# 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  -0.000001  0.736492  0.500001  1
  W  W2  1  0.081354  0.880764  0.500000  1
  W  W3  1  0.000001  0.498188  0.500004  1
  W  W4  1  0.082756  0.622035  0.500002  1
  W  W5  1  0.165396  0.750604  0.500001  1
  W  W6  1  0.248709  0.875298  0.500000  1
  W  W7  1  -0.000000  0.250452  0.500003  1
  W  W8  1  0.083605  0.374635  0.500004  1
  W  W9  1  0.167503  0.499134  0.500004  1
  W  W10  1  0.249352  0.624832  0.500003  1
  W  W11  1  0.332155  0.750022  0.500001  1
  W  W12  1  0.416376  0.874899  0.499999  1
  W  W13  1  0.000001  0.002998  0.500001  1
  W  W14  1  0.083675  0.126370  0.500002  1
  W  W15  1  0.167122  0.250382  0.500003  1
  W  W16  1  0.250550  0.374829  0.500004  1
  W  W17  1  0.333466  0.500078  0.500003  1
  W  W18  1  0.416530  0.625149  0.500002  1
  W  W19  1  0.500001  0.749901  0.500000  1
  W  W20  1  0.583625  0.874898  0.499998  1
  W  W21  1  0.166956  0.000646  0.500000  1
  W  W22  1  0.250296  0.125398  0.500001  1
  W  W23  1  0.333646  0.250091  0.500001  1
  W  W24  1  0.416860  0.375104  0.500002  1
  W  W25  1  0.500000  0.500122  0.500002  1
  W  W26  1  0.583471  0.625149  0.500001  1
  W  W27  1  0.667845  0.750022  0.500000  1
  W  W28  1  0.751291  0.875298  0.499999  1
  W  W29  1  0.333133  0.000197  0.499999  1
  W  W30  1  0.416793  0.125016  0.499999  1
  W  W31  1  0.499999  0.250050  0.500000  1
  W  W32  1  0.583139  0.375104  0.500001  1
  W  W33  1  0.666534  0.500078  0.500001  1
  W  W34  1  0.750648  0.624832  0.500001  1
  W  W35  1  0.834604  0.750604  0.500000  1
  W  W36  1  0.918647  0.880764  0.500000  1
  W  W37  1  0.500000  -0.000156  0.499998  1
  W  W38  1  0.583207  0.125015  0.499999  1
  W  W39  1  0.666354  0.250091  0.500000  1
  W  W40  1  0.749449  0.374829  0.500002  1
  W  W41  1  0.832496  0.499133  0.500003  1
  W  W42  1  0.917243  0.622034  0.500002  1
  W  W43  1  0.666868  0.000197  0.499999  1
  W  W44  1  0.749704  0.125398  0.500000  1
  W  W45  1  0.832877  0.250381  0.500002  1
  W  W46  1  0.916394  0.374635  0.500003  1
  W  W47  1  0.833044  0.000646  0.500000  1
  W  W48  1  0.916326  0.126369  0.500001  1
  S  S49  1  0.077024  0.791869  0.395452  1
  S  S50  1  0.166312  0.917558  0.387884  1
  S  S51  1  0.083851  0.539222  0.389023  1
  S  S52  1  0.165640  0.666814  0.389633  1
  S  S53  1  0.248337  0.791976  0.389225  1
  S  S54  1  0.332808  0.916642  0.389570  1
  S  S55  1  0.083601  0.291647  0.389104  1
  S  S56  1  0.167215  0.416015  0.389116  1
  S  S57  1  0.250209  0.541588  0.389055  1
  S  S58  1  0.332781  0.666700  0.389419  1
  S  S59  1  0.416112  0.791515  0.389489  1
  S  S60  1  0.500000  0.916444  0.389338  1
  S  S61  1  0.084037  0.043567  0.389147  1
  S  S62  1  0.167198  0.167339  0.389086  1
  S  S63  1  0.250495  0.291703  0.389059  1
  S  S64  1  0.333665  0.416732  0.389172  1
  S  S65  1  0.416722  0.541834  0.389229  1
  S  S66  1  0.500001  0.666747  0.389222  1
  S  S67  1  0.583888  0.791515  0.389489  1
  S  S68  1  0.667192  0.916641  0.389570  1
  S  S69  1  0.250131  0.042117  0.389132  1
  S  S70  1  0.333644  0.166793  0.389168  1
  S  S71  1  0.416836  0.291761  0.389167  1
  S  S72  1  0.500000  0.416810  0.389132  1
