# 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  0.791656  0.380285  1
  W  W2  1  -0.001605  0.749221  0.500942  1
  W  W3  1  0.083333  0.876597  0.500915  1
  W  W4  1  -0.000321  0.499911  0.499925  1
  W  W5  1  0.083333  0.624210  0.500423  1
  W  W6  1  0.168271  0.749221  0.500942  1
  W  W7  1  0.250848  0.875399  0.500438  1
  W  W8  1  0.000043  0.250146  0.499992  1
  W  W9  1  0.083333  0.374968  0.499972  1
  W  W10  1  0.166988  0.499911  0.499925  1
  W  W11  1  0.250130  0.624810  0.500105  1
  W  W12  1  0.333629  0.750000  0.500107  1
  W  W13  1  0.416956  0.874794  0.499920  1
  W  W14  1  -0.000151  0.000209  0.500105  1
  W  W15  1  0.083333  0.125215  0.500041  1
  W  W16  1  0.166624  0.250146  0.499992  1
  W  W17  1  0.250080  0.375057  0.499962  1
  W  W18  1  0.333513  0.499784  0.499994  1
  W  W19  1  0.416870  0.624916  0.500060  1
  W  W20  1  0.500280  0.749935  0.499989  1
  W  W21  1  0.583333  0.874861  0.499921  1
  W  W22  1  0.166817  0.000209  0.500105  1
  W  W23  1  0.250161  0.125268  0.499995  1
  W  W24  1  0.333314  0.250033  0.499979  1
  W  W25  1  0.416680  0.375034  0.499976  1
  W  W26  1  0.500092  0.500046  0.499988  1
  W  W27  1  0.583333  0.624875  0.500007  1
  W  W28  1  0.666386  0.749935  0.499989  1
  W  W29  1  0.749711  0.874794  0.499920  1
  W  W30  1  0.333312  0.000263  0.499923  1
  W  W31  1  0.416607  0.125016  0.499960  1
  W  W32  1  0.500066  0.250007  0.499986  1
  W  W33  1  0.583333  0.374977  0.500001  1
  W  W34  1  0.666574  0.500046  0.499988  1
  W  W35  1  0.749797  0.624916  0.500060  1
  W  W36  1  0.833038  0.750000  0.500107  1
  W  W37  1  0.915819  0.875399  0.500438  1
  W  W38  1  0.500124  -0.000058  0.499971  1
  W  W39  1  0.583333  0.124908  0.499987  1
  W  W40  1  0.666601  0.250007  0.499986  1
  W  W41  1  0.749987  0.375034  0.499976  1
  W  W42  1  0.833154  0.499784  0.499994  1
  W  W43  1  0.916537  0.624810  0.500105  1
  W  W44  1  0.666542  -0.000058  0.499971  1
  W  W45  1  0.750060  0.125016  0.499959  1
  W  W46  1  0.833353  0.250033  0.499979  1
  W  W47  1  0.916587  0.375057  0.499962  1
  W  W48  1  0.833354  0.000263  0.499923  1
  W  W49  1  0.916505  0.125268  0.499995  1
  S  S50  1  0.167248  0.916580  0.389623  1
  S  S51  1  0.083333  0.541165  0.389411  1
  S  S52  1  0.166315  0.666311  0.389614  1
  S  S53  1  0.250235  0.792111  0.389634  1
  S  S54  1  0.333893  0.916896  0.389389  1
  S  S55  1  0.083333  0.291730  0.389206  1
  S  S56  1  0.166707  0.416588  0.389214  1
  S  S57  1  0.250289  0.541544  0.389230  1
  S  S58  1  0.333713  0.666489  0.389325  1
  S  S59  1  0.416973  0.791501  0.389197  1
  S  S60  1  0.500141  0.916602  0.389147  1
  S  S61  1  0.083333  0.042022  0.389326  1
  S  S62  1  0.166682  0.166824  0.389285  1
  S  S63  1  0.249991  0.291728  0.389288  1
  S  S64  1  0.333408  0.416583  0.389150  1
  S  S65  1  0.416771  0.541625  0.389252  1
  S  S66  1  0.500126  0.666587  0.389206  1
  S  S67  1  0.583333  0.791611  0.388992  1
  S  S68  1  0.666526  0.916602  0.389147  1
  S  S69  1  0.250017  0.041940  0.389232  1
  S  S70  1  0.333396  0.166787  0.389160  1
  S  S71  1  0.416688  0.291671  0.389363  1
  S  S72  1  0.500022  0.416711  0.389333  1
