# generated using pymatgen
data_IrW47S96
_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   IrW47S96
_chemical_formula_sum   'Ir1 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
  Ir  Ir1  1  0.000005  0.739053  0.500013  1
  W  W2  1  0.086051  0.879601  0.499997  1
  W  W3  1  -0.000000  0.498287  0.500003  1
  W  W4  1  0.085482  0.621937  0.500003  1
  W  W5  1  0.170011  0.749245  0.500001  1
  W  W6  1  0.249992  0.876192  0.499999  1
  W  W7  1  -0.000000  0.249412  0.500003  1
  W  W8  1  0.083587  0.374047  0.500003  1
  W  W9  1  0.166421  0.499142  0.500001  1
  W  W10  1  0.249898  0.625345  0.500001  1
  W  W11  1  0.332674  0.750990  0.499999  1
  W  W12  1  0.417061  0.875807  0.499999  1
  W  W13  1  -0.000000  0.000943  0.499999  1
  W  W14  1  0.083559  0.125236  0.500000  1
  W  W15  1  0.166894  0.249695  0.500001  1
  W  W16  1  0.250342  0.374824  0.500001  1
  W  W17  1  0.333456  0.499904  0.500001  1
  W  W18  1  0.416468  0.625503  0.500000  1
  W  W19  1  0.500000  0.750772  0.499999  1
  W  W20  1  0.582939  0.875807  0.499999  1
  W  W21  1  0.167926  -0.000204  0.499999  1
  W  W22  1  0.250626  0.125428  0.499999  1
  W  W23  1  0.333445  0.250044  0.499999  1
  W  W24  1  0.416596  0.375394  0.500001  1
  W  W25  1  0.500000  0.500392  0.500000  1
  W  W26  1  0.583532  0.625503  0.500001  1
  W  W27  1  0.667326  0.750991  0.499999  1
  W  W28  1  0.750008  0.876191  0.499999  1
  W  W29  1  0.333856  0.000801  0.499998  1
  W  W30  1  0.416758  0.125550  0.499999  1
  W  W31  1  0.500000  0.250538  0.499999  1
  W  W32  1  0.583404  0.375394  0.500002  1
  W  W33  1  0.666543  0.499904  0.500002  1
  W  W34  1  0.750102  0.625345  0.500002  1
  W  W35  1  0.829987  0.749244  0.500001  1
  W  W36  1  0.913949  0.879600  0.499998  1
  W  W37  1  0.500000  0.000481  0.499999  1
  W  W38  1  0.583241  0.125550  0.499999  1
  W  W39  1  0.666555  0.250044  0.500002  1
  W  W40  1  0.749658  0.374825  0.500004  1
  W  W41  1  0.833578  0.499142  0.500003  1
  W  W42  1  0.914517  0.621935  0.500003  1
  W  W43  1  0.666144  0.000801  0.499999  1
  W  W44  1  0.749374  0.125428  0.500001  1
  W  W45  1  0.833105  0.249694  0.500003  1
  W  W46  1  0.916413  0.374047  0.500004  1
  W  W47  1  0.832074  -0.000204  0.500000  1
  W  W48  1  0.916441  0.125236  0.500001  1
  S  S49  1  0.079799  0.791273  0.395965  1
  S  S50  1  0.168234  0.917548  0.387074  1
  S  S51  1  0.083266  0.539767  0.388676  1
  S  S52  1  0.166779  0.666503  0.389540  1
  S  S53  1  0.250103  0.792874  0.388313  1
  S  S54  1  0.333841  0.917375  0.389540  1
  S  S55  1  0.083431  0.290980  0.389267  1
  S  S56  1  0.166792  0.415997  0.389325  1
  S  S57  1  0.250100  0.541696  0.389527  1
  S  S58  1  0.333294  0.667218  0.389453  1
  S  S59  1  0.416458  0.792279  0.389546  1
  S  S60  1  0.500000  0.917331  0.389152  1
  S  S61  1  0.083942  0.042007  0.389525  1
  S  S62  1  0.166997  0.166516  0.389386  1
  S  S63  1  0.250081  0.291586  0.389382  1
  S  S64  1  0.333347  0.416775  0.389314  1
  S  S65  1  0.416558  0.542106  0.389517  1
  S  S66  1  0.500000  0.667256  0.389719  1
  S  S67  1  0.583541  0.792279  0.389546  1
  S  S68  1  0.666159  0.917375  0.389539  1
  S  S69  1  0.250584  0.042214  0.389334  1
  S  S70  1  0.333666  0.167032  0.389152  1
