# 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  0.791682  0.366885  1
  W  W2  1  0.000415  0.750215  0.504166  1
  W  W3  1  0.083333  0.874600  0.504160  1
  W  W4  1  -0.000011  0.500272  0.500272  1
  W  W5  1  0.083333  0.625840  0.502126  1
  W  W6  1  0.166252  0.750215  0.504166  1
  W  W7  1  0.249218  0.874591  0.502024  1
  W  W8  1  0.000011  0.249985  0.499458  1
  W  W9  1  0.083333  0.375099  0.499718  1
  W  W10  1  0.166678  0.500272  0.500272  1
  W  W11  1  0.249686  0.625351  0.500565  1
  W  W12  1  0.332870  0.750092  0.500435  1
  W  W13  1  0.416475  0.874851  0.500076  1
  W  W14  1  0.000155  -0.000411  0.500548  1
  W  W15  1  0.083333  0.124830  0.499604  1
  W  W16  1  0.166655  0.249985  0.499458  1
  W  W17  1  0.249977  0.375082  0.499601  1
  W  W18  1  0.333192  0.500188  0.499614  1
  W  W19  1  0.416529  0.625107  0.499476  1
  W  W20  1  0.499858  0.750043  0.499317  1
  W  W21  1  0.583333  0.874935  0.499524  1
  W  W22  1  0.166511  -0.000411  0.500548  1
  W  W23  1  0.249921  0.124797  0.499592  1
  W  W24  1  0.333284  0.249949  0.499533  1
  W  W25  1  0.416611  0.375068  0.499533  1
  W  W26  1  0.499982  0.500075  0.499346  1
  W  W27  1  0.583333  0.625067  0.499158  1
  W  W28  1  0.666808  0.750043  0.499317  1
  W  W29  1  0.750191  0.874851  0.500076  1
  W  W30  1  0.333100  -0.000148  0.500189  1
  W  W31  1  0.416602  0.124918  0.499685  1
  W  W32  1  0.499997  0.249974  0.499660  1
  W  W33  1  0.583333  0.375023  0.499532  1
  W  W34  1  0.666685  0.500075  0.499346  1
  W  W35  1  0.750138  0.625107  0.499476  1
  W  W36  1  0.833797  0.750092  0.500435  1
  W  W37  1  0.917449  0.874591  0.502024  1
  W  W38  1  0.499939  -0.000102  0.499797  1
  W  W39  1  0.583333  0.124924  0.499750  1
  W  W40  1  0.666669  0.249974  0.499660  1
  W  W41  1  0.750056  0.375068  0.499533  1
  W  W42  1  0.833474  0.500188  0.499614  1
  W  W43  1  0.916981  0.625351  0.500565  1
  W  W44  1  0.666728  -0.000102  0.499797  1
  W  W45  1  0.750065  0.124918  0.499685  1
  W  W46  1  0.833383  0.249949  0.499533  1
  W  W47  1  0.916690  0.375082  0.499601  1
  W  W48  1  0.833567  -0.000148  0.500189  1
  W  W49  1  0.916745  0.124797  0.499592  1
  S  S50  1  0.165426  0.914500  0.391489  1
  S  S51  1  0.083333  0.542621  0.390445  1
  S  S52  1  0.165116  0.668683  0.391519  1
  S  S53  1  0.247186  0.791819  0.391466  1
  S  S54  1  0.332417  0.916192  0.390295  1
  S  S55  1  0.083333  0.291773  0.388824  1
  S  S56  1  0.166601  0.417055  0.389181  1
  S  S57  1  0.249599  0.542260  0.389377  1
  S  S58  1  0.332785  0.666925  0.389354  1
  S  S59  1  0.415906  0.791679  0.389151  1
  S  S60  1  0.499706  0.916553  0.389089  1
  S  S61  1  0.083333  0.041127  0.389422  1
  S  S62  1  0.166651  0.166497  0.388822  1
  S  S63  1  0.249986  0.291725  0.388802  1
  S  S64  1  0.333231  0.416824  0.388863  1
  S  S65  1  0.416470  0.541778  0.388741  1
  S  S66  1  0.499817  0.666747  0.388557  1
  S  S67  1  0.583333  0.791715  0.388622  1
  S  S68  1  0.666961  0.916553  0.389089  1
  S  S69  1  0.249625  0.041070  0.389323  1
  S  S70  1  0.333272  0.166502  0.388875  1
  S  S71  1  0.416660  0.291642  0.388898  1
  S  S72  1  0.499969  0.416661  0.388753  1
