# 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  0.029770  0.735251  0.520185  1
  W  W2  1  0.085915  0.882544  0.502238  1
  W  W3  1  0.999458  0.498064  0.502434  1
  W  W4  1  0.081834  0.620573  0.507127  1
  W  W5  1  0.170537  0.753451  0.506969  1
  W  W6  1  0.251779  0.876377  0.501798  1
  W  W7  1  0.999649  0.249479  0.499528  1
  W  W8  1  0.082756  0.374574  0.500439  1
  W  W9  1  0.166120  0.498993  0.501590  1
  W  W10  1  0.248910  0.625702  0.502692  1
  W  W11  1  0.334195  0.751185  0.501509  1
  W  W12  1  0.417000  0.875952  0.500377  1
  W  W13  1  0.999199  -0.000041  0.497843  1
  W  W14  1  0.084024  0.125131  0.498783  1
  W  W15  1  0.167086  0.249175  0.499227  1
  W  W16  1  0.250746  0.374969  0.499759  1
  W  W17  1  0.332556  0.499709  0.500276  1
  W  W18  1  0.416486  0.625907  0.500292  1
  W  W19  1  0.500061  0.750296  0.499818  1
  W  W20  1  0.583333  0.875684  0.499216  1
  W  W21  1  0.168259  0.000385  0.499312  1
  W  W22  1  0.249999  0.125917  0.498888  1
  W  W23  1  0.333291  0.250325  0.499250  1
  W  W24  1  0.415154  0.375356  0.499645  1
  W  W25  1  0.499411  0.500314  0.499797  1
  W  W26  1  0.582228  0.625554  0.499333  1
  W  W27  1  0.665877  0.750974  0.498097  1
  W  W28  1  0.749006  0.875426  0.495819  1
  W  W29  1  0.333688  0.000574  0.499719  1
  W  W30  1  0.417454  0.126368  0.499468  1
  W  W31  1  0.499892  0.249425  0.499794  1
  W  W32  1  0.584211  0.375129  0.499999  1
  W  W33  1  0.666254  0.499452  0.499886  1
  W  W34  1  0.749141  0.625412  0.498666  1
  W  W35  1  0.831054  0.749329  0.490736  1
  W  W36  1  0.916167  0.876737  0.490384  1
  W  W37  1  0.499941  0.000744  0.499831  1
  W  W38  1  0.582449  0.125960  0.500004  1
  W  W39  1  0.666243  0.249925  0.500142  1
  W  W40  1  0.748855  0.374493  0.500176  1
  W  W41  1  0.833492  0.498577  0.500501  1
  W  W42  1  0.910112  0.619409  0.502933  1
  W  W43  1  0.666368  -0.000007  0.499246  1
  W  W44  1  0.750007  0.125107  0.499764  1
  W  W45  1  0.832531  0.248936  0.499904  1
  W  W46  1  0.916405  0.374360  0.500471  1
  W  W47  1  0.832055  -0.000131  0.497903  1
  W  W48  1  0.915523  0.124960  0.498918  1
  S  S49  1  0.081460  0.794160  0.402609  1
  S  S50  1  0.169478  0.917640  0.388269  1
  S  S51  1  0.082475  0.541061  0.391911  1
  S  S52  1  0.164299  0.667873  0.395573  1
  S  S53  1  0.250334  0.792556  0.391529  1
  S  S54  1  0.334011  0.917231  0.389633  1
  S  S55  1  0.083250  0.291467  0.389490  1
  S  S56  1  0.166401  0.416287  0.389993  1
  S  S57  1  0.248722  0.542634  0.391225  1
  S  S58  1  0.331821  0.667339  0.391152  1
  S  S59  1  0.416730  0.792418  0.389832  1
  S  S60  1  0.499752  0.917486  0.389183  1
  S  S61  1  0.083881  0.041881  0.388414  1
  S  S62  1  0.166786  0.166731  0.387752  1
  S  S63  1  0.249951  0.291812  0.388670  1
  S  S64  1  0.332829  0.417253  0.388478  1
  S  S65  1  0.415741  0.542231  0.389881  1
  S  S66  1  0.499127  0.667155  0.388848  1
  S  S67  1  0.582333  0.792371  0.388410  1
  S  S68  1  0.665234  0.917541  0.387309  1
  S  S69  1  0.250907  0.042460  0.388482  1
  S  S70  1  0.333665  0.167227  0.388370  1
  S  S71  1  0.416879  0.292005  0.389053  1
  S  S72  1  0.499744  0.416551  0.389923  1
