# generated using pymatgen
data_IrW48S95
_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   IrW48S95
_chemical_formula_sum   'Ir1 W48 S95'
_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  0.083333  0.791670  0.379515  1
  W  W2  1  -0.001175  0.749409  0.501014  1
  W  W3  1  0.083333  0.876272  0.501036  1
  W  W4  1  -0.000288  0.499925  0.499938  1
  W  W5  1  0.083333  0.624253  0.500535  1
  W  W6  1  0.167841  0.749409  0.501014  1
  W  W7  1  0.250785  0.875383  0.500531  1
  W  W8  1  0.000053  0.250075  0.499999  1
  W  W9  1  0.083333  0.374997  0.500002  1
  W  W10  1  0.166955  0.499925  0.499938  1
  W  W11  1  0.250089  0.624806  0.500076  1
  W  W12  1  0.333619  0.750048  0.500076  1
  W  W13  1  0.416965  0.874791  0.499918  1
  W  W14  1  -0.000167  0.000179  0.500090  1
  W  W15  1  0.083333  0.124985  0.500011  1
  W  W16  1  0.166614  0.250075  0.499999  1
  W  W17  1  0.250025  0.375031  0.499962  1
  W  W18  1  0.333477  0.499956  0.499948  1
  W  W19  1  0.416666  0.625062  0.500032  1
  W  W20  1  0.500216  0.749941  0.499954  1
  W  W21  1  0.583333  0.874824  0.499922  1
  W  W22  1  0.166833  0.000179  0.500090  1
  W  W23  1  0.250005  0.125150  0.499949  1
  W  W24  1  0.333262  0.249991  0.499977  1
  W  W25  1  0.416614  0.375095  0.499974  1
  W  W26  1  0.500074  0.500127  0.499992  1
  W  W27  1  0.583333  0.625030  0.500020  1
  W  W28  1  0.666450  0.749941  0.499954  1
  W  W29  1  0.749702  0.874791  0.499918  1
  W  W30  1  0.333278  0.000197  0.499937  1
  W  W31  1  0.416620  0.124983  0.499964  1
  W  W32  1  0.499975  0.249988  0.499991  1
  W  W33  1  0.583333  0.375114  0.499992  1
  W  W34  1  0.666593  0.500127  0.499992  1
  W  W35  1  0.750000  0.625062  0.500032  1
  W  W36  1  0.833047  0.750048  0.500076  1
  W  W37  1  0.915882  0.875383  0.500531  1
  W  W38  1  0.500021  -0.000100  0.499990  1
  W  W39  1  0.583333  0.124825  0.500005  1
  W  W40  1  0.666691  0.249988  0.499991  1
  W  W41  1  0.750052  0.375095  0.499974  1
  W  W42  1  0.833190  0.499956  0.499948  1
  W  W43  1  0.916578  0.624806  0.500076  1
  W  W44  1  0.666646  -0.000100  0.499990  1
  W  W45  1  0.750046  0.124983  0.499964  1
  W  W46  1  0.833405  0.249991  0.499977  1
  W  W47  1  0.916642  0.375031  0.499962  1
  W  W48  1  0.833389  0.000197  0.499937  1
  W  W49  1  0.916661  0.125150  0.499949  1
  S  S50  1  0.167221  0.916478  0.389607  1
  S  S51  1  0.083333  0.541206  0.389432  1
  S  S52  1  0.166188  0.666339  0.389615  1
  S  S53  1  0.250131  0.792168  0.389636  1
  S  S54  1  0.333848  0.916837  0.389410  1
  S  S55  1  0.083333  0.291695  0.389243  1
  S  S56  1  0.166675  0.416621  0.389191  1
  S  S57  1  0.250162  0.541602  0.389121  1
  S  S58  1  0.333529  0.666588  0.389115  1
  S  S59  1  0.416911  0.791534  0.389082  1
  S  S60  1  0.500133  0.916564  0.389097  1
  S  S61  1  0.083333  0.041829  0.389123  1
  S  S62  1  0.166618  0.166708  0.389243  1
  S  S63  1  0.249929  0.291696  0.389306  1
  S  S64  1  0.333320  0.416679  0.389210  1
  S  S65  1  0.416693  0.541760  0.389224  1
  S  S66  1  0.500044  0.666647  0.389149  1
  S  S67  1  0.583333  0.791610  0.388951  1
  S  S68  1  0.666534  0.916564  0.389097  1
  S  S69  1  0.249999  0.041806  0.389121  1
  S  S70  1  0.333317  0.166676  0.389224  1
