# 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  0.029637  0.735188  0.520234  1
  W  W2  1  0.086054  0.882262  0.502257  1
  W  W3  1  0.999402  0.498203  0.502373  1
  W  W4  1  0.081448  0.620445  0.507084  1
  W  W5  1  0.170321  0.753695  0.506945  1
  W  W6  1  0.251470  0.876361  0.501797  1
  W  W7  1  0.999698  0.249384  0.499608  1
  W  W8  1  0.083118  0.374093  0.500426  1
  W  W9  1  0.166069  0.498882  0.501536  1
  W  W10  1  0.249125  0.625593  0.502650  1
  W  W11  1  0.334196  0.751237  0.501456  1
  W  W12  1  0.417327  0.875967  0.500368  1
  W  W13  1  0.999246  0.000160  0.497900  1
  W  W14  1  0.083486  0.125049  0.498872  1
  W  W15  1  0.166709  0.249591  0.499300  1
  W  W16  1  0.250142  0.374831  0.499747  1
  W  W17  1  0.332760  0.500154  0.500240  1
  W  W18  1  0.416228  0.625771  0.500236  1
  W  W19  1  0.500044  0.750648  0.499770  1
  W  W20  1  0.583059  0.875678  0.499221  1
  W  W21  1  0.168308  0.000354  0.499350  1
  W  W22  1  0.250422  0.125694  0.499002  1
  W  W23  1  0.333339  0.250373  0.499309  1
  W  W24  1  0.416085  0.375402  0.499619  1
  W  W25  1  0.499469  0.500483  0.499724  1
  W  W26  1  0.582459  0.625440  0.499240  1
  W  W27  1  0.665934  0.750983  0.498082  1
  W  W28  1  0.749239  0.875353  0.495845  1
  W  W29  1  0.333872  0.001010  0.499789  1
  W  W30  1  0.417139  0.125853  0.499566  1
  W  W31  1  0.499850  0.250101  0.499825  1
  W  W32  1  0.583237  0.375195  0.499934  1
  W  W33  1  0.666062  0.499823  0.499762  1
  W  W34  1  0.748967  0.625301  0.498594  1
  W  W35  1  0.831295  0.749432  0.490683  1
  W  W36  1  0.916174  0.876512  0.490396  1
  W  W37  1  0.500058  0.000656  0.499896  1
  W  W38  1  0.582873  0.125444  0.500058  1
  W  W39  1  0.666241  0.249954  0.500172  1
  W  W40  1  0.749278  0.374279  0.500138  1
  W  W41  1  0.833534  0.498480  0.500413  1
  W  W42  1  0.910486  0.619264  0.502891  1
  W  W43  1  0.666219  0.000346  0.499276  1
  W  W44  1  0.749592  0.124956  0.499817  1
  W  W45  1  0.832715  0.249230  0.499968  1
  W  W46  1  0.916030  0.373939  0.500468  1
  W  W47  1  0.832102  -0.000125  0.497972  1
  W  W48  1  0.916078  0.124884  0.498985  1
  S  S49  1  0.081234  0.794032  0.402460  1
  S  S50  1  0.169374  0.917634  0.388251  1
  S  S51  1  0.082426  0.540978  0.391829  1
  S  S52  1  0.164222  0.667858  0.395933  1
  S  S53  1  0.250255  0.792601  0.391509  1
  S  S54  1  0.333987  0.917380  0.389974  1
  S  S55  1  0.083037  0.291295  0.389213  1
  S  S56  1  0.166248  0.416315  0.389839  1
  S  S57  1  0.248687  0.542587  0.391209  1
  S  S58  1  0.331802  0.667444  0.391094  1
  S  S59  1  0.416657  0.792519  0.389747  1
  S  S60  1  0.499809  0.917527  0.389037  1
  S  S61  1  0.083954  0.041882  0.388436  1
  S  S62  1  0.166762  0.166713  0.388347  1
  S  S63  1  0.249891  0.291796  0.388798  1
  S  S64  1  0.332877  0.417205  0.389120  1
  S  S65  1  0.415824  0.542340  0.389643  1
  S  S66  1  0.499096  0.667292  0.389089  1
  S  S67  1  0.582423  0.792426  0.388332  1
  S  S68  1  0.665276  0.917609  0.387599  1
  S  S69  1  0.250873  0.042427  0.388473  1
  S  S70  1  0.333776  0.167234  0.388588  1
  S  S71  1  0.416780  0.292128  0.389051  1
  S  S72  1  0.499726  0.417022  0.389414  1