  S  S73  1  0.583279  0.541834  0.389230  1
  S  S74  1  0.667219  0.666700  0.389420  1
  S  S75  1  0.751662  0.791976  0.389226  1
  S  S76  1  0.833689  0.917558  0.387884  1
  S  S77  1  0.416672  0.041592  0.389282  1
  S  S78  1  0.500000  0.166694  0.389181  1
  S  S79  1  0.583163  0.291761  0.389167  1
  S  S80  1  0.666334  0.416733  0.389174  1
  S  S81  1  0.749791  0.541588  0.389057  1
  S  S82  1  0.834359  0.666814  0.389634  1
  S  S83  1  0.922977  0.791868  0.395454  1
  S  S84  1  0.000000  0.921396  0.387880  1
  S  S85  1  0.583328  0.041592  0.389282  1
  S  S86  1  0.666355  0.166793  0.389169  1
  S  S87  1  0.749504  0.291703  0.389061  1
  S  S88  1  0.832785  0.416015  0.389117  1
  S  S89  1  0.916150  0.539221  0.389025  1
  S  S90  1  -0.000000  0.659434  0.385915  1
  S  S91  1  0.749870  0.042117  0.389131  1
  S  S92  1  0.832802  0.167339  0.389086  1
  S  S93  1  0.916398  0.291647  0.389104  1
  S  S94  1  -0.000000  0.415493  0.388875  1
  S  S95  1  0.915964  0.043567  0.389146  1
  S  S96  1  0.000000  0.167530  0.389087  1
  S  S97  1  0.077024  0.791869  0.604548  1
  S  S98  1  0.166312  0.917558  0.612116  1
  S  S99  1  0.083850  0.539221  0.610973  1
  S  S100  1  0.165640  0.666813  0.610364  1
  S  S101  1  0.248337  0.791976  0.610775  1
  S  S102  1  0.332808  0.916642  0.610431  1
  S  S103  1  0.083601  0.291647  0.610893  1
  S  S104  1  0.167215  0.416015  0.610879  1
  S  S105  1  0.250209  0.541588  0.610940  1
  S  S106  1  0.332781  0.666700  0.610578  1
  S  S107  1  0.416112  0.791515  0.610511  1
  S  S108  1  0.500000  0.916444  0.610663  1
  S  S109  1  0.084037  0.043567  0.610853  1
  S  S110  1  0.167198  0.167340  0.610913  1
  S  S111  1  0.250495  0.291704  0.610939  1
  S  S112  1  0.333665  0.416732  0.610824  1
  S  S113  1  0.416721  0.541834  0.610769  1
  S  S114  1  0.500000  0.666746  0.610777  1
  S  S115  1  0.583888  0.791515  0.610512  1
  S  S116  1  0.667192  0.916641  0.610431  1
  S  S117  1  0.250130  0.042117  0.610869  1
  S  S118  1  0.333644  0.166794  0.610832  1
  S  S119  1  0.416836  0.291761  0.610832  1
  S  S120  1  0.500000  0.416810  0.610866  1
  S  S121  1  0.583279  0.541834  0.610769  1
  S  S122  1  0.667219  0.666700  0.610580  1
  S  S123  1  0.751662  0.791975  0.610775  1
  S  S124  1  0.833689  0.917558  0.612116  1
  S  S125  1  0.416672  0.041592  0.610719  1
  S  S126  1  0.500000  0.166695  0.610819  1
  S  S127  1  0.583163  0.291761  0.610833  1
  S  S128  1  0.666335  0.416733  0.610825  1
  S  S129  1  0.749791  0.541588  0.610942  1
  S  S130  1  0.834359  0.666813  0.610365  1
  S  S131  1  0.922977  0.791868  0.604546  1
  S  S132  1  0.000000  0.921396  0.612121  1
  S  S133  1  0.583328  0.041592  0.610719  1
  S  S134  1  0.666355  0.166793  0.610831  1
  S  S135  1  0.749504  0.291704  0.610939  1
  S  S136  1  0.832785  0.416015  0.610881  1
  S  S137  1  0.916150  0.539221  0.610972  1
  S  S138  1  -0.000000  0.659433  0.614083  1
  S  S139  1  0.749870  0.042117  0.610869  1
  S  S140  1  0.832802  0.167339  0.610913  1
  S  S141  1  0.916398  0.291647  0.610893  1
  S  S142  1  0.000000  0.415493  0.611120  1
  S  S143  1  0.915964  0.043567  0.610853  1
  S  S144  1  0.000000  0.167530  0.610912  1
