# generated using pymatgen
data_PdW47S96
_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   PdW47S96
_chemical_formula_sum   'Pd1 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
  Pd  Pd1  1  -0.000001  0.738448  0.500000  1
  W  W2  1  0.084406  0.879534  0.499998  1
  W  W3  1  0.000000  0.497023  0.500002  1
  W  W4  1  0.083296  0.620621  0.500001  1
  W  W5  1  0.167716  0.751625  0.500000  1
  W  W6  1  0.250572  0.876106  0.499997  1
  W  W7  1  -0.000000  0.249303  0.500000  1
  W  W8  1  0.083541  0.373546  0.500001  1
  W  W9  1  0.167010  0.498313  0.500002  1
  W  W10  1  0.249242  0.625269  0.500002  1
  W  W11  1  0.333327  0.750847  0.499999  1
  W  W12  1  0.416969  0.875764  0.499995  1
  W  W13  1  -0.000000  0.001139  0.499999  1
  W  W14  1  0.083695  0.125215  0.499998  1
  W  W15  1  0.167057  0.249584  0.499998  1
  W  W16  1  0.250387  0.374417  0.500000  1
  W  W17  1  0.333244  0.500213  0.500003  1
  W  W18  1  0.416490  0.625564  0.500002  1
  W  W19  1  0.500000  0.750632  0.499998  1
  W  W20  1  0.583031  0.875764  0.499997  1
  W  W21  1  0.167864  0.000568  0.499996  1
  W  W22  1  0.250655  0.125414  0.499995  1
  W  W23  1  0.333673  0.250185  0.499998  1
  W  W24  1  0.416739  0.375386  0.500002  1
  W  W25  1  0.500000  0.500504  0.500003  1
  W  W26  1  0.583510  0.625564  0.500001  1
  W  W27  1  0.666673  0.750847  0.499999  1
  W  W28  1  0.749428  0.876107  0.500000  1
  W  W29  1  0.333923  0.000819  0.499993  1
  W  W30  1  0.416967  0.125603  0.499996  1
  W  W31  1  0.500000  0.250518  0.500001  1
  W  W32  1  0.583261  0.375386  0.500004  1
  W  W33  1  0.666756  0.500213  0.500003  1
  W  W34  1  0.750759  0.625269  0.500001  1
  W  W35  1  0.832284  0.751626  0.500000  1
  W  W36  1  0.915593  0.879536  0.500000  1
  W  W37  1  0.500000  0.000669  0.499995  1
  W  W38  1  0.583032  0.125603  0.500000  1
  W  W39  1  0.666327  0.250185  0.500005  1
  W  W40  1  0.749613  0.374417  0.500005  1
  W  W41  1  0.832990  0.498313  0.500003  1
  W  W42  1  0.916704  0.620621  0.500001  1
  W  W43  1  0.666077  0.000818  0.500000  1
  W  W44  1  0.749345  0.125414  0.500003  1
  W  W45  1  0.832943  0.249584  0.500005  1
  W  W46  1  0.916459  0.373546  0.500004  1
  W  W47  1  0.832136  0.000568  0.500001  1
  W  W48  1  0.916305  0.125216  0.500002  1
  S  S49  1  0.084223  0.794382  0.390564  1
  S  S50  1  0.168009  0.918022  0.388068  1
  S  S51  1  0.083621  0.538227  0.388771  1
  S  S52  1  0.165091  0.667134  0.390635  1
  S  S53  1  0.250392  0.792753  0.388939  1
  S  S54  1  0.333894  0.917502  0.389242  1
  S  S55  1  0.083509  0.290626  0.389126  1
  S  S56  1  0.166960  0.415343  0.389159  1
  S  S57  1  0.249786  0.541741  0.389372  1
  S  S58  1  0.332772  0.667147  0.389548  1
  S  S59  1  0.416690  0.792324  0.389316  1
  S  S60  1  0.500000  0.917387  0.389124  1
  S  S61  1  0.083881  0.042248  0.389288  1
  S  S62  1  0.167094  0.166554  0.389183  1
  S  S63  1  0.250298  0.291346  0.389139  1
  S  S64  1  0.333367  0.416868  0.389324  1
  S  S65  1  0.416538  0.542186  0.389428  1
  S  S66  1  0.500000  0.667219  0.389423  1
  S  S67  1  0.583310  0.792324  0.389315  1
  S  S68  1  0.666106  0.917501  0.389241  1
  S  S69  1  0.250718  0.042299  0.389097  1
  S  S70  1  0.333770  0.167069  0.389131  1
