# 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  0.000019  0.737814  0.500000  1
  W  W2  1  0.082793  0.879813  0.500003  1
  W  W3  1  -0.000000  0.498246  0.499998  1
  W  W4  1  0.084508  0.622640  0.499999  1
  W  W5  1  0.170661  0.750356  0.500000  1
  W  W6  1  0.249713  0.875409  0.500005  1
  W  W7  1  -0.000000  0.249823  0.500002  1
  W  W8  1  0.083516  0.374226  0.499998  1
  W  W9  1  0.166914  0.499282  0.499997  1
  W  W10  1  0.249762  0.625021  0.499998  1
  W  W11  1  0.333255  0.751357  0.500002  1
  W  W12  1  0.416926  0.875540  0.500006  1
  W  W13  1  -0.000000  0.001409  0.500006  1
  W  W14  1  0.083635  0.125532  0.500003  1
  W  W15  1  0.167037  0.249891  0.499999  1
  W  W16  1  0.250375  0.374746  0.499996  1
  W  W17  1  0.333464  0.500051  0.499997  1
  W  W18  1  0.416707  0.625429  0.500000  1
  W  W19  1  0.499999  0.750535  0.500002  1
  W  W20  1  0.583074  0.875540  0.500007  1
  W  W21  1  0.167271  0.000038  0.500004  1
  W  W22  1  0.250331  0.125224  0.500001  1
  W  W23  1  0.333588  0.250151  0.499997  1
  W  W24  1  0.416749  0.375241  0.499996  1
  W  W25  1  0.500000  0.500424  0.499998  1
  W  W26  1  0.583292  0.625430  0.500000  1
  W  W27  1  0.666745  0.751358  0.500003  1
  W  W28  1  0.750287  0.875408  0.500006  1
  W  W29  1  0.333502  0.000659  0.500005  1
  W  W30  1  0.416847  0.125339  0.500001  1
  W  W31  1  0.500000  0.250303  0.499998  1
  W  W32  1  0.583252  0.375241  0.499997  1
  W  W33  1  0.666536  0.500051  0.499999  1
  W  W34  1  0.750237  0.625021  0.500000  1
  W  W35  1  0.829331  0.750352  0.500002  1
  W  W36  1  0.917209  0.879809  0.500003  1
  W  W37  1  0.500000  0.000465  0.500005  1
  W  W38  1  0.583153  0.125339  0.500002  1
  W  W39  1  0.666412  0.250150  0.500000  1
  W  W40  1  0.749625  0.374745  0.499998  1
  W  W41  1  0.833086  0.499281  0.499999  1
  W  W42  1  0.915485  0.622636  0.500000  1
  W  W43  1  0.666498  0.000659  0.500007  1
  W  W44  1  0.749669  0.125224  0.500004  1
  W  W45  1  0.832962  0.249891  0.500002  1
  W  W46  1  0.916484  0.374226  0.499999  1
  W  W47  1  0.832730  0.000037  0.500006  1
  W  W48  1  0.916365  0.125532  0.500005  1
  S  S49  1  0.078803  0.789954  0.396858  1
  S  S50  1  0.166954  0.917142  0.387823  1
  S  S51  1  0.083445  0.539957  0.389275  1
  S  S52  1  0.166634  0.666849  0.389780  1
  S  S53  1  0.250700  0.792889  0.387672  1
  S  S54  1  0.333393  0.917245  0.389622  1
  S  S55  1  0.083541  0.291182  0.389201  1
  S  S56  1  0.166907  0.416054  0.389311  1
  S  S57  1  0.250087  0.541621  0.389321  1
  S  S58  1  0.333290  0.667297  0.389774  1
  S  S59  1  0.416825  0.792298  0.389238  1
  S  S60  1  0.500000  0.917222  0.389118  1
  S  S61  1  0.083866  0.042515  0.389339  1
  S  S62  1  0.167063  0.166806  0.389185  1
  S  S63  1  0.250305  0.291577  0.389195  1
  S  S64  1  0.333460  0.416771  0.389269  1
  S  S65  1  0.416604  0.542078  0.389366  1
  S  S66  1  0.499999  0.667133  0.389346  1
  S  S67  1  0.583175  0.792298  0.389238  1
  S  S68  1  0.666607  0.917245  0.389622  1
  S  S69  1  0.250170  0.041980  0.389176  1
  S  S70  1  0.333598  0.166888  0.389225  1
  S  S71  1  0.416775  0.291959  0.389232  1
  S  S72  1  0.500000  0.417059  0.389322  1