  S  S71  1  0.416663  0.292050  0.389419  1
  S  S72  1  0.500000  0.417049  0.389460  1
  S  S73  1  0.583441  0.542106  0.389516  1
  S  S74  1  0.666706  0.667218  0.389452  1
  S  S75  1  0.749897  0.792874  0.388312  1
  S  S76  1  0.831767  0.917547  0.387074  1
  S  S77  1  0.416966  0.042333  0.389215  1
  S  S78  1  0.500000  0.167255  0.389425  1
  S  S79  1  0.583337  0.292050  0.389419  1
  S  S80  1  0.666653  0.416775  0.389312  1
  S  S81  1  0.749900  0.541695  0.389526  1
  S  S82  1  0.833221  0.666503  0.389540  1
  S  S83  1  0.920202  0.791271  0.395967  1
  S  S84  1  0.000000  0.917717  0.390619  1
  S  S85  1  0.583034  0.042333  0.389214  1
  S  S86  1  0.666334  0.167032  0.389151  1
  S  S87  1  0.749920  0.291586  0.389380  1
  S  S88  1  0.833207  0.415997  0.389324  1
  S  S89  1  0.916734  0.539766  0.388675  1
  S  S90  1  -0.000001  0.660233  0.386214  1
  S  S91  1  0.749417  0.042214  0.389332  1
  S  S92  1  0.833003  0.166515  0.389385  1
  S  S93  1  0.916569  0.290980  0.389267  1
  S  S94  1  0.000000  0.415183  0.389344  1
  S  S95  1  0.916058  0.042007  0.389525  1
  S  S96  1  0.000000  0.166326  0.389332  1
  S  S97  1  0.079796  0.791268  0.604029  1
  S  S98  1  0.168233  0.917548  0.612927  1
  S  S99  1  0.083266  0.539766  0.611321  1
  S  S100  1  0.166779  0.666503  0.610460  1
  S  S101  1  0.250104  0.792874  0.611687  1
  S  S102  1  0.333841  0.917375  0.610461  1
  S  S103  1  0.083430  0.290981  0.610730  1
  S  S104  1  0.166792  0.415997  0.610674  1
  S  S105  1  0.250100  0.541696  0.610473  1
  S  S106  1  0.333293  0.667218  0.610547  1
  S  S107  1  0.416459  0.792279  0.610454  1
  S  S108  1  0.500000  0.917331  0.610848  1
  S  S109  1  0.083942  0.042007  0.610476  1
  S  S110  1  0.166997  0.166516  0.610617  1
  S  S111  1  0.250080  0.291587  0.610618  1
  S  S112  1  0.333346  0.416775  0.610685  1
  S  S113  1  0.416559  0.542104  0.610483  1
  S  S114  1  0.500000  0.667256  0.610280  1
  S  S115  1  0.583541  0.792279  0.610454  1
  S  S116  1  0.666159  0.917375  0.610461  1
  S  S117  1  0.250583  0.042214  0.610668  1
  S  S118  1  0.333667  0.167031  0.610850  1
  S  S119  1  0.416663  0.292050  0.610582  1
  S  S120  1  0.500000  0.417049  0.610542  1
  S  S121  1  0.583441  0.542104  0.610483  1
  S  S122  1  0.666706  0.667219  0.610546  1
  S  S123  1  0.749895  0.792874  0.611687  1
  S  S124  1  0.831767  0.917547  0.612926  1
  S  S125  1  0.416966  0.042333  0.610786  1
  S  S126  1  0.500000  0.167255  0.610577  1
  S  S127  1  0.583338  0.292050  0.610581  1
  S  S128  1  0.666654  0.416775  0.610684  1
  S  S129  1  0.749900  0.541696  0.610472  1
  S  S130  1  0.833221  0.666503  0.610460  1
  S  S131  1  0.920206  0.791266  0.604026  1
  S  S132  1  -0.000000  0.917716  0.609380  1
  S  S133  1  0.583034  0.042333  0.610785  1
  S  S134  1  0.666334  0.167031  0.610849  1
  S  S135  1  0.749920  0.291587  0.610616  1
  S  S136  1  0.833208  0.415996  0.610670  1
  S  S137  1  0.916734  0.539765  0.611322  1
  S  S138  1  -0.000001  0.660230  0.613785  1
  S  S139  1  0.749417  0.042214  0.610667  1
  S  S140  1  0.833003  0.166516  0.610615  1
  S  S141  1  0.916569  0.290980  0.610730  1
  S  S142  1  -0.000000  0.415182  0.610651  1
  S  S143  1  0.916058  0.042007  0.610476  1
  S  S144  1  -0.000000  0.166325  0.610668  1
