# 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  0.791685  0.366998  1
  W  W2  1  0.000359  0.750184  0.504076  1
  W  W3  1  0.083333  0.874663  0.504075  1
  W  W4  1  -0.000022  0.500243  0.500262  1
  W  W5  1  0.083333  0.625792  0.502064  1
  W  W6  1  0.166308  0.750184  0.504076  1
  W  W7  1  0.249262  0.874616  0.501963  1
  W  W8  1  0.000007  0.249993  0.499477  1
  W  W9  1  0.083333  0.375078  0.499735  1
  W  W10  1  0.166689  0.500243  0.500262  1
  W  W11  1  0.249712  0.625316  0.500562  1
  W  W12  1  0.332916  0.750092  0.500430  1
  W  W13  1  0.416501  0.874859  0.500065  1
  W  W14  1  0.000129  -0.000375  0.500550  1
  W  W15  1  0.083333  0.124843  0.499634  1
  W  W16  1  0.166659  0.249992  0.499476  1
  W  W17  1  0.249990  0.375071  0.499619  1
  W  W18  1  0.333213  0.500165  0.499639  1
  W  W19  1  0.416543  0.625102  0.499507  1
  W  W20  1  0.499888  0.750045  0.499357  1
  W  W21  1  0.583333  0.874936  0.499557  1
  W  W22  1  0.166538  -0.000375  0.500550  1
  W  W23  1  0.249934  0.124823  0.499616  1
  W  W24  1  0.333291  0.249947  0.499542  1
  W  W25  1  0.416614  0.375065  0.499544  1
  W  W26  1  0.499999  0.500072  0.499376  1
  W  W27  1  0.583333  0.625064  0.499198  1
  W  W28  1  0.666778  0.750045  0.499357  1
  W  W29  1  0.750166  0.874859  0.500065  1
  W  W30  1  0.333117  -0.000127  0.500171  1
  W  W31  1  0.416608  0.124928  0.499695  1
  W  W32  1  0.500004  0.249974  0.499653  1
  W  W33  1  0.583333  0.375022  0.499537  1
  W  W34  1  0.666668  0.500073  0.499376  1
  W  W35  1  0.750124  0.625102  0.499506  1
  W  W36  1  0.833751  0.750092  0.500430  1
  W  W37  1  0.917404  0.874615  0.501963  1
  W  W38  1  0.499952  -0.000093  0.499807  1
  W  W39  1  0.583333  0.124923  0.499749  1
  W  W40  1  0.666663  0.249973  0.499653  1
  W  W41  1  0.750052  0.375064  0.499544  1
  W  W42  1  0.833454  0.500164  0.499638  1
  W  W43  1  0.916955  0.625316  0.500562  1
  W  W44  1  0.666715  -0.000093  0.499807  1
  W  W45  1  0.750059  0.124928  0.499695  1
  W  W46  1  0.833376  0.249947  0.499542  1
  W  W47  1  0.916677  0.375071  0.499619  1
  W  W48  1  0.833550  -0.000127  0.500171  1
  W  W49  1  0.916732  0.124823  0.499616  1
  S  S50  1  0.165470  0.914574  0.391460  1
  S  S51  1  0.083333  0.542556  0.390440  1
  S  S52  1  0.165164  0.668616  0.391496  1
  S  S53  1  0.247273  0.791813  0.391440  1
  S  S54  1  0.332469  0.916222  0.390285  1
  S  S55  1  0.083333  0.291766  0.388842  1
  S  S56  1  0.166607  0.417028  0.389209  1
  S  S57  1  0.249633  0.542222  0.389399  1
  S  S58  1  0.332826  0.666907  0.389386  1
  S  S59  1  0.415964  0.791669  0.389171  1
  S  S60  1  0.499736  0.916559  0.389110  1
  S  S61  1  0.083333  0.041162  0.389462  1
  S  S62  1  0.166655  0.166504  0.388857  1
  S  S63  1  0.249990  0.291726  0.388829  1
  S  S64  1  0.333241  0.416811  0.388890  1
  S  S65  1  0.416485  0.541770  0.388790  1
  S  S66  1  0.499834  0.666750  0.388608  1
  S  S67  1  0.583333  0.791723  0.388667  1
  S  S68  1  0.666930  0.916558  0.389110  1
  S  S69  1  0.249638  0.041118  0.389341  1
  S  S70  1  0.333279  0.166509  0.388901  1
  S  S71  1  0.416668  0.291640  0.388928  1
  S  S72  1  0.499973  0.416666  0.388798  1
