# 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  0.379910  1
  W  W2  1  -0.001382  0.749313  0.500982  1
  W  W3  1  0.083333  0.876430  0.500968  1
  W  W4  1  -0.000310  0.499944  0.499935  1
  W  W5  1  0.083333  0.624212  0.500485  1
  W  W6  1  0.168049  0.749313  0.500982  1
  W  W7  1  0.250840  0.875406  0.500493  1
  W  W8  1  0.000063  0.250095  0.499996  1
  W  W9  1  0.083333  0.374986  0.499992  1
  W  W10  1  0.166977  0.499944  0.499935  1
  W  W11  1  0.250082  0.624840  0.500093  1
  W  W12  1  0.333589  0.750034  0.500092  1
  W  W13  1  0.416941  0.874773  0.499921  1
  W  W14  1  -0.000137  0.000160  0.500098  1
  W  W15  1  0.083333  0.125070  0.500017  1
  W  W16  1  0.166604  0.250095  0.499996  1
  W  W17  1  0.250031  0.375070  0.499963  1
  W  W18  1  0.333470  0.499889  0.499965  1
  W  W19  1  0.416758  0.625014  0.500039  1
  W  W20  1  0.500237  0.749956  0.499972  1
  W  W21  1  0.583333  0.874833  0.499921  1
  W  W22  1  0.166803  0.000160  0.500098  1
  W  W23  1  0.250071  0.125180  0.499972  1
  W  W24  1  0.333254  0.249994  0.499978  1
  W  W25  1  0.416636  0.375086  0.499975  1
  W  W26  1  0.500060  0.500131  0.499987  1
  W  W27  1  0.583333  0.624967  0.500011  1
  W  W28  1  0.666430  0.749956  0.499972  1
  W  W29  1  0.749726  0.874773  0.499921  1
  W  W30  1  0.333264  0.000212  0.499934  1
  W  W31  1  0.416580  0.124966  0.499963  1
  W  W32  1  0.500015  0.249995  0.499987  1
  W  W33  1  0.583333  0.375051  0.499996  1
  W  W34  1  0.666607  0.500131  0.499987  1
  W  W35  1  0.749909  0.625014  0.500039  1
  W  W36  1  0.833077  0.750034  0.500092  1
  W  W37  1  0.915826  0.875406  0.500493  1
  W  W38  1  0.500075  -0.000103  0.499986  1
  W  W39  1  0.583333  0.124838  0.499998  1
  W  W40  1  0.666652  0.249995  0.499987  1
  W  W41  1  0.750031  0.375086  0.499975  1
  W  W42  1  0.833197  0.499889  0.499965  1
  W  W43  1  0.916585  0.624840  0.500093  1
  W  W44  1  0.666591  -0.000103  0.499986  1
  W  W45  1  0.750087  0.124966  0.499963  1
  W  W46  1  0.833412  0.249994  0.499978  1
  W  W47  1  0.916635  0.375070  0.499963  1
  W  W48  1  0.833403  0.000212  0.499934  1
  W  W49  1  0.916596  0.125180  0.499972  1
  S  S50  1  0.167247  0.916509  0.389591  1
  S  S51  1  0.083333  0.541186  0.389408  1
  S  S52  1  0.166222  0.666324  0.389592  1
  S  S53  1  0.250171  0.792164  0.389619  1
  S  S54  1  0.333873  0.916862  0.389379  1
  S  S55  1  0.083333  0.291712  0.389248  1
  S  S56  1  0.166673  0.416631  0.389222  1
  S  S57  1  0.250200  0.541607  0.389173  1
  S  S58  1  0.333590  0.666559  0.389211  1
  S  S59  1  0.416914  0.791519  0.389135  1
  S  S60  1  0.500126  0.916565  0.389138  1
  S  S61  1  0.083333  0.041886  0.389203  1
  S  S62  1  0.166639  0.166736  0.389280  1
  S  S63  1  0.249938  0.291718  0.389339  1
  S  S64  1  0.333339  0.416657  0.389211  1
  S  S65  1  0.416699  0.541727  0.389248  1
  S  S66  1  0.500074  0.666643  0.389188  1
  S  S67  1  0.583333  0.791609  0.388979  1
  S  S68  1  0.666541  0.916565  0.389138  1
  S  S69  1  0.249986  0.041837  0.389177  1
  S  S70  1  0.333331  0.166702  0.389217  1
  S  S71  1  0.416626  0.291681  0.389463  1
  S  S72  1  0.499992  0.416788  0.389411  1
