# 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  0.791683  0.366677  1
  W  W2  1  0.000447  0.750232  0.504157  1
  W  W3  1  0.083333  0.874561  0.504153  1
  W  W4  1  -0.000015  0.500255  0.500244  1
  W  W5  1  0.083333  0.625842  0.502122  1
  W  W6  1  0.166220  0.750232  0.504157  1
  W  W7  1  0.249214  0.874586  0.502015  1
  W  W8  1  0.000009  0.249985  0.499456  1
  W  W9  1  0.083334  0.375093  0.499709  1
  W  W10  1  0.166682  0.500256  0.500244  1
  W  W11  1  0.249703  0.625342  0.500575  1
  W  W12  1  0.332892  0.750081  0.500447  1
  W  W13  1  0.416487  0.874857  0.500051  1
  W  W14  1  0.000157  -0.000397  0.500557  1
  W  W15  1  0.083333  0.124855  0.499622  1
  W  W16  1  0.166657  0.249984  0.499456  1
  W  W17  1  0.249976  0.375073  0.499600  1
  W  W18  1  0.333207  0.500175  0.499619  1
  W  W19  1  0.416558  0.625095  0.499505  1
  W  W20  1  0.499864  0.750041  0.499331  1
  W  W21  1  0.583333  0.874948  0.499537  1
  W  W22  1  0.166510  -0.000397  0.500557  1
  W  W23  1  0.249930  0.124814  0.499593  1
  W  W24  1  0.333292  0.249961  0.499529  1
  W  W25  1  0.416628  0.375057  0.499527  1
  W  W26  1  0.499984  0.500071  0.499352  1
  W  W27  1  0.583333  0.625065  0.499174  1
  W  W28  1  0.666802  0.750041  0.499331  1
  W  W29  1  0.750180  0.874857  0.500051  1
  W  W30  1  0.333111  -0.000139  0.500156  1
  W  W31  1  0.416613  0.124923  0.499687  1
  W  W32  1  0.499998  0.249974  0.499649  1
  W  W33  1  0.583333  0.375025  0.499517  1
  W  W34  1  0.666683  0.500071  0.499352  1
  W  W35  1  0.750108  0.625095  0.499505  1
  W  W36  1  0.833775  0.750081  0.500446  1
  W  W37  1  0.917452  0.874586  0.502015  1
  W  W38  1  0.499944  -0.000091  0.499799  1
  W  W39  1  0.583333  0.124928  0.499762  1
  W  W40  1  0.666669  0.249974  0.499649  1
  W  W41  1  0.750038  0.375057  0.499527  1
  W  W42  1  0.833460  0.500175  0.499619  1
  W  W43  1  0.916963  0.625342  0.500575  1
  W  W44  1  0.666723  -0.000091  0.499799  1
  W  W45  1  0.750053  0.124923  0.499687  1
  W  W46  1  0.833375  0.249961  0.499529  1
  W  W47  1  0.916691  0.375073  0.499600  1
  W  W48  1  0.833555  -0.000139  0.500156  1
  W  W49  1  0.916737  0.124814  0.499593  1
  S  S50  1  0.165412  0.914482  0.391471  1
  S  S51  1  0.083333  0.542624  0.390379  1
  S  S52  1  0.165111  0.668703  0.391506  1
  S  S53  1  0.247172  0.791806  0.391457  1
  S  S54  1  0.332412  0.916189  0.390224  1
  S  S55  1  0.083333  0.291770  0.388785  1
  S  S56  1  0.166604  0.417030  0.389134  1
  S  S57  1  0.249614  0.542246  0.389354  1
  S  S58  1  0.332809  0.666914  0.389354  1
  S  S59  1  0.415929  0.791678  0.389126  1
  S  S60  1  0.499729  0.916570  0.389060  1
  S  S61  1  0.083333  0.041145  0.389417  1
  S  S62  1  0.166652  0.166506  0.388792  1
  S  S63  1  0.249992  0.291722  0.388768  1
  S  S64  1  0.333241  0.416812  0.388845  1
  S  S65  1  0.416484  0.541772  0.388726  1
  S  S66  1  0.499826  0.666746  0.388548  1
  S  S67  1  0.583333  0.791725  0.388625  1
  S  S68  1  0.666938  0.916570  0.389060  1
  S  S69  1  0.249629  0.041089  0.389299  1
  S  S70  1  0.333286  0.166513  0.388854  1
  S  S71  1  0.416674  0.291640  0.388855  1
  S  S72  1  0.499973  0.416662  0.388721  1
