# 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  0.791675  0.375895  1
  W  W2  1  -0.000510  0.749752  0.500403  1
  W  W3  1  0.083333  0.875504  0.500405  1
  W  W4  1  0.000019  0.499885  0.500024  1
  W  W5  1  0.083333  0.624944  0.500355  1
  W  W6  1  0.167177  0.749752  0.500403  1
  W  W7  1  0.250053  0.875038  0.500352  1
  W  W8  1  -0.000029  0.249906  0.499970  1
  W  W9  1  0.083333  0.374869  0.499955  1
  W  W10  1  0.166648  0.499885  0.500024  1
  W  W11  1  0.250040  0.624760  0.500352  1
  W  W12  1  0.333598  0.750122  0.500329  1
  W  W13  1  0.416743  0.875121  0.500015  1
  W  W14  1  -0.000219  0.000141  0.500346  1
  W  W15  1  0.083333  0.124987  0.500025  1
  W  W16  1  0.166696  0.249906  0.499970  1
  W  W17  1  0.249983  0.374882  0.499950  1
  W  W18  1  0.333269  0.499926  0.499942  1
  W  W19  1  0.416704  0.625006  0.500027  1
  W  W20  1  0.500012  0.750149  0.499918  1
  W  W21  1  0.583333  0.875171  0.499908  1
  W  W22  1  0.166885  0.000141  0.500346  1
  W  W23  1  0.250096  0.124955  0.499941  1
  W  W24  1  0.333366  0.249967  0.499967  1
  W  W25  1  0.416671  0.374953  0.499971  1
  W  W26  1  0.499986  0.499992  0.499976  1
  W  W27  1  0.583333  0.625080  0.499944  1
  W  W28  1  0.666655  0.750149  0.499918  1
  W  W29  1  0.749924  0.875121  0.500015  1
  W  W30  1  0.333425  0.000049  0.500024  1
  W  W31  1  0.416748  0.125031  0.499951  1
  W  W32  1  0.500012  0.249997  0.499992  1
  W  W33  1  0.583333  0.374996  0.499993  1
  W  W34  1  0.666681  0.499992  0.499976  1
  W  W35  1  0.749963  0.625006  0.500027  1
  W  W36  1  0.833068  0.750122  0.500329  1
  W  W37  1  0.916614  0.875038  0.500352  1
  W  W38  1  0.500042  0.000098  0.499944  1
  W  W39  1  0.583333  0.125061  0.499982  1
  W  W40  1  0.666655  0.249997  0.499992  1
  W  W41  1  0.749996  0.374953  0.499971  1
  W  W42  1  0.833398  0.499926  0.499942  1
  W  W43  1  0.916626  0.624760  0.500352  1
  W  W44  1  0.666625  0.000098  0.499944  1
  W  W45  1  0.749919  0.125031  0.499951  1
  W  W46  1  0.833301  0.249967  0.499967  1
  W  W47  1  0.916683  0.374882  0.499950  1
  W  W48  1  0.833242  0.000049  0.500024  1
  W  W49  1  0.916571  0.124955  0.499941  1
  S  S50  1  0.166187  0.915798  0.389857  1
  S  S51  1  0.083333  0.541693  0.389385  1
  S  S52  1  0.166051  0.667454  0.389858  1
  S  S53  1  0.248903  0.791744  0.389863  1
  S  S54  1  0.333287  0.916665  0.389372  1
  S  S55  1  0.083333  0.291557  0.389266  1
  S  S56  1  0.166645  0.416587  0.389239  1
  S  S57  1  0.249895  0.541734  0.389244  1
  S  S58  1  0.333244  0.666727  0.389522  1
  S  S59  1  0.416553  0.791760  0.389229  1
  S  S60  1  0.499992  0.916772  0.389187  1
  S  S61  1  0.083333  0.041544  0.389503  1
  S  S62  1  0.166681  0.166582  0.389251  1
  S  S63  1  0.250002  0.291578  0.389234  1
  S  S64  1  0.333306  0.416603  0.389246  1
  S  S65  1  0.416636  0.541678  0.389277  1
  S  S66  1  0.499978  0.666737  0.389262  1
  S  S67  1  0.583333  0.791807  0.389193  1
  S  S68  1  0.666674  0.916772  0.389187  1
  S  S69  1  0.249975  0.041539  0.389222  1
  S  S70  1  0.333387  0.166644  0.389224  1
  S  S71  1  0.416683  0.291639  0.389246  1
  S  S72  1  0.499995  0.416663  0.389269  1
