# 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  -0.000000  0.750004  0.500000  1
  W  W2  1  0.084524  0.877596  0.500000  1
  W  W3  1  -0.000000  0.499498  0.500000  1
  W  W4  1  0.085330  0.622812  0.500000  1
  W  W5  1  0.169853  0.749605  0.500000  1
  W  W6  1  0.250504  0.875262  0.500000  1
  W  W7  1  0.000000  0.249987  0.500000  1
  W  W8  1  0.083465  0.374745  0.500000  1
  W  W9  1  0.166612  0.499670  0.500000  1
  W  W10  1  0.250543  0.624720  0.500000  1
  W  W11  1  0.333593  0.750197  0.500000  1
  W  W12  1  0.416924  0.875070  0.500000  1
  W  W13  1  -0.000000  0.000561  0.500000  1
  W  W14  1  0.083451  0.125212  0.500000  1
  W  W15  1  0.166729  0.249986  0.500000  1
  W  W16  1  0.250106  0.374861  0.500000  1
  W  W17  1  0.333492  0.499795  0.500000  1
  W  W18  1  0.416875  0.624959  0.500000  1
  W  W19  1  0.500000  0.749991  0.500000  1
  W  W20  1  0.583076  0.875070  0.500000  1
  W  W21  1  0.167023  0.000128  0.500000  1
  W  W22  1  0.250100  0.125140  0.500000  1
  W  W23  1  0.333375  0.249999  0.500000  1
  W  W24  1  0.416704  0.374930  0.500000  1
  W  W25  1  0.500000  0.499945  0.500000  1
  W  W26  1  0.583125  0.624959  0.500000  1
  W  W27  1  0.666407  0.750197  0.500000  1
  W  W28  1  0.749496  0.875262  0.500000  1
  W  W29  1  0.333523  0.000243  0.500000  1
  W  W30  1  0.416725  0.125072  0.500000  1
  W  W31  1  0.500000  0.249998  0.500000  1
  W  W32  1  0.583296  0.374930  0.500000  1
  W  W33  1  0.666508  0.499795  0.500000  1
  W  W34  1  0.749457  0.624720  0.500000  1
  W  W35  1  0.830147  0.749605  0.500000  1
  W  W36  1  0.915476  0.877596  0.500000  1
  W  W37  1  0.500000  0.000072  0.500000  1
  W  W38  1  0.583275  0.125072  0.500000  1
  W  W39  1  0.666625  0.249999  0.500000  1
  W  W40  1  0.749894  0.374861  0.500000  1
  W  W41  1  0.833388  0.499670  0.500000  1
  W  W42  1  0.914670  0.622812  0.500000  1
  W  W43  1  0.666477  0.000243  0.500000  1
  W  W44  1  0.749900  0.125140  0.500000  1
  W  W45  1  0.833271  0.249986  0.500000  1
  W  W46  1  0.916535  0.374745  0.500000  1
  W  W47  1  0.832977  0.000128  0.500000  1
  W  W48  1  0.916549  0.125212  0.500000  1
  S  S49  1  0.083626  0.791816  0.391639  1
  S  S50  1  0.167666  0.917124  0.388437  1
  S  S51  1  0.083294  0.540688  0.388428  1
  S  S52  1  0.167354  0.666327  0.389431  1
  S  S53  1  0.250946  0.792197  0.388417  1
  S  S54  1  0.333793  0.916926  0.389276  1
  S  S55  1  0.083378  0.291545  0.389202  1
  S  S56  1  0.166774  0.416433  0.389222  1
  S  S57  1  0.250241  0.541359  0.389256  1
  S  S58  1  0.333723  0.666633  0.389239  1
  S  S59  1  0.416868  0.791730  0.389206  1
  S  S60  1  0.500000  0.916768  0.389147  1
  S  S61  1  0.083520  0.041997  0.389252  1
  S  S62  1  0.166755  0.166747  0.389211  1
  S  S63  1  0.250048  0.291611  0.389225  1
  S  S64  1  0.333406  0.416540  0.389224  1
  S  S65  1  0.416727  0.541608  0.389268  1
  S  S66  1  0.500000  0.666670  0.389195  1
  S  S67  1  0.583133  0.791730  0.389206  1
  S  S68  1  0.666207  0.916926  0.389276  1
  S  S69  1  0.250179  0.041866  0.389219  1
  S  S70  1  0.333401  0.166718  0.389231  1
  S  S71  1  0.416684  0.291638  0.389235  1
  S  S72  1  0.500000  0.416625  0.389253  1
