# generated using pymatgen
data_PdW47S96
_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   PdW47S96
_chemical_formula_sum   'Pd1 W47 S96'
_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  -0.000000  0.750049  0.500000  1
  W  W2  1  0.085736  0.876766  0.500000  1
  W  W3  1  0.000000  0.498487  0.500000  1
  W  W4  1  0.083901  0.622306  0.500000  1
  W  W5  1  0.169590  0.750938  0.500000  1
  W  W6  1  0.251392  0.875774  0.500000  1
  W  W7  1  -0.000000  0.249623  0.500000  1
  W  W8  1  0.083470  0.374214  0.500000  1
  W  W9  1  0.166851  0.499059  0.500000  1
  W  W10  1  0.250007  0.625007  0.500000  1
  W  W11  1  0.334193  0.750370  0.500000  1
  W  W12  1  0.417152  0.875390  0.500000  1
  W  W13  1  0.000000  -0.000026  0.500000  1
  W  W14  1  0.083415  0.124922  0.500000  1
  W  W15  1  0.166783  0.249716  0.500000  1
  W  W16  1  0.250215  0.374597  0.500000  1
  W  W17  1  0.333372  0.499921  0.500000  1
  W  W18  1  0.416720  0.625054  0.500000  1
  W  W19  1  0.500000  0.750130  0.500000  1
  W  W20  1  0.582848  0.875390  0.500000  1
  W  W21  1  0.167491  0.000576  0.500000  1
  W  W22  1  0.250300  0.125278  0.500000  1
  W  W23  1  0.333478  0.249996  0.500000  1
  W  W24  1  0.416706  0.374999  0.500000  1
  W  W25  1  0.500000  0.500019  0.500000  1
  W  W26  1  0.583280  0.625054  0.500000  1
  W  W27  1  0.665807  0.750370  0.500000  1
  W  W28  1  0.748608  0.875774  0.500000  1
  W  W29  1  0.333900  0.000517  0.500000  1
  W  W30  1  0.416831  0.125257  0.500000  1
  W  W31  1  0.500000  0.250103  0.500000  1
  W  W32  1  0.583294  0.374999  0.500000  1
  W  W33  1  0.666628  0.499921  0.500000  1
  W  W34  1  0.749993  0.625007  0.500000  1
  W  W35  1  0.830410  0.750938  0.500000  1
  W  W36  1  0.914264  0.876766  0.500000  1
  W  W37  1  0.500000  0.000359  0.500000  1
  W  W38  1  0.583169  0.125257  0.500000  1
  W  W39  1  0.666522  0.249996  0.500000  1
  W  W40  1  0.749785  0.374597  0.500000  1
  W  W41  1  0.833149  0.499059  0.500000  1
  W  W42  1  0.916099  0.622306  0.500000  1
  W  W43  1  0.666100  0.000517  0.500000  1
  W  W44  1  0.749700  0.125278  0.500000  1
  W  W45  1  0.833217  0.249716  0.500000  1
  W  W46  1  0.916530  0.374214  0.500000  1
  W  W47  1  0.832509  0.000576  0.500000  1
  W  W48  1  0.916585  0.124922  0.500000  1
  S  S49  1  0.088253  0.794145  0.387795  1
  S  S50  1  0.168411  0.917737  0.388769  1
  S  S51  1  0.083509  0.539792  0.388813  1
  S  S52  1  0.166281  0.666867  0.390192  1
  S  S53  1  0.251858  0.792499  0.388773  1
  S  S54  1  0.334292  0.917308  0.389059  1
  S  S55  1  0.083401  0.291127  0.389158  1
  S  S56  1  0.166874  0.415942  0.389212  1
  S  S57  1  0.250007  0.541553  0.389341  1
  S  S58  1  0.333416  0.666749  0.389325  1
  S  S59  1  0.417137  0.791968  0.389125  1
  S  S60  1  0.500000  0.917091  0.389027  1
  S  S61  1  0.083444  0.041648  0.389303  1
  S  S62  1  0.166734  0.166553  0.389205  1
  S  S63  1  0.250103  0.291400  0.389192  1
  S  S64  1  0.333389  0.416601  0.389271  1
  S  S65  1  0.416673  0.541689  0.389302  1
  S  S66  1  0.500000  0.666701  0.389252  1
  S  S67  1  0.582863  0.791968  0.389125  1
  S  S68  1  0.665708  0.917308  0.389059  1
  S  S69  1  0.250557  0.042148  0.389158  1
  S  S70  1  0.333541  0.166829  0.389158  1
  S  S71  1  0.416716  0.291731  0.389234  1
