# generated using pymatgen
data_PdW48S95
_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   PdW48S95
_chemical_formula_sum   'Pd1 W48 S95'
_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  0.083333  0.791708  0.367199  1
  W  W2  1  0.000275  0.750153  0.504322  1
  W  W3  1  0.083333  0.874731  0.504328  1
  W  W4  1  -0.000006  0.500253  0.500323  1
  W  W5  1  0.083333  0.625740  0.502214  1
  W  W6  1  0.166392  0.750153  0.504322  1
  W  W7  1  0.249336  0.874656  0.502145  1
  W  W8  1  0.000007  0.249995  0.499392  1
  W  W9  1  0.083333  0.375078  0.499702  1
  W  W10  1  0.166672  0.500254  0.500323  1
  W  W11  1  0.249722  0.625310  0.500637  1
  W  W12  1  0.332938  0.750099  0.500537  1
  W  W13  1  0.416519  0.874864  0.500126  1
  W  W14  1  0.000106  -0.000358  0.500640  1
  W  W15  1  0.083333  0.124794  0.499574  1
  W  W16  1  0.166659  0.249995  0.499392  1
  W  W17  1  0.249993  0.375075  0.499551  1
  W  W18  1  0.333205  0.500207  0.499583  1
  W  W19  1  0.416504  0.625124  0.499445  1
  W  W20  1  0.499904  0.750055  0.499326  1
  W  W21  1  0.583333  0.874901  0.499547  1
  W  W22  1  0.166561  -0.000358  0.500640  1
  W  W23  1  0.249903  0.124805  0.499567  1
  W  W24  1  0.333280  0.249928  0.499457  1
  W  W25  1  0.416584  0.375092  0.499438  1
  W  W26  1  0.500015  0.500093  0.499238  1
  W  W27  1  0.583333  0.625090  0.499080  1
  W  W28  1  0.666763  0.750055  0.499326  1
  W  W29  1  0.750147  0.874864  0.500126  1
  W  W30  1  0.333122  -0.000149  0.500244  1
  W  W31  1  0.416604  0.124935  0.499649  1
  W  W32  1  0.499998  0.249969  0.499571  1
  W  W33  1  0.583333  0.375059  0.499405  1
  W  W34  1  0.666652  0.500093  0.499238  1
  W  W35  1  0.750163  0.625124  0.499445  1
  W  W36  1  0.833729  0.750099  0.500537  1
  W  W37  1  0.917330  0.874656  0.502145  1
  W  W38  1  0.499950  -0.000096  0.499832  1
  W  W39  1  0.583333  0.124878  0.499724  1
  W  W40  1  0.666669  0.249969  0.499571  1
  W  W41  1  0.750083  0.375092  0.499438  1
  W  W42  1  0.833461  0.500207  0.499583  1
  W  W43  1  0.916945  0.625310  0.500637  1
  W  W44  1  0.666717  -0.000096  0.499832  1
  W  W45  1  0.750062  0.124935  0.499649  1
  W  W46  1  0.833387  0.249928  0.499458  1
  W  W47  1  0.916674  0.375075  0.499551  1
  W  W48  1  0.833545  -0.000149  0.500244  1
  W  W49  1  0.916764  0.124805  0.499567  1
  S  S50  1  0.165487  0.914513  0.391595  1
  S  S51  1  0.083333  0.542574  0.390447  1
  S  S52  1  0.165102  0.668637  0.391601  1
  S  S53  1  0.247257  0.791847  0.391584  1
  S  S54  1  0.332466  0.916206  0.390329  1
  S  S55  1  0.083333  0.291767  0.388730  1
  S  S56  1  0.166599  0.417062  0.389147  1
  S  S57  1  0.249554  0.542280  0.389373  1
  S  S58  1  0.332761  0.666948  0.389344  1
  S  S59  1  0.415904  0.791681  0.389178  1
  S  S60  1  0.499735  0.916538  0.389092  1
  S  S61  1  0.083333  0.041080  0.389427  1
  S  S62  1  0.166642  0.166468  0.388745  1
  S  S63  1  0.249979  0.291718  0.388722  1
  S  S64  1  0.333203  0.416859  0.388781  1
  S  S65  1  0.416445  0.541801  0.388658  1
  S  S66  1  0.499799  0.666773  0.388493  1
  S  S67  1  0.583333  0.791711  0.388554  1
  S  S68  1  0.666932  0.916538  0.389092  1
  S  S69  1  0.249634  0.041034  0.389324  1
  S  S70  1  0.333259  0.166464  0.388799  1