  S  S73  1  0.583333  0.541758  0.389201  1
  S  S74  1  0.666593  0.666643  0.389188  1
  S  S75  1  0.749753  0.791519  0.389135  1
  S  S76  1  0.832794  0.916862  0.389379  1
  S  S77  1  0.416743  0.041619  0.389236  1
  S  S78  1  0.499972  0.166565  0.389440  1
  S  S79  1  0.583333  0.291683  0.389440  1
  S  S80  1  0.666675  0.416788  0.389411  1
  S  S81  1  0.749968  0.541727  0.389248  1
  S  S82  1  0.833077  0.666559  0.389211  1
  S  S83  1  0.916496  0.792164  0.389619  1
  S  S84  1  -0.000580  0.916509  0.389591  1
  S  S85  1  0.583333  0.041524  0.389247  1
  S  S86  1  0.666695  0.166565  0.389440  1
  S  S87  1  0.750040  0.291681  0.389463  1
  S  S88  1  0.833327  0.416657  0.389211  1
  S  S89  1  0.916467  0.541607  0.389173  1
  S  S90  1  0.000444  0.666324  0.389592  1
  S  S91  1  0.749924  0.041619  0.389236  1
  S  S92  1  0.833336  0.166702  0.389217  1
  S  S93  1  0.916729  0.291718  0.389339  1
  S  S94  1  -0.000007  0.416631  0.389222  1
  S  S95  1  0.916681  0.041837  0.389177  1
  S  S96  1  0.000028  0.166736  0.389280  1
  S  S97  1  0.083333  0.791690  0.610836  1
  S  S98  1  0.167248  0.917066  0.611451  1
  S  S99  1  0.083333  0.540858  0.610809  1
  S  S100  1  0.166790  0.666046  0.611449  1
  S  S101  1  0.250698  0.791885  0.611448  1
  S  S102  1  0.334187  0.917027  0.610842  1
  S  S103  1  0.083333  0.291711  0.610759  1
  S  S104  1  0.166690  0.416628  0.610700  1
  S  S105  1  0.250287  0.541487  0.610740  1
  S  S106  1  0.333452  0.666626  0.610726  1
  S  S107  1  0.417055  0.791528  0.610763  1
  S  S108  1  0.500143  0.916554  0.610750  1
  S  S109  1  0.083333  0.041767  0.610740  1
  S  S110  1  0.166684  0.166727  0.610718  1
  S  S111  1  0.249945  0.291732  0.610634  1
  S  S112  1  0.333339  0.416658  0.610732  1
  S  S113  1  0.416674  0.541681  0.610752  1
  S  S114  1  0.500089  0.666691  0.610811  1
  S  S115  1  0.583333  0.791621  0.610917  1
  S  S116  1  0.666524  0.916554  0.610750  1
  S  S117  1  0.250072  0.041955  0.610742  1
  S  S118  1  0.333331  0.166704  0.610731  1
  S  S119  1  0.416616  0.291684  0.610517  1
  S  S120  1  0.499988  0.416779  0.610577  1
  S  S121  1  0.583333  0.541749  0.610801  1
  S  S122  1  0.666578  0.666691  0.610811  1
  S  S123  1  0.749611  0.791528  0.610763  1
  S  S124  1  0.832480  0.917027  0.610842  1
  S  S125  1  0.416746  0.041632  0.610685  1
  S  S126  1  0.499958  0.166565  0.610538  1
  S  S127  1  0.583333  0.291682  0.610550  1
  S  S128  1  0.666679  0.416779  0.610577  1
  S  S129  1  0.749992  0.541681  0.610752  1
  S  S130  1  0.833214  0.666626  0.610726  1
  S  S131  1  0.915969  0.791885  0.611448  1
  S  S132  1  -0.000581  0.917066  0.611451  1
  S  S133  1  0.583333  0.041517  0.610755  1
  S  S134  1  0.666709  0.166565  0.610538  1
  S  S135  1  0.750050  0.291684  0.610517  1
  S  S136  1  0.833328  0.416658  0.610732  1
  S  S137  1  0.916379  0.541487  0.610740  1
  S  S138  1  -0.000124  0.666046  0.611449  1
  S  S139  1  0.749920  0.041632  0.610685  1
  S  S140  1  0.833335  0.166704  0.610731  1
  S  S141  1  0.916721  0.291732  0.610634  1
  S  S142  1  -0.000023  0.416628  0.610700  1
  S  S143  1  0.916594  0.041955  0.610742  1
  S  S144  1  -0.000017  0.166727  0.610718  1