  S  S73  1  0.583333  0.541697  0.389295  1
  S  S74  1  0.666689  0.666737  0.389262  1
  S  S75  1  0.750113  0.791760  0.389229  1
  S  S76  1  0.833380  0.916665  0.389372  1
  S  S77  1  0.416693  0.041697  0.389213  1
  S  S78  1  0.500031  0.166694  0.389228  1
  S  S79  1  0.583333  0.291670  0.389269  1
  S  S80  1  0.666672  0.416663  0.389269  1
  S  S81  1  0.750031  0.541678  0.389277  1
  S  S82  1  0.833422  0.666727  0.389522  1
  S  S83  1  0.917764  0.791744  0.389863  1
  S  S84  1  0.000480  0.915798  0.389857  1
  S  S85  1  0.583333  0.041748  0.389212  1
  S  S86  1  0.666635  0.166694  0.389228  1
  S  S87  1  0.749984  0.291639  0.389246  1
  S  S88  1  0.833361  0.416603  0.389246  1
  S  S89  1  0.916772  0.541734  0.389244  1
  S  S90  1  0.000616  0.667454  0.389858  1
  S  S91  1  0.749973  0.041697  0.389213  1
  S  S92  1  0.833280  0.166644  0.389224  1
  S  S93  1  0.916664  0.291578  0.389234  1
  S  S94  1  0.000022  0.416587  0.389239  1
  S  S95  1  0.916692  0.041539  0.389222  1
  S  S96  1  -0.000014  0.166582  0.389251  1
  S  S97  1  0.083333  0.791664  0.609894  1
  S  S98  1  0.166623  0.917051  0.611885  1
  S  S99  1  0.083333  0.541493  0.610936  1
  S  S100  1  0.167077  0.666506  0.611877  1
  S  S101  1  0.250380  0.791451  0.611877  1
  S  S102  1  0.333477  0.916766  0.610948  1
  S  S103  1  0.083333  0.291558  0.610695  1
  S  S104  1  0.166657  0.416556  0.610682  1
  S  S105  1  0.249993  0.541464  0.610832  1
  S  S106  1  0.333405  0.666653  0.610817  1
  S  S107  1  0.416856  0.791815  0.610822  1
  S  S108  1  0.500041  0.916774  0.610704  1
  S  S109  1  0.083333  0.041710  0.610843  1
  S  S110  1  0.166723  0.166595  0.610687  1
  S  S111  1  0.250009  0.291591  0.610712  1
  S  S112  1  0.333305  0.416602  0.610663  1
  S  S113  1  0.416626  0.541640  0.610667  1
  S  S114  1  0.500017  0.666764  0.610657  1
  S  S115  1  0.583333  0.791802  0.610633  1
  S  S116  1  0.666625  0.916774  0.610704  1
  S  S117  1  0.250192  0.041749  0.610840  1
  S  S118  1  0.333384  0.166643  0.610681  1
  S  S119  1  0.416671  0.291642  0.610719  1
  S  S120  1  0.499988  0.416662  0.610702  1
  S  S121  1  0.583333  0.541713  0.610663  1
  S  S122  1  0.666650  0.666764  0.610657  1
  S  S123  1  0.749810  0.791815  0.610822  1
  S  S124  1  0.833190  0.916766  0.610948  1
  S  S125  1  0.416727  0.041714  0.610701  1
  S  S126  1  0.500017  0.166684  0.610743  1
  S  S127  1  0.583333  0.291669  0.610722  1
  S  S128  1  0.666678  0.416662  0.610702  1
  S  S129  1  0.750040  0.541640  0.610667  1
  S  S130  1  0.833262  0.666653  0.610817  1
  S  S131  1  0.916287  0.791451  0.611877  1
  S  S132  1  0.000043  0.917051  0.611885  1
  S  S133  1  0.583333  0.041730  0.610722  1
  S  S134  1  0.666650  0.166684  0.610743  1
  S  S135  1  0.749995  0.291642  0.610719  1
  S  S136  1  0.833362  0.416602  0.610663  1
  S  S137  1  0.916674  0.541464  0.610832  1
  S  S138  1  -0.000411  0.666506  0.611877  1
  S  S139  1  0.749939  0.041714  0.610701  1
  S  S140  1  0.833282  0.166643  0.610681  1
  S  S141  1  0.916658  0.291591  0.610712  1
  S  S142  1  0.000010  0.416556  0.610682  1
  S  S143  1  0.916475  0.041749  0.610840  1
  S  S144  1  -0.000057  0.166595  0.610687  1