  S  S71  1  0.416616  0.291688  0.389432  1
  S  S72  1  0.499978  0.416803  0.389384  1
  S  S73  1  0.583333  0.541795  0.389194  1
  S  S74  1  0.666623  0.666647  0.389149  1
  S  S75  1  0.749755  0.791534  0.389082  1
  S  S76  1  0.832818  0.916837  0.389410  1
  S  S77  1  0.416732  0.041622  0.389201  1
  S  S78  1  0.499984  0.166563  0.389408  1
  S  S79  1  0.583333  0.291693  0.389480  1
  S  S80  1  0.666689  0.416803  0.389384  1
  S  S81  1  0.749974  0.541760  0.389224  1
  S  S82  1  0.833138  0.666588  0.389115  1
  S  S83  1  0.916535  0.792168  0.389636  1
  S  S84  1  -0.000554  0.916478  0.389607  1
  S  S85  1  0.583333  0.041508  0.389252  1
  S  S86  1  0.666683  0.166563  0.389408  1
  S  S87  1  0.750051  0.291688  0.389432  1
  S  S88  1  0.833347  0.416679  0.389210  1
  S  S89  1  0.916505  0.541602  0.389121  1
  S  S90  1  0.000479  0.666339  0.389615  1
  S  S91  1  0.749935  0.041622  0.389201  1
  S  S92  1  0.833350  0.166676  0.389224  1
  S  S93  1  0.916738  0.291696  0.389306  1
  S  S94  1  -0.000009  0.416621  0.389191  1
  S  S95  1  0.916668  0.041806  0.389121  1
  S  S96  1  0.000049  0.166708  0.389243  1
  S  S97  1  0.083333  0.791697  0.611140  1
  S  S98  1  0.167213  0.917069  0.611456  1
  S  S99  1  0.083333  0.540859  0.610819  1
  S  S100  1  0.166814  0.666076  0.611430  1
  S  S101  1  0.250682  0.791857  0.611421  1
  S  S102  1  0.334181  0.917016  0.610831  1
  S  S103  1  0.083333  0.291691  0.610771  1
  S  S104  1  0.166701  0.416611  0.610736  1
  S  S105  1  0.250257  0.541490  0.610798  1
  S  S106  1  0.333400  0.666658  0.610781  1
  S  S107  1  0.417044  0.791536  0.610810  1
  S  S108  1  0.500158  0.916551  0.610791  1
  S  S109  1  0.083333  0.041716  0.610796  1
  S  S110  1  0.166663  0.166689  0.610744  1
  S  S111  1  0.249939  0.291709  0.610670  1
  S  S112  1  0.333316  0.416683  0.610726  1
  S  S113  1  0.416663  0.541720  0.610769  1
  S  S114  1  0.500056  0.666703  0.610843  1
  S  S115  1  0.583333  0.791619  0.610937  1
  S  S116  1  0.666508  0.916551  0.610791  1
  S  S117  1  0.250078  0.041927  0.610804  1
  S  S118  1  0.333312  0.166674  0.610719  1
  S  S119  1  0.416602  0.291695  0.610549  1
  S  S120  1  0.499971  0.416793  0.610606  1
  S  S121  1  0.583333  0.541782  0.610819  1
  S  S122  1  0.666611  0.666703  0.610843  1
  S  S123  1  0.749622  0.791536  0.610810  1
  S  S124  1  0.832485  0.917016  0.610831  1
  S  S125  1  0.416737  0.041644  0.610723  1
  S  S126  1  0.499963  0.166567  0.610576  1
  S  S127  1  0.583333  0.291693  0.610511  1
  S  S128  1  0.666696  0.416793  0.610606  1
  S  S129  1  0.750004  0.541720  0.610769  1
  S  S130  1  0.833267  0.666658  0.610781  1
  S  S131  1  0.915985  0.791857  0.611421  1
  S  S132  1  -0.000547  0.917069  0.611456  1
  S  S133  1  0.583333  0.041501  0.610752  1
  S  S134  1  0.666703  0.166567  0.610576  1
  S  S135  1  0.750064  0.291695  0.610549  1
  S  S136  1  0.833350  0.416683  0.610726  1
  S  S137  1  0.916409  0.541490  0.610798  1
  S  S138  1  -0.000147  0.666076  0.611430  1
  S  S139  1  0.749930  0.041644  0.610723  1
  S  S140  1  0.833355  0.166674  0.610719  1
  S  S141  1  0.916728  0.291709  0.610670  1
  S  S142  1  -0.000035  0.416611  0.610736  1
  S  S143  1  0.916589  0.041927  0.610804  1
  S  S144  1  0.000004  0.166689  0.610744  1