  S  S73  1  0.583333  0.541685  0.388524  1
  S  S74  1  0.666849  0.666747  0.388557  1
  S  S75  1  0.750761  0.791679  0.389151  1
  S  S76  1  0.834249  0.916192  0.390295  1
  S  S77  1  0.416398  0.041415  0.389206  1
  S  S78  1  0.499983  0.166567  0.388996  1
  S  S79  1  0.583333  0.291614  0.388903  1
  S  S80  1  0.666697  0.416661  0.388753  1
  S  S81  1  0.750197  0.541778  0.388741  1
  S  S82  1  0.833882  0.666925  0.389354  1
  S  S83  1  0.919480  0.791819  0.391466  1
  S  S84  1  0.001241  0.914500  0.391489  1
  S  S85  1  0.583333  0.041549  0.389085  1
  S  S86  1  0.666684  0.166567  0.388996  1
  S  S87  1  0.750007  0.291642  0.388898  1
  S  S88  1  0.833436  0.416824  0.388863  1
  S  S89  1  0.917068  0.542260  0.389377  1
  S  S90  1  0.001551  0.668683  0.391519  1
  S  S91  1  0.750269  0.041415  0.389206  1
  S  S92  1  0.833395  0.166502  0.388875  1
  S  S93  1  0.916681  0.291725  0.388802  1
  S  S94  1  0.000065  0.417055  0.389181  1
  S  S95  1  0.917042  0.041070  0.389323  1
  S  S96  1  0.000016  0.166497  0.388822  1
  S  S97  1  0.083333  0.791685  0.613502  1
  S  S98  1  0.166467  0.917026  0.613378  1
  S  S99  1  0.083333  0.541500  0.611420  1
  S  S100  1  0.167167  0.666680  0.613428  1
  S  S101  1  0.250308  0.791300  0.613342  1
  S  S102  1  0.333579  0.916716  0.611299  1
  S  S103  1  0.083333  0.291616  0.610229  1
  S  S104  1  0.166713  0.416622  0.610535  1
  S  S105  1  0.250169  0.541767  0.610811  1
  S  S106  1  0.333504  0.666649  0.610696  1
  S  S107  1  0.416769  0.791494  0.610582  1
  S  S108  1  0.500092  0.916550  0.610473  1
  S  S109  1  0.083333  0.041755  0.610764  1
  S  S110  1  0.166654  0.166644  0.610192  1
  S  S111  1  0.249966  0.291656  0.610225  1
  S  S112  1  0.333332  0.416751  0.610280  1
  S  S113  1  0.416713  0.541751  0.610140  1
  S  S114  1  0.500056  0.666701  0.609943  1
  S  S115  1  0.583333  0.791541  0.610036  1
  S  S116  1  0.666575  0.916550  0.610473  1
  S  S117  1  0.249889  0.041718  0.610757  1
  S  S118  1  0.333238  0.166628  0.610288  1
  S  S119  1  0.416610  0.291688  0.610277  1
  S  S120  1  0.499989  0.416771  0.610185  1
  S  S121  1  0.583333  0.541785  0.609979  1
  S  S122  1  0.666611  0.666701  0.609943  1
  S  S123  1  0.749897  0.791494  0.610582  1
  S  S124  1  0.833087  0.916716  0.611299  1
  S  S125  1  0.416674  0.041655  0.610564  1
  S  S126  1  0.499954  0.166634  0.610424  1
  S  S127  1  0.583333  0.291701  0.610371  1
  S  S128  1  0.666678  0.416771  0.610185  1
  S  S129  1  0.749954  0.541751  0.610140  1
  S  S130  1  0.833163  0.666649  0.610696  1
  S  S131  1  0.916358  0.791300  0.613342  1
  S  S132  1  0.000199  0.917026  0.613378  1
  S  S133  1  0.583333  0.041587  0.610487  1
  S  S134  1  0.666713  0.166634  0.610424  1
  S  S135  1  0.750056  0.291688  0.610277  1
  S  S136  1  0.833334  0.416751  0.610280  1
  S  S137  1  0.916498  0.541767  0.610811  1
  S  S138  1  -0.000501  0.666680  0.613428  1
  S  S139  1  0.749992  0.041655  0.610564  1
  S  S140  1  0.833429  0.166628  0.610288  1
  S  S141  1  0.916700  0.291656  0.610225  1
  S  S142  1  -0.000047  0.416622  0.610535  1
  S  S143  1  0.916778  0.041718  0.610757  1
  S  S144  1  0.000013  0.166644  0.610192  1