  S  S71  1  0.416655  0.291635  0.388832  1
  S  S72  1  0.499946  0.416686  0.388651  1
  S  S73  1  0.583333  0.541728  0.388374  1
  S  S74  1  0.666868  0.666773  0.388493  1
  S  S75  1  0.750762  0.791681  0.389178  1
  S  S76  1  0.834200  0.916206  0.390329  1
  S  S77  1  0.416395  0.041396  0.389189  1
  S  S78  1  0.499993  0.166527  0.388946  1
  S  S79  1  0.583333  0.291613  0.388839  1
  S  S80  1  0.666721  0.416686  0.388651  1
  S  S81  1  0.750221  0.541801  0.388659  1
  S  S82  1  0.833906  0.666948  0.389344  1
  S  S83  1  0.919409  0.791847  0.391584  1
  S  S84  1  0.001180  0.914513  0.391595  1
  S  S85  1  0.583333  0.041501  0.389040  1
  S  S86  1  0.666674  0.166527  0.388946  1
  S  S87  1  0.750011  0.291635  0.388832  1
  S  S88  1  0.833464  0.416859  0.388781  1
  S  S89  1  0.917112  0.542279  0.389374  1
  S  S90  1  0.001565  0.668637  0.391601  1
  S  S91  1  0.750271  0.041396  0.389189  1
  S  S92  1  0.833407  0.166464  0.388799  1
  S  S93  1  0.916687  0.291718  0.388722  1
  S  S94  1  0.000068  0.417062  0.389147  1
  S  S95  1  0.917033  0.041034  0.389324  1
  S  S96  1  0.000025  0.166468  0.388745  1
  S  S97  1  0.083333  0.791668  0.613212  1
  S  S98  1  0.166585  0.917078  0.613397  1
  S  S99  1  0.083333  0.541377  0.611555  1
  S  S100  1  0.167172  0.666565  0.613431  1
  S  S101  1  0.250421  0.791356  0.613358  1
  S  S102  1  0.333745  0.916771  0.611450  1
  S  S103  1  0.083333  0.291593  0.610196  1
  S  S104  1  0.166724  0.416573  0.610552  1
  S  S105  1  0.250213  0.541703  0.610900  1
  S  S106  1  0.333548  0.666621  0.610792  1
  S  S107  1  0.416878  0.791493  0.610682  1
  S  S108  1  0.500145  0.916556  0.610554  1
  S  S109  1  0.083333  0.041785  0.610865  1
  S  S110  1  0.166649  0.166654  0.610181  1
  S  S111  1  0.249966  0.291647  0.610171  1
  S  S112  1  0.333338  0.416755  0.610247  1
  S  S113  1  0.416754  0.541743  0.610111  1
  S  S114  1  0.500082  0.666694  0.609939  1
  S  S115  1  0.583333  0.791542  0.610146  1
  S  S116  1  0.666522  0.916556  0.610554  1
  S  S117  1  0.249943  0.041781  0.610868  1
  S  S118  1  0.333236  0.166630  0.610269  1
  S  S119  1  0.416603  0.291694  0.610180  1
  S  S120  1  0.499984  0.416798  0.610074  1
  S  S121  1  0.583333  0.541809  0.609915  1
  S  S122  1  0.666585  0.666694  0.609939  1
  S  S123  1  0.749789  0.791493  0.610682  1
  S  S124  1  0.832922  0.916770  0.611450  1
  S  S125  1  0.416704  0.041678  0.610616  1
  S  S126  1  0.499955  0.166628  0.610376  1
  S  S127  1  0.583333  0.291730  0.610246  1
  S  S128  1  0.666682  0.416798  0.610075  1
  S  S129  1  0.749913  0.541743  0.610112  1
  S  S130  1  0.833119  0.666621  0.610792  1
  S  S131  1  0.916246  0.791356  0.613358  1
  S  S132  1  0.000082  0.917078  0.613397  1
  S  S133  1  0.583333  0.041580  0.610566  1
  S  S134  1  0.666711  0.166628  0.610376  1
  S  S135  1  0.750063  0.291694  0.610180  1
  S  S136  1  0.833328  0.416755  0.610248  1
  S  S137  1  0.916454  0.541703  0.610900  1
  S  S138  1  -0.000505  0.666565  0.613431  1
  S  S139  1  0.749963  0.041678  0.610616  1
  S  S140  1  0.833431  0.166630  0.610269  1
  S  S141  1  0.916701  0.291647  0.610171  1
  S  S142  1  -0.000058  0.416573  0.610552  1
  S  S143  1  0.916724  0.041781  0.610868  1
  S  S144  1  0.000018  0.166654  0.610181  1