  S  S71  1  0.416772  0.292136  0.389223  1
  S  S72  1  0.500000  0.417178  0.389298  1
  S  S73  1  0.583462  0.542186  0.389428  1
  S  S74  1  0.667229  0.667147  0.389547  1
  S  S75  1  0.749609  0.792754  0.388938  1
  S  S76  1  0.831991  0.918022  0.388067  1
  S  S77  1  0.416977  0.042372  0.389118  1
  S  S78  1  0.500000  0.167318  0.389140  1
  S  S79  1  0.583228  0.292137  0.389221  1
  S  S80  1  0.666632  0.416868  0.389322  1
  S  S81  1  0.750214  0.541741  0.389372  1
  S  S82  1  0.834909  0.667134  0.390635  1
  S  S83  1  0.915777  0.794383  0.390563  1
  S  S84  1  -0.000000  0.918513  0.389446  1
  S  S85  1  0.583022  0.042372  0.389116  1
  S  S86  1  0.666230  0.167069  0.389127  1
  S  S87  1  0.749702  0.291346  0.389136  1
  S  S88  1  0.833040  0.415343  0.389158  1
  S  S89  1  0.916379  0.538227  0.388771  1
  S  S90  1  0.000000  0.656435  0.384231  1
  S  S91  1  0.749282  0.042299  0.389094  1
  S  S92  1  0.832907  0.166554  0.389181  1
  S  S93  1  0.916492  0.290626  0.389124  1
  S  S94  1  0.000000  0.414403  0.388890  1
  S  S95  1  0.916119  0.042248  0.389286  1
  S  S96  1  0.000000  0.166291  0.389233  1
  S  S97  1  0.084223  0.794382  0.609436  1
  S  S98  1  0.168008  0.918022  0.611934  1
  S  S99  1  0.083621  0.538226  0.611228  1
  S  S100  1  0.165091  0.667134  0.609365  1
  S  S101  1  0.250391  0.792754  0.611063  1
  S  S102  1  0.333894  0.917501  0.610762  1
  S  S103  1  0.083508  0.290626  0.610874  1
  S  S104  1  0.166960  0.415343  0.610840  1
  S  S105  1  0.249786  0.541741  0.610626  1
  S  S106  1  0.332772  0.667147  0.610453  1
  S  S107  1  0.416691  0.792324  0.610686  1
  S  S108  1  0.500000  0.917386  0.610877  1
  S  S109  1  0.083881  0.042248  0.610714  1
  S  S110  1  0.167093  0.166554  0.610819  1
  S  S111  1  0.250298  0.291347  0.610863  1
  S  S112  1  0.333368  0.416868  0.610675  1
  S  S113  1  0.416538  0.542185  0.610570  1
  S  S114  1  0.500000  0.667219  0.610577  1
  S  S115  1  0.583310  0.792324  0.610685  1
  S  S116  1  0.666106  0.917501  0.610760  1
  S  S117  1  0.250718  0.042299  0.610909  1
  S  S118  1  0.333770  0.167069  0.610874  1
  S  S119  1  0.416772  0.292137  0.610777  1
  S  S120  1  0.500000  0.417178  0.610699  1
  S  S121  1  0.583462  0.542185  0.610570  1
  S  S122  1  0.667229  0.667147  0.610452  1
  S  S123  1  0.749609  0.792754  0.611062  1
  S  S124  1  0.831991  0.918023  0.611933  1
  S  S125  1  0.416978  0.042372  0.610887  1
  S  S126  1  0.500000  0.167318  0.610862  1
  S  S127  1  0.583228  0.292137  0.610775  1
  S  S128  1  0.666633  0.416868  0.610673  1
  S  S129  1  0.750214  0.541741  0.610626  1
  S  S130  1  0.834909  0.667134  0.609364  1
  S  S131  1  0.915777  0.794383  0.609437  1
  S  S132  1  0.000000  0.918513  0.610554  1
  S  S133  1  0.583022  0.042372  0.610885  1
  S  S134  1  0.666230  0.167069  0.610871  1
  S  S135  1  0.749702  0.291347  0.610859  1
  S  S136  1  0.833040  0.415343  0.610838  1
  S  S137  1  0.916379  0.538226  0.611227  1
  S  S138  1  0.000000  0.656434  0.615768  1
  S  S139  1  0.749282  0.042300  0.610905  1
  S  S140  1  0.832907  0.166554  0.610817  1
  S  S141  1  0.916491  0.290626  0.610872  1
  S  S142  1  -0.000000  0.414403  0.611108  1
  S  S143  1  0.916119  0.042248  0.610713  1
  S  S144  1  -0.000000  0.166291  0.610767  1