  S  S73  1  0.582829  0.541843  0.389159  1
  S  S74  1  0.665455  0.666826  0.388166  1
  S  S75  1  0.747102  0.792377  0.384318  1
  S  S76  1  0.831082  0.918265  0.384196  1
  S  S77  1  0.417035  0.042424  0.389115  1
  S  S78  1  0.500194  0.167167  0.388935  1
  S  S79  1  0.583132  0.291858  0.389468  1
  S  S80  1  0.666428  0.416552  0.389363  1
  S  S81  1  0.749686  0.540812  0.389455  1
  S  S82  1  0.832667  0.664474  0.387173  1
  S  S83  1  0.908174  0.795638  0.374309  1
  S  S84  1  0.001748  0.917721  0.386573  1
  S  S85  1  0.582953  0.042327  0.389168  1
  S  S86  1  0.666269  0.166796  0.389518  1
  S  S87  1  0.749505  0.291222  0.389476  1
  S  S88  1  0.832792  0.415548  0.389619  1
  S  S89  1  0.916742  0.538990  0.389148  1
  S  S90  1  0.996229  0.666940  0.402852  1
  S  S91  1  0.749005  0.042190  0.388365  1
  S  S92  1  0.832631  0.166470  0.388890  1
  S  S93  1  0.916107  0.291029  0.389455  1
  S  S94  1  0.999584  0.415820  0.390569  1
  S  S95  1  0.915892  0.042057  0.387749  1
  S  S96  1  0.999712  0.166446  0.388664  1
  S  S97  1  0.091404  0.799339  0.620465  1
  S  S98  1  0.169688  0.919845  0.614099  1
  S  S99  1  0.083415  0.537419  0.615234  1
  S  S100  1  0.167194  0.666478  0.614937  1
  S  S101  1  0.254280  0.793959  0.614997  1
  S  S102  1  0.334841  0.918278  0.611290  1
  S  S103  1  0.083256  0.290605  0.610298  1
  S  S104  1  0.166834  0.415215  0.611149  1
  S  S105  1  0.249760  0.541409  0.611515  1
  S  S106  1  0.333545  0.667299  0.611604  1
  S  S107  1  0.418030  0.792676  0.611220  1
  S  S108  1  0.500660  0.917491  0.610722  1
  S  S109  1  0.083050  0.041652  0.608862  1
  S  S110  1  0.166665  0.166445  0.609657  1
  S  S111  1  0.249929  0.291433  0.609971  1
  S  S112  1  0.333084  0.416797  0.610465  1
  S  S113  1  0.416284  0.542124  0.610345  1
  S  S114  1  0.499873  0.667284  0.610305  1
  S  S115  1  0.583791  0.792348  0.609870  1
  S  S116  1  0.667250  0.916614  0.608972  1
  S  S117  1  0.250607  0.042947  0.610033  1
  S  S118  1  0.333446  0.167228  0.609884  1
  S  S119  1  0.416496  0.292067  0.610055  1
  S  S120  1  0.499591  0.417038  0.610070  1
  S  S121  1  0.582882  0.542136  0.609973  1
  S  S122  1  0.665916  0.667409  0.609074  1
  S  S123  1  0.751718  0.791853  0.605802  1
  S  S124  1  0.834096  0.915083  0.605681  1
  S  S125  1  0.416988  0.042650  0.610352  1
  S  S126  1  0.499902  0.167149  0.610745  1
  S  S127  1  0.582922  0.291881  0.610540  1
  S  S128  1  0.666277  0.416744  0.610571  1
  S  S129  1  0.749349  0.541787  0.609755  1
  S  S130  1  0.830947  0.668831  0.608018  1
  S  S131  1  0.927103  0.786284  0.587285  1
  S  S132  1  0.996763  0.917023  0.607474  1
  S  S133  1  0.583391  0.041971  0.610500  1
  S  S134  1  0.666443  0.166573  0.610679  1
  S  S135  1  0.749592  0.291123  0.610787  1
  S  S136  1  0.832409  0.415373  0.610985  1
  S  S137  1  0.914989  0.537794  0.614809  1
  S  S138  1  0.996319  0.656858  0.620662  1
  S  S139  1  0.749858  0.041237  0.609891  1
  S  S140  1  0.833114  0.166012  0.610355  1
  S  S141  1  0.916275  0.290533  0.610576  1
  S  S142  1  0.999511  0.414584  0.611626  1
  S  S143  1  0.915901  0.041350  0.608774  1
  S  S144  1  -0.000187  0.165962  0.609588  1