  S  S73  1  0.583333  0.541687  0.388553  1
  S  S74  1  0.666833  0.666750  0.388608  1
  S  S75  1  0.750703  0.791669  0.389171  1
  S  S76  1  0.834198  0.916222  0.390285  1
  S  S77  1  0.416417  0.041429  0.389222  1
  S  S78  1  0.499979  0.166566  0.389015  1
  S  S79  1  0.583333  0.291619  0.388922  1
  S  S80  1  0.666693  0.416666  0.388798  1
  S  S81  1  0.750182  0.541770  0.388790  1
  S  S82  1  0.833841  0.666907  0.389386  1
  S  S83  1  0.919393  0.791813  0.391440  1
  S  S84  1  0.001197  0.914574  0.391460  1
  S  S85  1  0.583333  0.041556  0.389098  1
  S  S86  1  0.666687  0.166566  0.389015  1
  S  S87  1  0.749999  0.291640  0.388928  1
  S  S88  1  0.833426  0.416811  0.388890  1
  S  S89  1  0.917034  0.542222  0.389399  1
  S  S90  1  0.001503  0.668616  0.391496  1
  S  S91  1  0.750250  0.041429  0.389222  1
  S  S92  1  0.833387  0.166509  0.388900  1
  S  S93  1  0.916677  0.291726  0.388829  1
  S  S94  1  0.000060  0.417028  0.389210  1
  S  S95  1  0.917029  0.041118  0.389341  1
  S  S96  1  0.000012  0.166504  0.388857  1
  S  S97  1  0.083333  0.791682  0.613239  1
  S  S98  1  0.166504  0.917037  0.613281  1
  S  S99  1  0.083333  0.541466  0.611362  1
  S  S100  1  0.167158  0.666644  0.613322  1
  S  S101  1  0.250333  0.791319  0.613236  1
  S  S102  1  0.333609  0.916739  0.611252  1
  S  S103  1  0.083333  0.291611  0.610234  1
  S  S104  1  0.166715  0.416604  0.610523  1
  S  S105  1  0.250177  0.541736  0.610795  1
  S  S106  1  0.333518  0.666641  0.610676  1
  S  S107  1  0.416802  0.791505  0.610566  1
  S  S108  1  0.500098  0.916564  0.610473  1
  S  S109  1  0.083333  0.041766  0.610745  1
  S  S110  1  0.166665  0.166656  0.610196  1
  S  S111  1  0.249972  0.291653  0.610227  1
  S  S112  1  0.333352  0.416730  0.610295  1
  S  S113  1  0.416723  0.541739  0.610153  1
  S  S114  1  0.500069  0.666702  0.609966  1
  S  S115  1  0.583333  0.791557  0.610087  1
  S  S116  1  0.666569  0.916564  0.610473  1
  S  S117  1  0.249913  0.041744  0.610742  1
  S  S118  1  0.333259  0.166644  0.610303  1
  S  S119  1  0.416621  0.291682  0.610269  1
  S  S120  1  0.499995  0.416764  0.610191  1
  S  S121  1  0.583333  0.541786  0.610011  1
  S  S122  1  0.666598  0.666702  0.609966  1
  S  S123  1  0.749865  0.791504  0.610566  1
  S  S124  1  0.833057  0.916738  0.611252  1
  S  S125  1  0.416688  0.041662  0.610553  1
  S  S126  1  0.499961  0.166635  0.610411  1
  S  S127  1  0.583333  0.291701  0.610358  1
  S  S128  1  0.666672  0.416764  0.610191  1
  S  S129  1  0.749945  0.541739  0.610152  1
  S  S130  1  0.833148  0.666641  0.610676  1
  S  S131  1  0.916333  0.791319  0.613236  1
  S  S132  1  0.000162  0.917037  0.613282  1
  S  S133  1  0.583333  0.041599  0.610485  1
  S  S134  1  0.666706  0.166635  0.610411  1
  S  S135  1  0.750046  0.291682  0.610269  1
  S  S136  1  0.833315  0.416730  0.610295  1
  S  S137  1  0.916490  0.541736  0.610795  1
  S  S138  1  -0.000491  0.666644  0.613322  1
  S  S139  1  0.749979  0.041661  0.610553  1
  S  S140  1  0.833408  0.166644  0.610303  1
  S  S141  1  0.916694  0.291653  0.610227  1
  S  S142  1  -0.000049  0.416604  0.610524  1
  S  S143  1  0.916754  0.041743  0.610743  1
  S  S144  1  0.000002  0.166656  0.610196  1