  S  S72  1  0.500000  0.416703  0.389268  1
  S  S73  1  0.583327  0.541689  0.389302  1
  S  S74  1  0.666584  0.666749  0.389325  1
  S  S75  1  0.748142  0.792499  0.388773  1
  S  S76  1  0.831589  0.917737  0.388769  1
  S  S77  1  0.416945  0.042063  0.389085  1
  S  S78  1  0.500000  0.166872  0.389160  1
  S  S79  1  0.583284  0.291731  0.389234  1
  S  S80  1  0.666611  0.416601  0.389271  1
  S  S81  1  0.749993  0.541553  0.389341  1
  S  S82  1  0.833719  0.666867  0.390192  1
  S  S83  1  0.911747  0.794145  0.387795  1
  S  S84  1  -0.000000  0.916259  0.390188  1
  S  S85  1  0.583055  0.042063  0.389085  1
  S  S86  1  0.666459  0.166829  0.389158  1
  S  S87  1  0.749897  0.291400  0.389192  1
  S  S88  1  0.833126  0.415942  0.389212  1
  S  S89  1  0.916491  0.539792  0.388813  1
  S  S90  1  0.000000  0.661745  0.387855  1
  S  S91  1  0.749443  0.042148  0.389158  1
  S  S92  1  0.833267  0.166553  0.389205  1
  S  S93  1  0.916599  0.291127  0.389158  1
  S  S94  1  -0.000000  0.415477  0.389134  1
  S  S95  1  0.916556  0.041648  0.389303  1
  S  S96  1  -0.000000  0.166438  0.389236  1
  S  S97  1  0.088253  0.794145  0.612205  1
  S  S98  1  0.168411  0.917737  0.611231  1
  S  S99  1  0.083509  0.539792  0.611187  1
  S  S100  1  0.166281  0.666867  0.609808  1
  S  S101  1  0.251858  0.792499  0.611227  1
  S  S102  1  0.334292  0.917308  0.610941  1
  S  S103  1  0.083401  0.291127  0.610842  1
  S  S104  1  0.166874  0.415942  0.610788  1
  S  S105  1  0.250007  0.541553  0.610659  1
  S  S106  1  0.333416  0.666749  0.610675  1
  S  S107  1  0.417137  0.791968  0.610875  1
  S  S108  1  0.500000  0.917091  0.610973  1
  S  S109  1  0.083444  0.041648  0.610697  1
  S  S110  1  0.166734  0.166553  0.610795  1
  S  S111  1  0.250103  0.291400  0.610808  1
  S  S112  1  0.333389  0.416601  0.610729  1
  S  S113  1  0.416673  0.541689  0.610698  1
  S  S114  1  0.500000  0.666701  0.610748  1
  S  S115  1  0.582863  0.791968  0.610875  1
  S  S116  1  0.665708  0.917308  0.610941  1
  S  S117  1  0.250557  0.042148  0.610842  1
  S  S118  1  0.333541  0.166829  0.610842  1
  S  S119  1  0.416716  0.291731  0.610766  1
  S  S120  1  0.500000  0.416703  0.610732  1
  S  S121  1  0.583327  0.541689  0.610698  1
  S  S122  1  0.666584  0.666749  0.610675  1
  S  S123  1  0.748142  0.792499  0.611227  1
  S  S124  1  0.831589  0.917737  0.611231  1
  S  S125  1  0.416945  0.042063  0.610915  1
  S  S126  1  0.500000  0.166872  0.610840  1
  S  S127  1  0.583284  0.291731  0.610766  1
  S  S128  1  0.666611  0.416601  0.610729  1
  S  S129  1  0.749993  0.541553  0.610659  1
  S  S130  1  0.833719  0.666867  0.609808  1
  S  S131  1  0.911747  0.794145  0.612205  1
  S  S132  1  0.000000  0.916259  0.609812  1
  S  S133  1  0.583055  0.042063  0.610915  1
  S  S134  1  0.666459  0.166829  0.610842  1
  S  S135  1  0.749897  0.291400  0.610808  1
  S  S136  1  0.833126  0.415942  0.610788  1
  S  S137  1  0.916491  0.539792  0.611187  1
  S  S138  1  -0.000000  0.661745  0.612145  1
  S  S139  1  0.749443  0.042148  0.610842  1
  S  S140  1  0.833267  0.166553  0.610795  1
  S  S141  1  0.916599  0.291127  0.610842  1
  S  S142  1  0.000000  0.415477  0.610866  1
  S  S143  1  0.916556  0.041648  0.610697  1
  S  S144  1  0.000000  0.166438  0.610764  1
