# 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  0.791691  0.365984  1
  W  W2  1  0.000529  0.750285  0.503774  1
  W  W3  1  0.083333  0.874467  0.503764  1
  W  W4  1  0.000047  0.500335  0.500134  1
  W  W5  1  0.083333  0.625935  0.501763  1
  W  W6  1  0.166138  0.750285  0.503774  1
  W  W7  1  0.249134  0.874538  0.501711  1
  W  W8  1  0.000051  0.249962  0.499600  1
  W  W9  1  0.083333  0.375135  0.499852  1
  W  W10  1  0.166620  0.500335  0.500134  1
  W  W11  1  0.249656  0.625421  0.500344  1
  W  W12  1  0.332835  0.750094  0.500275  1
  W  W13  1  0.416437  0.874836  0.500007  1
  W  W14  1  0.000207  -0.000465  0.500323  1
  W  W15  1  0.083333  0.124793  0.499604  1
  W  W16  1  0.166616  0.249962  0.499600  1
  W  W17  1  0.249895  0.375116  0.499744  1
  W  W18  1  0.333142  0.500249  0.499647  1
  W  W19  1  0.416508  0.625168  0.499547  1
  W  W20  1  0.499850  0.750040  0.499432  1
  W  W21  1  0.583333  0.874910  0.499634  1
  W  W22  1  0.166459  -0.000465  0.500323  1
  W  W23  1  0.249858  0.124755  0.499628  1
  W  W24  1  0.333207  0.249947  0.499693  1
  W  W25  1  0.416562  0.375088  0.499746  1
  W  W26  1  0.499935  0.500147  0.499609  1
  W  W27  1  0.583333  0.625132  0.499389  1
  W  W28  1  0.666817  0.750040  0.499432  1
  W  W29  1  0.750230  0.874836  0.500007  1
  W  W30  1  0.333054  -0.000230  0.500093  1
  W  W31  1  0.416551  0.124840  0.499793  1
  W  W32  1  0.499940  0.249947  0.499845  1
  W  W33  1  0.583333  0.375069  0.499830  1
  W  W34  1  0.666732  0.500147  0.499609  1
  W  W35  1  0.750158  0.625168  0.499547  1
  W  W36  1  0.833831  0.750094  0.500275  1
  W  W37  1  0.917533  0.874538  0.501711  1
  W  W38  1  0.499907  -0.000175  0.499855  1
  W  W39  1  0.583333  0.124862  0.499831  1
  W  W40  1  0.666726  0.249947  0.499845  1
  W  W41  1  0.750105  0.375088  0.499746  1
  W  W42  1  0.833524  0.500249  0.499647  1
  W  W43  1  0.917011  0.625421  0.500344  1
  W  W44  1  0.666759  -0.000175  0.499855  1
  W  W45  1  0.750116  0.124840  0.499793  1
  W  W46  1  0.833459  0.249947  0.499692  1
  W  W47  1  0.916771  0.375116  0.499744  1
  W  W48  1  0.833613  -0.000230  0.500093  1
  W  W49  1  0.916809  0.124755  0.499628  1
  S  S50  1  0.165381  0.914455  0.391129  1
  S  S51  1  0.083333  0.542661  0.390103  1
  S  S52  1  0.165104  0.668762  0.391150  1
  S  S53  1  0.247164  0.791795  0.391125  1
  S  S54  1  0.332410  0.916156  0.390026  1
  S  S55  1  0.083333  0.291787  0.388940  1
  S  S56  1  0.166555  0.417017  0.389185  1
  S  S57  1  0.249603  0.542238  0.389220  1
  S  S58  1  0.332828  0.666947  0.389203  1
  S  S59  1  0.416007  0.791670  0.389069  1
  S  S60  1  0.499756  0.916517  0.389078  1
  S  S61  1  0.083333  0.041148  0.389228  1
  S  S62  1  0.166627  0.166519  0.388831  1
  S  S63  1  0.249928  0.291737  0.388935  1
  S  S64  1  0.333193  0.416816  0.388996  1
  S  S65  1  0.416504  0.541812  0.388833  1
  S  S66  1  0.499858  0.666760  0.388640  1
  S  S67  1  0.583333  0.791709  0.388706  1
  S  S68  1  0.666911  0.916517  0.389078  1
  S  S69  1  0.249640  0.041090  0.389199  1
  S  S70  1  0.333237  0.166501  0.388984  1
  S  S71  1  0.416606  0.291660  0.389065  1
  S  S72  1  0.499963  0.416718  0.389034  1