  S  S73  1  0.583333  0.541686  0.388505  1
  S  S74  1  0.666840  0.666746  0.388548  1
  S  S75  1  0.750738  0.791678  0.389126  1
  S  S76  1  0.834255  0.916189  0.390224  1
  S  S77  1  0.416425  0.041436  0.389164  1
  S  S78  1  0.499994  0.166569  0.388975  1
  S  S79  1  0.583333  0.291616  0.388869  1
  S  S80  1  0.666693  0.416661  0.388721  1
  S  S81  1  0.750183  0.541772  0.388726  1
  S  S82  1  0.833858  0.666914  0.389354  1
  S  S83  1  0.919495  0.791806  0.391457  1
  S  S84  1  0.001255  0.914482  0.391471  1
  S  S85  1  0.583333  0.041559  0.389058  1
  S  S86  1  0.666673  0.166569  0.388975  1
  S  S87  1  0.749993  0.291640  0.388855  1
  S  S88  1  0.833425  0.416812  0.388845  1
  S  S89  1  0.917053  0.542246  0.389355  1
  S  S90  1  0.001556  0.668703  0.391506  1
  S  S91  1  0.750242  0.041436  0.389164  1
  S  S92  1  0.833380  0.166513  0.388854  1
  S  S93  1  0.916675  0.291722  0.388768  1
  S  S94  1  0.000063  0.417029  0.389134  1
  S  S95  1  0.917038  0.041089  0.389299  1
  S  S96  1  0.000014  0.166506  0.388792  1
  S  S97  1  0.083333  0.791676  0.613637  1
  S  S98  1  0.166459  0.917024  0.613419  1
  S  S99  1  0.083333  0.541491  0.611400  1
  S  S100  1  0.167177  0.666685  0.613470  1
  S  S101  1  0.250308  0.791287  0.613386  1
  S  S102  1  0.333580  0.916716  0.611278  1
  S  S103  1  0.083333  0.291614  0.610247  1
  S  S104  1  0.166711  0.416618  0.610552  1
  S  S105  1  0.250167  0.541741  0.610834  1
  S  S106  1  0.333525  0.666635  0.610756  1
  S  S107  1  0.416793  0.791508  0.610612  1
  S  S108  1  0.500083  0.916557  0.610493  1
  S  S109  1  0.083333  0.041777  0.610819  1
  S  S110  1  0.166663  0.166659  0.610232  1
  S  S111  1  0.249967  0.291653  0.610251  1
  S  S112  1  0.333342  0.416736  0.610304  1
  S  S113  1  0.416727  0.541732  0.610191  1
  S  S114  1  0.500074  0.666701  0.610001  1
  S  S115  1  0.583333  0.791559  0.610077  1
  S  S116  1  0.666583  0.916557  0.610493  1
  S  S117  1  0.249911  0.041729  0.610775  1
  S  S118  1  0.333252  0.166643  0.610312  1
  S  S119  1  0.416620  0.291686  0.610302  1
  S  S120  1  0.499997  0.416764  0.610212  1
  S  S121  1  0.583333  0.541785  0.610016  1
  S  S122  1  0.666593  0.666701  0.610001  1
  S  S123  1  0.749874  0.791508  0.610612  1
  S  S124  1  0.833087  0.916716  0.611278  1
  S  S125  1  0.416673  0.041660  0.610577  1
  S  S126  1  0.499963  0.166640  0.610455  1
  S  S127  1  0.583333  0.291704  0.610383  1
  S  S128  1  0.666669  0.416764  0.610212  1
  S  S129  1  0.749939  0.541732  0.610191  1
  S  S130  1  0.833141  0.666635  0.610756  1
  S  S131  1  0.916358  0.791287  0.613386  1
  S  S132  1  0.000208  0.917024  0.613419  1
  S  S133  1  0.583333  0.041591  0.610523  1
  S  S134  1  0.666704  0.166640  0.610455  1
  S  S135  1  0.750046  0.291686  0.610302  1
  S  S136  1  0.833325  0.416736  0.610304  1
  S  S137  1  0.916500  0.541741  0.610834  1
  S  S138  1  -0.000510  0.666685  0.613470  1
  S  S139  1  0.749994  0.041660  0.610577  1
  S  S140  1  0.833415  0.166643  0.610312  1
  S  S141  1  0.916700  0.291653  0.610251  1
  S  S142  1  -0.000045  0.416618  0.610552  1
  S  S143  1  0.916756  0.041729  0.610775  1
  S  S144  1  0.000004  0.166659  0.610232  1