  S  S73  1  0.583396  0.542078  0.389366  1
  S  S74  1  0.666708  0.667298  0.389774  1
  S  S75  1  0.749299  0.792889  0.387669  1
  S  S76  1  0.833047  0.917139  0.387825  1
  S  S77  1  0.416788  0.042098  0.389181  1
  S  S78  1  0.500000  0.167031  0.389181  1
  S  S79  1  0.583225  0.291958  0.389231  1
  S  S80  1  0.666540  0.416770  0.389267  1
  S  S81  1  0.749912  0.541621  0.389320  1
  S  S82  1  0.833364  0.666847  0.389780  1
  S  S83  1  0.921207  0.789944  0.396868  1
  S  S84  1  -0.000001  0.919196  0.388563  1
  S  S85  1  0.583212  0.042098  0.389181  1
  S  S86  1  0.666402  0.166888  0.389224  1
  S  S87  1  0.749694  0.291576  0.389194  1
  S  S88  1  0.833092  0.416053  0.389309  1
  S  S89  1  0.916555  0.539956  0.389273  1
  S  S90  1  -0.000001  0.659580  0.384945  1
  S  S91  1  0.749830  0.041979  0.389176  1
  S  S92  1  0.832937  0.166806  0.389185  1
  S  S93  1  0.916459  0.291182  0.389201  1
  S  S94  1  -0.000000  0.415309  0.389044  1
  S  S95  1  0.916133  0.042515  0.389339  1
  S  S96  1  -0.000000  0.166735  0.389244  1
  S  S97  1  0.078802  0.789955  0.603140  1
  S  S98  1  0.166954  0.917142  0.612172  1
  S  S99  1  0.083445  0.539956  0.610725  1
  S  S100  1  0.166634  0.666850  0.610218  1
  S  S101  1  0.250700  0.792889  0.612324  1
  S  S102  1  0.333392  0.917245  0.610374  1
  S  S103  1  0.083540  0.291182  0.610799  1
  S  S104  1  0.166907  0.416054  0.610693  1
  S  S105  1  0.250086  0.541622  0.610683  1
  S  S106  1  0.333291  0.667298  0.610226  1
  S  S107  1  0.416825  0.792299  0.610757  1
  S  S108  1  0.500000  0.917223  0.610875  1
  S  S109  1  0.083866  0.042516  0.610655  1
  S  S110  1  0.167063  0.166805  0.610812  1
  S  S111  1  0.250306  0.291576  0.610809  1
  S  S112  1  0.333459  0.416770  0.610738  1
  S  S113  1  0.416605  0.542079  0.610639  1
  S  S114  1  0.500000  0.667134  0.610653  1
  S  S115  1  0.583175  0.792299  0.610757  1
  S  S116  1  0.666608  0.917245  0.610373  1
  S  S117  1  0.250170  0.041980  0.610819  1
  S  S118  1  0.333598  0.166888  0.610775  1
  S  S119  1  0.416775  0.291958  0.610773  1
  S  S120  1  0.500000  0.417059  0.610683  1
  S  S121  1  0.583395  0.542079  0.610638  1
  S  S122  1  0.666708  0.667298  0.610225  1
  S  S123  1  0.749298  0.792889  0.612328  1
  S  S124  1  0.833048  0.917140  0.612170  1
  S  S125  1  0.416788  0.042098  0.610814  1
  S  S126  1  0.500000  0.167031  0.610819  1
  S  S127  1  0.583225  0.291958  0.610772  1
  S  S128  1  0.666541  0.416770  0.610737  1
  S  S129  1  0.749913  0.541621  0.610682  1
  S  S130  1  0.833364  0.666847  0.610218  1
  S  S131  1  0.921207  0.789944  0.603130  1
  S  S132  1  -0.000001  0.919196  0.611432  1
  S  S133  1  0.583212  0.042098  0.610813  1
  S  S134  1  0.666402  0.166887  0.610774  1
  S  S135  1  0.749694  0.291576  0.610807  1
  S  S136  1  0.833092  0.416053  0.610692  1
  S  S137  1  0.916555  0.539955  0.610726  1
  S  S138  1  -0.000002  0.659580  0.615055  1
  S  S139  1  0.749830  0.041979  0.610819  1
  S  S140  1  0.832937  0.166805  0.610812  1
  S  S141  1  0.916459  0.291182  0.610798  1
  S  S142  1  -0.000000  0.415309  0.610957  1
  S  S143  1  0.916133  0.042515  0.610656  1
  S  S144  1  0.000000  0.166735  0.610754  1
