# 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  0.970146  0.735253  0.479760  1
  W  W2  1  0.083941  0.876911  0.509733  1
  W  W3  1  0.000606  0.497828  0.497481  1
  W  W4  1  0.090023  0.619241  0.497009  1
  W  W5  1  0.169127  0.749363  0.509435  1
  W  W6  1  0.251135  0.875509  0.504456  1
  W  W7  1  0.000567  0.249495  0.500401  1
  W  W8  1  0.083352  0.374248  0.499467  1
  W  W9  1  0.166470  0.498427  0.499501  1
  W  W10  1  0.250794  0.625406  0.501487  1
  W  W11  1  0.334165  0.750900  0.502186  1
  W  W12  1  0.416395  0.875856  0.501039  1
  W  W13  1  0.000828  -0.000009  0.502182  1
  W  W14  1  0.084796  0.125060  0.501086  1
  W  W15  1  0.167357  0.248860  0.500047  1
  W  W16  1  0.251476  0.374481  0.499775  1
  W  W17  1  0.333769  0.499086  0.500146  1
  W  W18  1  0.417873  0.625550  0.500791  1
  W  W19  1  0.500033  0.749945  0.500253  1
  W  W20  1  0.583143  0.876021  0.499594  1
  W  W21  1  0.167921  -0.000027  0.502271  1
  W  W22  1  0.249817  0.125426  0.500339  1
  W  W23  1  0.333867  0.249837  0.499840  1
  W  W24  1  0.415173  0.375287  0.499932  1
  W  W25  1  0.500741  0.500317  0.500125  1
  W  W26  1  0.583358  0.625819  0.499585  1
  W  W27  1  0.665746  0.751148  0.498334  1
  W  W28  1  0.748023  0.876497  0.498078  1
  W  W29  1  0.333672  -0.000306  0.501016  1
  W  W30  1  0.417878  0.126346  0.500126  1
  W  W31  1  0.500295  0.248902  0.500219  1
  W  W32  1  0.585505  0.375511  0.500281  1
  W  W33  1  0.667400  0.499454  0.499561  1
  W  W34  1  0.751151  0.625682  0.497080  1
  W  W35  1  0.829392  0.753379  0.492880  1
  W  W36  1  0.913987  0.882806  0.497693  1
  W  W37  1  0.500196  0.000941  0.500314  1
  W  W38  1  0.582242  0.126525  0.500562  1
  W  W39  1  0.666599  0.250384  0.500754  1
  W  W40  1  0.748926  0.375088  0.500170  1
  W  W41  1  0.833839  0.498893  0.498250  1
  W  W42  1  0.918052  0.620569  0.492718  1
  W  W43  1  0.666038  0.000472  0.500227  1
  W  W44  1  0.750105  0.126203  0.501051  1
  W  W45  1  0.832795  0.248915  0.500726  1
  W  W46  1  0.917569  0.374709  0.499481  1
  W  W47  1  0.831593  0.000489  0.500607  1
  W  W48  1  0.915602  0.125353  0.501139  1
  S  S49  1  0.073272  0.786536  0.412882  1
  S  S50  1  0.166138  0.915193  0.394417  1
  S  S51  1  0.085068  0.537771  0.385052  1
  S  S52  1  0.169158  0.669008  0.391747  1
  S  S53  1  0.248508  0.791962  0.394333  1
  S  S54  1  0.332686  0.916502  0.390714  1
  S  S55  1  0.083859  0.290637  0.389337  1
  S  S56  1  0.167641  0.415126  0.389017  1
  S  S57  1  0.250706  0.541771  0.390232  1
  S  S58  1  0.334089  0.667306  0.391029  1
  S  S59  1  0.416330  0.792324  0.390506  1
  S  S60  1  0.499307  0.917561  0.389653  1
  S  S61  1  0.084141  0.041404  0.391300  1
  S  S62  1  0.166936  0.166182  0.388874  1
  S  S63  1  0.250420  0.291042  0.388989  1
  S  S64  1  0.333380  0.416799  0.388129  1
  S  S65  1  0.417095  0.541981  0.390078  1
  S  S66  1  0.500032  0.666967  0.389026  1
  S  S67  1  0.581770  0.792604  0.388711  1
  S  S68  1  0.664981  0.918207  0.388021  1
  S  S69  1  0.250360  0.041346  0.390535  1
  S  S70  1  0.333511  0.166547  0.389243  1
  S  S71  1  0.417308  0.291683  0.389511  1
  S  S72  1  0.500481  0.416317  0.390400  1
