# 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  0.791681  0.365859  1
  W  W2  1  0.000592  0.750315  0.503801  1
  W  W3  1  0.083333  0.874398  0.503794  1
  W  W4  1  0.000054  0.500338  0.500122  1
  W  W5  1  0.083333  0.625963  0.501784  1
  W  W6  1  0.166075  0.750315  0.503801  1
  W  W7  1  0.249107  0.874522  0.501725  1
  W  W8  1  0.000052  0.249953  0.499600  1
  W  W9  1  0.083333  0.375142  0.499841  1
  W  W10  1  0.166613  0.500338  0.500122  1
  W  W11  1  0.249653  0.625432  0.500335  1
  W  W12  1  0.332828  0.750093  0.500261  1
  W  W13  1  0.416427  0.874841  0.499995  1
  W  W14  1  0.000217  -0.000477  0.500312  1
  W  W15  1  0.083333  0.124794  0.499597  1
  W  W16  1  0.166614  0.249953  0.499600  1
  W  W17  1  0.249885  0.375115  0.499740  1
  W  W18  1  0.333143  0.500253  0.499637  1
  W  W19  1  0.416515  0.625169  0.499546  1
  W  W20  1  0.499842  0.750045  0.499421  1
  W  W21  1  0.583333  0.874920  0.499625  1
  W  W22  1  0.166450  -0.000477  0.500312  1
  W  W23  1  0.249851  0.124749  0.499620  1
  W  W24  1  0.333205  0.249948  0.499696  1
  W  W25  1  0.416565  0.375085  0.499754  1
  W  W26  1  0.499928  0.500152  0.499611  1
  W  W27  1  0.583333  0.625141  0.499386  1
  W  W28  1  0.666825  0.750045  0.499421  1
  W  W29  1  0.750239  0.874841  0.499995  1
  W  W30  1  0.333052  -0.000237  0.500085  1
  W  W31  1  0.416548  0.124832  0.499796  1
  W  W32  1  0.499932  0.249946  0.499860  1
  W  W33  1  0.583333  0.375073  0.499842  1
  W  W34  1  0.666739  0.500152  0.499611  1
  W  W35  1  0.750152  0.625169  0.499546  1
  W  W36  1  0.833838  0.750093  0.500261  1
  W  W37  1  0.917560  0.874522  0.501725  1
  W  W38  1  0.499902  -0.000174  0.499852  1
  W  W39  1  0.583333  0.124862  0.499841  1
  W  W40  1  0.666734  0.249946  0.499860  1
  W  W41  1  0.750102  0.375085  0.499754  1
  W  W42  1  0.833524  0.500253  0.499637  1
  W  W43  1  0.917014  0.625432  0.500335  1
  W  W44  1  0.666765  -0.000174  0.499852  1
  W  W45  1  0.750119  0.124832  0.499796  1
  W  W46  1  0.833461  0.249948  0.499696  1
  W  W47  1  0.916782  0.375115  0.499740  1
  W  W48  1  0.833615  -0.000237  0.500085  1
  W  W49  1  0.916816  0.124749  0.499620  1
  S  S50  1  0.165351  0.914422  0.391159  1
  S  S51  1  0.083333  0.542700  0.390119  1
  S  S52  1  0.165086  0.668796  0.391184  1
  S  S53  1  0.247118  0.791790  0.391156  1
  S  S54  1  0.332372  0.916137  0.390038  1
  S  S55  1  0.083333  0.291785  0.388965  1
  S  S56  1  0.166548  0.417019  0.389191  1
  S  S57  1  0.249593  0.542247  0.389240  1
  S  S58  1  0.332824  0.666949  0.389217  1
  S  S59  1  0.415991  0.791679  0.389086  1
  S  S60  1  0.499751  0.916526  0.389088  1
  S  S61  1  0.083333  0.041140  0.389244  1
  S  S62  1  0.166624  0.166515  0.388843  1
  S  S63  1  0.249926  0.291732  0.388959  1
  S  S64  1  0.333192  0.416812  0.389024  1
  S  S65  1  0.416505  0.541816  0.388844  1
  S  S66  1  0.499854  0.666765  0.388650  1
  S  S67  1  0.583333  0.791714  0.388728  1
  S  S68  1  0.666916  0.916526  0.389088  1
  S  S69  1  0.249639  0.041078  0.389222  1
  S  S70  1  0.333237  0.166499  0.389016  1
  S  S71  1  0.416603  0.291658  0.389096  1
  S  S72  1  0.499964  0.416719  0.389064  1