  S  S73  1  0.583273  0.541608  0.389268  1
  S  S74  1  0.666277  0.666633  0.389239  1
  S  S75  1  0.749054  0.792197  0.388417  1
  S  S76  1  0.832334  0.917124  0.388437  1
  S  S77  1  0.416768  0.041780  0.389202  1
  S  S78  1  0.500000  0.166707  0.389220  1
  S  S79  1  0.583316  0.291638  0.389235  1
  S  S80  1  0.666594  0.416540  0.389224  1
  S  S81  1  0.749759  0.541359  0.389256  1
  S  S82  1  0.832646  0.666327  0.389431  1
  S  S83  1  0.916374  0.791816  0.391639  1
  S  S84  1  -0.000000  0.917362  0.389426  1
  S  S85  1  0.583232  0.041780  0.389202  1
  S  S86  1  0.666599  0.166718  0.389231  1
  S  S87  1  0.749952  0.291611  0.389225  1
  S  S88  1  0.833226  0.416433  0.389222  1
  S  S89  1  0.916706  0.540688  0.388428  1
  S  S90  1  -0.000000  0.666377  0.391639  1
  S  S91  1  0.749821  0.041866  0.389219  1
  S  S92  1  0.833245  0.166747  0.389211  1
  S  S93  1  0.916622  0.291545  0.389202  1
  S  S94  1  0.000000  0.416182  0.389287  1
  S  S95  1  0.916480  0.041997  0.389252  1
  S  S96  1  -0.000000  0.166733  0.389268  1
  S  S97  1  0.083626  0.791816  0.608361  1
  S  S98  1  0.167666  0.917124  0.611563  1
  S  S99  1  0.083294  0.540688  0.611572  1
  S  S100  1  0.167354  0.666327  0.610569  1
  S  S101  1  0.250946  0.792197  0.611583  1
  S  S102  1  0.333793  0.916926  0.610724  1
  S  S103  1  0.083378  0.291545  0.610798  1
  S  S104  1  0.166774  0.416433  0.610778  1
  S  S105  1  0.250241  0.541359  0.610744  1
  S  S106  1  0.333723  0.666633  0.610761  1
  S  S107  1  0.416868  0.791730  0.610794  1
  S  S108  1  0.500000  0.916768  0.610853  1
  S  S109  1  0.083520  0.041997  0.610748  1
  S  S110  1  0.166755  0.166747  0.610789  1
  S  S111  1  0.250048  0.291611  0.610775  1
  S  S112  1  0.333406  0.416540  0.610776  1
  S  S113  1  0.416727  0.541608  0.610732  1
  S  S114  1  0.500000  0.666670  0.610805  1
  S  S115  1  0.583133  0.791730  0.610794  1
  S  S116  1  0.666207  0.916926  0.610724  1
  S  S117  1  0.250179  0.041866  0.610781  1
  S  S118  1  0.333401  0.166718  0.610769  1
  S  S119  1  0.416684  0.291638  0.610765  1
  S  S120  1  0.500000  0.416625  0.610747  1
  S  S121  1  0.583273  0.541608  0.610732  1
  S  S122  1  0.666277  0.666633  0.610761  1
  S  S123  1  0.749054  0.792197  0.611583  1
  S  S124  1  0.832334  0.917124  0.611563  1
  S  S125  1  0.416768  0.041780  0.610798  1
  S  S126  1  0.500000  0.166707  0.610780  1
  S  S127  1  0.583316  0.291638  0.610765  1
  S  S128  1  0.666594  0.416540  0.610776  1
  S  S129  1  0.749759  0.541359  0.610744  1
  S  S130  1  0.832646  0.666327  0.610569  1
  S  S131  1  0.916374  0.791816  0.608361  1
  S  S132  1  0.000000  0.917362  0.610574  1
  S  S133  1  0.583232  0.041780  0.610798  1
  S  S134  1  0.666599  0.166718  0.610769  1
  S  S135  1  0.749952  0.291611  0.610775  1
  S  S136  1  0.833226  0.416433  0.610778  1
  S  S137  1  0.916706  0.540688  0.611572  1
  S  S138  1  -0.000000  0.666377  0.608361  1
  S  S139  1  0.749821  0.041866  0.610781  1
  S  S140  1  0.833245  0.166747  0.610789  1
  S  S141  1  0.916622  0.291545  0.610798  1
  S  S142  1  -0.000000  0.416182  0.610713  1
  S  S143  1  0.916480  0.041997  0.610748  1
  S  S144  1  0.000000  0.166733  0.610733  1