  S  S73  1  0.583831  0.541945  0.389447  1
  S  S74  1  0.666367  0.667092  0.388116  1
  S  S75  1  0.745583  0.793946  0.384840  1
  S  S76  1  0.830113  0.920017  0.385823  1
  S  S77  1  0.416492  0.042333  0.390106  1
  S  S78  1  0.500166  0.166982  0.387846  1
  S  S79  1  0.583378  0.291917  0.389848  1
  S  S80  1  0.667092  0.416840  0.388030  1
  S  S81  1  0.750146  0.541357  0.388148  1
  S  S82  1  0.832734  0.666505  0.384391  1
  S  S83  1  0.908394  0.799676  0.379733  1
  S  S84  1  0.003401  0.917072  0.392360  1
  S  S85  1  0.583148  0.042956  0.389806  1
  S  S86  1  0.666561  0.167264  0.389875  1
  S  S87  1  0.749961  0.291389  0.389834  1
  S  S88  1  0.833050  0.415001  0.388853  1
  S  S89  1  0.916531  0.537426  0.384641  1
  S  S90  1  0.003808  0.656850  0.379548  1
  S  S91  1  0.749053  0.043166  0.390096  1
  S  S92  1  0.833167  0.166499  0.389431  1
  S  S93  1  0.916535  0.290738  0.390068  1
  S  S94  1  1.000530  0.414694  0.387436  1
  S  S95  1  0.916994  0.041776  0.391213  1
  S  S96  1  0.000269  0.165819  0.390719  1
  S  S97  1  0.091948  0.795728  0.625702  1
  S  S98  1  0.169081  0.918431  0.616160  1
  S  S99  1  0.083237  0.538934  0.610775  1
  S  S100  1  0.167338  0.664559  0.613160  1
  S  S101  1  0.253113  0.792392  0.616045  1
  S  S102  1  0.334723  0.917513  0.613351  1
  S  S103  1  0.084023  0.291188  0.610602  1
  S  S104  1  0.167262  0.415322  0.610203  1
  S  S105  1  0.250381  0.540695  0.610484  1
  S  S106  1  0.334579  0.666593  0.612013  1
  S  S107  1  0.417831  0.792331  0.611712  1
  S  S108  1  0.500353  0.917536  0.610901  1
  S  S109  1  0.084050  0.042164  0.612444  1
  S  S110  1  0.167356  0.166707  0.612055  1
  S  S111  1  0.250504  0.291207  0.610692  1
  S  S112  1  0.333271  0.416587  0.611677  1
  S  S113  1  0.417198  0.541602  0.610636  1
  S  S114  1  0.500948  0.666921  0.611507  1
  S  S115  1  0.583304  0.792385  0.610154  1
  S  S116  1  0.665938  0.917231  0.610579  1
  S  S117  1  0.251166  0.042359  0.611682  1
  S  S118  1  0.333658  0.166873  0.610805  1
  S  S119  1  0.417086  0.291763  0.610404  1
  S  S120  1  0.500332  0.416331  0.609820  1
  S  S121  1  0.584324  0.542159  0.610184  1
  S  S122  1  0.668174  0.667221  0.608723  1
  S  S123  1  0.749595  0.792554  0.608320  1
  S  S124  1  0.830346  0.917766  0.611710  1
  S  S125  1  0.416968  0.042722  0.610727  1
  S  S126  1  0.499913  0.167084  0.612730  1
  S  S127  1  0.583080  0.292087  0.611048  1
  S  S128  1  0.667293  0.417337  0.612117  1
  S  S129  1  0.751226  0.542576  0.608650  1
  S  S130  1  0.835678  0.667856  0.604335  1
  S  S131  1  0.918511  0.794294  0.597112  1
  S  S132  1  -0.001701  0.917780  0.613771  1
  S  S133  1  0.583223  0.042732  0.610974  1
  S  S134  1  0.666272  0.167287  0.611834  1
  S  S135  1  0.750031  0.291822  0.611404  1
  S  S136  1  0.833614  0.416189  0.609918  1
  S  S137  1  0.917486  0.540999  0.607923  1
  S  S138  1  0.003833  0.666911  0.596615  1
  S  S139  1  0.748846  0.042599  0.611406  1
  S  S140  1  0.833092  0.166787  0.612645  1
  S  S141  1  0.916759  0.291496  0.610406  1
  S  S142  1  1.000447  0.416002  0.610165  1
  S  S143  1  0.916020  0.042018  0.611497  1
  S  S144  1  0.000332  0.166321  0.611089  1