  S  S73  1  0.583333  0.541742  0.388828  1
  S  S74  1  0.666812  0.666765  0.388650  1
  S  S75  1  0.750676  0.791679  0.389086  1
  S  S76  1  0.834295  0.916137  0.390038  1
  S  S77  1  0.416411  0.041375  0.389215  1
  S  S78  1  0.499944  0.166535  0.389154  1
  S  S79  1  0.583333  0.291643  0.389216  1
  S  S80  1  0.666702  0.416719  0.389064  1
  S  S81  1  0.750162  0.541816  0.388844  1
  S  S82  1  0.833843  0.666949  0.389217  1
  S  S83  1  0.919548  0.791790  0.391156  1
  S  S84  1  0.001316  0.914422  0.391159  1
  S  S85  1  0.583333  0.041476  0.389160  1
  S  S86  1  0.666722  0.166535  0.389154  1
  S  S87  1  0.750064  0.291658  0.389096  1
  S  S88  1  0.833475  0.416812  0.389024  1
  S  S89  1  0.917073  0.542247  0.389240  1
  S  S90  1  0.001581  0.668796  0.391184  1
  S  S91  1  0.750256  0.041375  0.389215  1
  S  S92  1  0.833430  0.166499  0.389016  1
  S  S93  1  0.916740  0.291732  0.388959  1
  S  S94  1  0.000118  0.417019  0.389191  1
  S  S95  1  0.917028  0.041078  0.389222  1
  S  S96  1  0.000043  0.166515  0.388843  1
  S  S97  1  0.083333  0.791673  0.613575  1
  S  S98  1  0.166322  0.916909  0.613170  1
  S  S99  1  0.083333  0.541739  0.611226  1
  S  S100  1  0.167114  0.666852  0.613213  1
  S  S101  1  0.250133  0.791242  0.613144  1
  S  S102  1  0.333368  0.916573  0.611123  1
  S  S103  1  0.083333  0.291635  0.610382  1
  S  S104  1  0.166652  0.416780  0.610613  1
  S  S105  1  0.250028  0.541899  0.610687  1
  S  S106  1  0.333371  0.666730  0.610651  1
  S  S107  1  0.416651  0.791524  0.610528  1
  S  S108  1  0.500000  0.916479  0.610522  1
  S  S109  1  0.083333  0.041626  0.610688  1
  S  S110  1  0.166589  0.166558  0.610286  1
  S  S111  1  0.249877  0.291665  0.610381  1
  S  S112  1  0.333216  0.416851  0.610391  1
  S  S113  1  0.416574  0.541863  0.610289  1
  S  S114  1  0.499981  0.666760  0.610148  1
  S  S115  1  0.583333  0.791542  0.610162  1
  S  S116  1  0.666666  0.916479  0.610522  1
  S  S117  1  0.249795  0.041564  0.610659  1
  S  S118  1  0.333134  0.166542  0.610373  1
  S  S119  1  0.416513  0.291672  0.610455  1
  S  S120  1  0.499921  0.416822  0.610443  1
  S  S121  1  0.583333  0.541868  0.610239  1
  S  S122  1  0.666685  0.666760  0.610148  1
  S  S123  1  0.750015  0.791524  0.610528  1
  S  S124  1  0.833299  0.916573  0.611123  1
  S  S125  1  0.416563  0.041519  0.610605  1
  S  S126  1  0.499924  0.166539  0.610518  1
  S  S127  1  0.583333  0.291663  0.610535  1
  S  S128  1  0.666745  0.416822  0.610443  1
  S  S129  1  0.750092  0.541863  0.610289  1
  S  S130  1  0.833295  0.666730  0.610651  1
  S  S131  1  0.916534  0.791242  0.613144  1
  S  S132  1  0.000344  0.916909  0.613170  1
  S  S133  1  0.583333  0.041489  0.610539  1
  S  S134  1  0.666742  0.166539  0.610518  1
  S  S135  1  0.750153  0.291672  0.610455  1
  S  S136  1  0.833451  0.416851  0.610391  1
  S  S137  1  0.916638  0.541899  0.610687  1
  S  S138  1  -0.000448  0.666852  0.613213  1
  S  S139  1  0.750104  0.041519  0.610605  1
  S  S140  1  0.833533  0.166542  0.610373  1
  S  S141  1  0.916789  0.291665  0.610381  1
  S  S142  1  0.000015  0.416780  0.610613  1
  S  S143  1  0.916872  0.041564  0.610659  1
  S  S144  1  0.000078  0.166558  0.610286  1