  S  S73  1  0.583333  0.541737  0.388793  1
  S  S74  1  0.666808  0.666760  0.388640  1
  S  S75  1  0.750660  0.791670  0.389069  1
  S  S76  1  0.834257  0.916156  0.390026  1
  S  S77  1  0.416410  0.041377  0.389201  1
  S  S78  1  0.499940  0.166535  0.389117  1
  S  S79  1  0.583333  0.291645  0.389167  1
  S  S80  1  0.666704  0.416718  0.389034  1
  S  S81  1  0.750163  0.541812  0.388833  1
  S  S82  1  0.833839  0.666947  0.389203  1
  S  S83  1  0.919503  0.791795  0.391125  1
  S  S84  1  0.001285  0.914455  0.391129  1
  S  S85  1  0.583333  0.041475  0.389137  1
  S  S86  1  0.666727  0.166534  0.389117  1
  S  S87  1  0.750061  0.291659  0.389065  1
  S  S88  1  0.833474  0.416816  0.388996  1
  S  S89  1  0.917064  0.542238  0.389220  1
  S  S90  1  0.001563  0.668762  0.391150  1
  S  S91  1  0.750256  0.041377  0.389201  1
  S  S92  1  0.833430  0.166501  0.388984  1
  S  S93  1  0.916738  0.291737  0.388935  1
  S  S94  1  0.000112  0.417017  0.389185  1
  S  S95  1  0.917027  0.041090  0.389199  1
  S  S96  1  0.000040  0.166519  0.388831  1
  S  S97  1  0.083333  0.791675  0.613421  1
  S  S98  1  0.166348  0.916917  0.613152  1
  S  S99  1  0.083333  0.541722  0.611254  1
  S  S100  1  0.167103  0.666828  0.613193  1
  S  S101  1  0.250148  0.791262  0.613128  1
  S  S102  1  0.333384  0.916585  0.611153  1
  S  S103  1  0.083333  0.291633  0.610409  1
  S  S104  1  0.166656  0.416774  0.610642  1
  S  S105  1  0.250038  0.541888  0.610730  1
  S  S106  1  0.333371  0.666727  0.610678  1
  S  S107  1  0.416661  0.791515  0.610566  1
  S  S108  1  0.500008  0.916478  0.610556  1
  S  S109  1  0.083333  0.041635  0.610716  1
  S  S110  1  0.166593  0.166566  0.610308  1
  S  S111  1  0.249881  0.291669  0.610407  1
  S  S112  1  0.333225  0.416846  0.610428  1
  S  S113  1  0.416580  0.541856  0.610309  1
  S  S114  1  0.499982  0.666746  0.610172  1
  S  S115  1  0.583333  0.791540  0.610205  1
  S  S116  1  0.666659  0.916478  0.610556  1
  S  S117  1  0.249802  0.041582  0.610698  1
  S  S118  1  0.333146  0.166551  0.610403  1
  S  S119  1  0.416522  0.291671  0.610468  1
  S  S120  1  0.499925  0.416813  0.610463  1
  S  S121  1  0.583333  0.541860  0.610270  1
  S  S122  1  0.666685  0.666746  0.610172  1
  S  S123  1  0.750005  0.791515  0.610566  1
  S  S124  1  0.833282  0.916585  0.611153  1
  S  S125  1  0.416570  0.041527  0.610628  1
  S  S126  1  0.499928  0.166544  0.610539  1
  S  S127  1  0.583333  0.291662  0.610552  1
  S  S128  1  0.666742  0.416813  0.610463  1
  S  S129  1  0.750087  0.541856  0.610309  1
  S  S130  1  0.833296  0.666727  0.610678  1
  S  S131  1  0.916519  0.791262  0.613128  1
  S  S132  1  0.000319  0.916917  0.613152  1
  S  S133  1  0.583333  0.041497  0.610565  1
  S  S134  1  0.666738  0.166544  0.610539  1
  S  S135  1  0.750145  0.291671  0.610468  1
  S  S136  1  0.833442  0.416846  0.610428  1
  S  S137  1  0.916629  0.541888  0.610730  1
  S  S138  1  -0.000436  0.666828  0.613193  1
  S  S139  1  0.750097  0.041527  0.610628  1
  S  S140  1  0.833521  0.166551  0.610403  1
  S  S141  1  0.916785  0.291668  0.610407  1
  S  S142  1  0.000011  0.416774  0.610642  1
  S  S143  1  0.916864  0.041582  0.610698  1
  S  S144  1  0.000074  0.166566  0.610308  1
