0.500000  1
  W  W6  1  0.253913  0.877273  0.499999  1
  W  W7  1  0.000000  0.248330  0.499999  1
  W  W8  1  0.083410  0.372553  0.499999  1
  W  W9  1  0.166666  0.496865  0.499999  1
  W  W10  1  0.249324  0.625266  0.500000  1
  W  W11  1  0.335670  0.751596  0.500000  1
  W  W12  1  0.417844  0.876561  0.499999  1
  W  W13  1  -0.000000  -0.000825  0.499999  1
  W  W14  1  0.083990  0.124417  0.499999  1
  W  W15  1  0.167216  0.248667  0.499999  1
  W  W16  1  0.250732  0.373898  0.499999  1
  W  W17  1  0.333255  0.499724  0.499999  1
  W  W18  1  0.416813  0.625438  0.499999  1
  W  W19  1  0.500000  0.750694  0.499999  1
  W  W20  1  0.582156  0.876561  0.499999  1
  W  W21  1  0.169481  0.001310  0.499999  1
  W  W22  1  0.250799  0.125752  0.499999  1
  W  W23  1  0.333793  0.250133  0.499999  1
  W  W24  1  0.416111  0.375279  0.499999  1
  W  W25  1  0.500000  0.500365  0.499999  1
  W  W26  1  0.583187  0.625438  0.499999  1
  W  W27  1  0.664330  0.751596  0.499999  1
  W  W28  1  0.746087  0.877273  0.499999  1
  W  W29  1  0.334854  0.001405  0.500000  1
  W  W30  1  0.417517  0.126515  0.500000  1
  W  W31  1  0.500000  0.250248  0.500000  1
  W  W32  1  0.583889  0.375279  0.499999  1
  W  W33  1  0.666745  0.499724  0.499999  1
  W  W34  1  0.750676  0.625266  0.499999  1
  W  W35  1  0.826151  0.752353  0.499999  1
  W  W36  1  0.910722  0.879418  0.499999  1
  W  W37  1  0.500000  0.001422  0.500000  1
  W  W38  1  0.582483  0.126515  0.500000  1
  W  W39  1  0.666207  0.250133  0.500000  1
  W  W40  1  0.749268  0.373898  0.499999  1
  W  W41  1  0.833334  0.496865  0.499999  1
  W  W42  1  0.915263  0.617921  0.500000  1
  W  W43  1  0.665146  0.001405  0.500000  1
  W  W44  1  0.749201  0.125752  0.500000  1
  W  W45  1  0.832784  0.248667  0.499999  1
  W  W46  1  0.916590  0.372553  0.499999  1
  W  W47  1  0.830519  0.001310  0.499999  1
  W  W48  1  0.916010  0.124417  0.499999  1
  S  S49  1  0.098332  0.799316  0.382078  1
  S  S50  1  0.171277  0.919446  0.388187  1
  S  S51  1  0.083709  0.536302  0.388343  1
  S  S52  1  0.165336  0.667220  0.391601  1
  S  S53  1  0.254776  0.794005  0.388278  1
  S  S54  1  0.335851  0.918630  0.388293  1
  S  S55  1  0.083546  0.289675  0.389225  1
  S  S56  1  0.166986  0.414208  0.389102  1
  S  S57  1  0.249613  0.541322  0.389798  1
  S  S58  1  0.333252  0.667139  0.389739  1
  S  S59  1  0.417957  0.792983  0.388971  1
  S  S60  1  0.500000  0.918362  0.388745  1
  S  S61  1  0.083779  0.041116  0.389599  1
  S  S62  1  0.167081  0.166003  0.388879  1
  S  S63  1  0.250327  0.290868  0.389111  1
  S  S64  1  0.333204  0.416653  0.389004  1
  S  S65  1  0.416509  0.541940  0.389545  1
  S  S66  1  0.500000  0.667129  0.389316  1
  S  S67  1  0.582043  0.792983  0.388971  1
  S  S68  1  0.664149  0.918630  0.388293  1
  S  S69  1  0.251804  0.042956  0.388891  1
  S  S70  1  0.333916  0.167329  0.388918  1
  S  S71  1  0.416845  0.292135  0.389175  1
  S  S72  1  0.500000  0.416868  0.389708  1
  S  S73  1  0.583491  0.541940  0.389545  1
  S  S74  1  0.666748  0.667139  0.389739  1
  S  S75  1  0.745224  0.794005  0.388279  1