  S  S73  1  0.583333  0.541661  0.389160  1
  S  S74  1  0.666541  0.666587  0.389206  1
  S  S75  1  0.749693  0.791501  0.389197  1
  S  S76  1  0.832774  0.916896  0.389389  1
  S  S77  1  0.416793  0.041691  0.389228  1
  S  S78  1  0.499989  0.166619  0.389352  1
  S  S79  1  0.583333  0.291676  0.389301  1
  S  S80  1  0.666644  0.416711  0.389333  1
  S  S81  1  0.749896  0.541625  0.389252  1
  S  S82  1  0.832954  0.666489  0.389325  1
  S  S83  1  0.916432  0.792111  0.389634  1
  S  S84  1  -0.000581  0.916580  0.389623  1
  S  S85  1  0.583333  0.041608  0.389205  1
  S  S86  1  0.666677  0.166619  0.389352  1
  S  S87  1  0.749978  0.291671  0.389363  1
  S  S88  1  0.833258  0.416583  0.389150  1
  S  S89  1  0.916378  0.541544  0.389230  1
  S  S90  1  0.000351  0.666311  0.389614  1
  S  S91  1  0.749874  0.041691  0.389228  1
  S  S92  1  0.833270  0.166787  0.389160  1
  S  S93  1  0.916676  0.291728  0.389288  1
  S  S94  1  -0.000040  0.416588  0.389214  1
  S  S95  1  0.916649  0.041940  0.389232  1
  S  S96  1  -0.000015  0.166824  0.389285  1
  S  S97  1  0.083334  0.791679  0.610477  1
  S  S98  1  0.167263  0.917110  0.611435  1
  S  S99  1  0.083333  0.540854  0.610767  1
  S  S100  1  0.166825  0.666013  0.611447  1
  S  S101  1  0.250754  0.791876  0.611471  1
  S  S102  1  0.334190  0.917054  0.610810  1
  S  S103  1  0.083333  0.291739  0.610794  1
  S  S104  1  0.166708  0.416594  0.610690  1
  S  S105  1  0.250344  0.541418  0.610672  1
  S  S106  1  0.333564  0.666557  0.610664  1
  S  S107  1  0.417117  0.791527  0.610699  1
  S  S108  1  0.500149  0.916601  0.610730  1
  S  S109  1  0.083333  0.041893  0.610648  1
  S  S110  1  0.166733  0.166825  0.610729  1
  S  S111  1  0.249995  0.291745  0.610685  1
  S  S112  1  0.333406  0.416578  0.610792  1
  S  S113  1  0.416749  0.541574  0.610765  1
  S  S114  1  0.500147  0.666635  0.610804  1
  S  S115  1  0.583333  0.791631  0.610903  1
  S  S116  1  0.666517  0.916601  0.610730  1
  S  S117  1  0.250124  0.042047  0.610666  1
  S  S118  1  0.333407  0.166788  0.610788  1
  S  S119  1  0.416682  0.291672  0.610622  1
  S  S120  1  0.500022  0.416698  0.610657  1
  S  S121  1  0.583333  0.541658  0.610843  1
  S  S122  1  0.666519  0.666635  0.610804  1
  S  S123  1  0.749549  0.791527  0.610699  1
  S  S124  1  0.832476  0.917054  0.610810  1
  S  S125  1  0.416793  0.041686  0.610678  1
  S  S126  1  0.499983  0.166609  0.610627  1
  S  S127  1  0.583333  0.291670  0.610695  1
  S  S128  1  0.666645  0.416698  0.610657  1
  S  S129  1  0.749918  0.541574  0.610765  1
  S  S130  1  0.833103  0.666557  0.610664  1
  S  S131  1  0.915912  0.791876  0.611471  1
  S  S132  1  -0.000597  0.917110  0.611435  1
  S  S133  1  0.583333  0.041594  0.610785  1
  S  S134  1  0.666684  0.166609  0.610627  1
  S  S135  1  0.749984  0.291672  0.610622  1
  S  S136  1  0.833260  0.416578  0.610792  1
  S  S137  1  0.916323  0.541418  0.610672  1
  S  S138  1  -0.000158  0.666013  0.611447  1
  S  S139  1  0.749873  0.041686  0.610678  1
  S  S140  1  0.833260  0.166788  0.610788  1
  S  S141  1  0.916671  0.291745  0.610685  1
  S  S142  1  -0.000041  0.416594  0.610690  1
  S  S143  1  0.916543  0.042047  0.610666  1
  S  S144  1  -0.000066  0.166825  0.610729  1