  S  S73  1  0.582871  0.541730  0.389448  1
  S  S74  1  0.665424  0.666737  0.388247  1
  S  S75  1  0.746995  0.792391  0.384278  1
  S  S76  1  0.830963  0.918287  0.384101  1
  S  S77  1  0.416808  0.042583  0.389298  1
  S  S78  1  0.500191  0.167111  0.388154  1
  S  S79  1  0.583087  0.291760  0.389500  1
  S  S80  1  0.666587  0.416645  0.388874  1
  S  S81  1  0.749644  0.540862  0.389552  1
  S  S82  1  0.832582  0.664561  0.386983  1
  S  S83  1  0.908062  0.795668  0.374426  1
  S  S84  1  1.001689  0.917708  0.386324  1
  S  S85  1  0.583043  0.042498  0.389420  1
  S  S86  1  0.666360  0.166776  0.389447  1
  S  S87  1  0.749505  0.291297  0.389407  1
  S  S88  1  0.832742  0.415569  0.389749  1
  S  S89  1  0.916743  0.539071  0.389263  1
  S  S90  1  0.996223  0.666929  0.403088  1
  S  S91  1  0.748914  0.042212  0.388387  1
  S  S92  1  0.832607  0.166533  0.388389  1
  S  S93  1  0.915986  0.291205  0.389616  1
  S  S94  1  -0.000389  0.416031  0.390191  1
  S  S95  1  0.915900  0.042052  0.387707  1
  S  S96  1  0.999685  0.166366  0.388856  1
  S  S97  1  0.091589  0.799484  0.620281  1
  S  S98  1  0.169763  0.919866  0.614045  1
  S  S99  1  0.083478  0.537505  0.615263  1
  S  S100  1  0.167270  0.666504  0.615342  1
  S  S101  1  0.254346  0.793932  0.615041  1
  S  S102  1  0.334882  0.918182  0.611602  1
  S  S103  1  0.083460  0.290725  0.609921  1
  S  S104  1  0.166965  0.415155  0.611053  1
  S  S105  1  0.249804  0.541452  0.611589  1
  S  S106  1  0.333554  0.667194  0.611648  1
  S  S107  1  0.418115  0.792613  0.611216  1
  S  S108  1  0.500619  0.917489  0.610531  1
  S  S109  1  0.082973  0.041666  0.608787  1
  S  S110  1  0.166701  0.166436  0.610059  1
  S  S111  1  0.249987  0.291411  0.610047  1
  S  S112  1  0.333032  0.416822  0.611175  1
  S  S113  1  0.416173  0.542017  0.610223  1
  S  S114  1  0.499877  0.667161  0.610685  1
  S  S115  1  0.583709  0.792313  0.609837  1
  S  S116  1  0.667234  0.916543  0.609219  1
  S  S117  1  0.250669  0.043019  0.609883  1
  S  S118  1  0.333323  0.167196  0.609923  1
  S  S119  1  0.416580  0.291900  0.610030  1
  S  S120  1  0.499588  0.416545  0.609682  1
  S  S121  1  0.582902  0.542020  0.609897  1
  S  S122  1  0.665894  0.667355  0.609114  1
  S  S123  1  0.751602  0.791911  0.605856  1
  S  S124  1  0.833979  0.915116  0.605696  1
  S  S125  1  0.416759  0.042821  0.610023  1
  S  S126  1  0.499862  0.167065  0.611413  1
  S  S127  1  0.582874  0.291723  0.610531  1
  S  S128  1  0.666465  0.416793  0.611247  1
  S  S129  1  0.749333  0.541855  0.609880  1
  S  S130  1  0.830881  0.668926  0.608330  1
  S  S131  1  0.926973  0.786375  0.587175  1
  S  S132  1  0.996704  0.917024  0.607658  1
  S  S133  1  0.583448  0.042160  0.610144  1
  S  S134  1  0.666532  0.166542  0.610673  1
  S  S135  1  0.749612  0.291142  0.610818  1
  S  S136  1  0.832376  0.415343  0.610958  1
  S  S137  1  0.915001  0.537918  0.614824  1
  S  S138  1  0.996319  0.656881  0.620458  1
  S  S139  1  0.749789  0.041264  0.609792  1
  S  S140  1  0.833095  0.166085  0.610737  1
  S  S141  1  0.916168  0.290664  0.610320  1
  S  S142  1  -0.000470  0.414745  0.612070  1
  S  S143  1  0.915903  0.041351  0.608686  1
  S  S144  1  -0.000208  0.165884  0.609239  1