  S  S76  1  0.828723  0.919446  0.388188  1
  S  S77  1  0.417355  0.043306  0.389079  1
  S  S78  1  0.500000  0.167799  0.388364  1
  S  S79  1  0.583155  0.292135  0.389175  1
  S  S80  1  0.666796  0.416653  0.389004  1
  S  S81  1  0.750387  0.541322  0.389798  1
  S  S82  1  0.834664  0.667220  0.391601  1
  S  S83  1  0.901668  0.799316  0.382078  1
  S  S84  1  -0.000000  0.915358  0.391467  1
  S  S85  1  0.582645  0.043306  0.389079  1
  S  S86  1  0.666084  0.167329  0.388918  1
  S  S87  1  0.749673  0.290868  0.389111  1
  S  S88  1  0.833014  0.414208  0.389102  1
  S  S89  1  0.916291  0.536302  0.388343  1
  S  S90  1  0.000000  0.651121  0.382260  1
  S  S91  1  0.748195  0.042956  0.388891  1
  S  S92  1  0.832919  0.166003  0.388879  1
  S  S93  1  0.916454  0.289675  0.389225  1
  S  S94  1  0.000000  0.413033  0.388448  1
  S  S95  1  0.916221  0.041116  0.389599  1
  S  S96  1  0.000000  0.165261  0.389418  1
  S  S97  1  0.098332  0.799316  0.617922  1
  S  S98  1  0.171276  0.919446  0.611812  1
  S  S99  1  0.083709  0.536302  0.611657  1
  S  S100  1  0.165336  0.667220  0.608399  1
  S  S101  1  0.254777  0.794005  0.611721  1
  S  S102  1  0.335851  0.918630  0.611708  1
  S  S103  1  0.083546  0.289675  0.610776  1
  S  S104  1  0.166986  0.414208  0.610899  1
  S  S105  1  0.249613  0.541322  0.610202  1
  S  S106  1  0.333252  0.667139  0.610261  1
  S  S107  1  0.417957  0.792983  0.611030  1
  S  S108  1  0.500000  0.918362  0.611256  1
  S  S109  1  0.083779  0.041115  0.610402  1
  S  S110  1  0.167081  0.166003  0.611122  1
  S  S111  1  0.250327  0.290868  0.610890  1
  S  S112  1  0.333204  0.416653  0.610997  1
  S  S113  1  0.416509  0.541940  0.610456  1
  S  S114  1  0.500000  0.667129  0.610685  1
  S  S115  1  0.582043  0.792983  0.611030  1
  S  S116  1  0.664149  0.918630  0.611708  1
  S  S117  1  0.251804  0.042956  0.611109  1
  S  S118  1  0.333916  0.167329  0.611083  1
  S  S119  1  0.416845  0.292135  0.610826  1
  S  S120  1  0.500000  0.416868  0.610293  1
  S  S121  1  0.583491  0.541940  0.610456  1
  S  S122  1  0.666748  0.667139  0.610262  1
  S  S123  1  0.745223  0.794005  0.611722  1
  S  S124  1  0.828723  0.919446  0.611813  1
  S  S125  1  0.417355  0.043306  0.610922  1
  S  S126  1  0.500000  0.167799  0.611636  1
  S  S127  1  0.583155  0.292135  0.610826  1
  S  S128  1  0.666796  0.416653  0.610997  1
  S  S129  1  0.750387  0.541322  0.610203  1
  S  S130  1  0.834664  0.667220  0.608399  1
  S  S131  1  0.901668  0.799316  0.617922  1
  S  S132  1  0.000000  0.915358  0.608534  1
  S  S133  1  0.582645  0.043306  0.610922  1
  S  S134  1  0.666084  0.167329  0.611083  1
  S  S135  1  0.749673  0.290868  0.610890  1
  S  S136  1  0.833014  0.414208  0.610899  1
  S  S137  1  0.916291  0.536302  0.611657  1
  S  S138  1  -0.000000  0.651121  0.617741  1
  S  S139  1  0.748196  0.042955  0.611109  1
  S  S140  1  0.832919  0.166003  0.611122  1
  S  S141  1  0.916454  0.289675  0.610776  1
  S  S142  1  0.000000  0.413033  0.611552  1
  S  S143  1  0.916221  0.041116  0.610402  1
  S  S144  1  0.000000  0.165261  0.610584  1
