# 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  0.791563  0.379770  1
  W  W2  1  -0.001597  0.749267  0.501071  1
  W  W3  1  0.083333  0.876504  0.501001  1
  W  W4  1  -0.000317  0.499827  0.499936  1
  W  W5  1  0.083333  0.624250  0.500438  1
  W  W6  1  0.168263  0.749267  0.501071  1
  W  W7  1  0.250775  0.875365  0.500489  1
  W  W8  1  -0.000002  0.250220  0.499987  1
  W  W9  1  0.083333  0.374961  0.499946  1
  W  W10  1  0.166984  0.499827  0.499935  1
  W  W11  1  0.250191  0.624718  0.500116  1
  W  W12  1  0.333693  0.749953  0.500123  1
  W  W13  1  0.417000  0.874863  0.499957  1
  W  W14  1  -0.000195  0.000310  0.500105  1
  W  W15  1  0.083333  0.125362  0.500010  1
  W  W16  1  0.166669  0.250220  0.499987  1
  W  W17  1  0.250164  0.375011  0.499944  1
  W  W18  1  0.333580  0.499691  0.499978  1
  W  W19  1  0.416932  0.624787  0.500026  1
  W  W20  1  0.500276  0.749858  0.499963  1
  W  W21  1  0.583333  0.874892  0.499885  1
  W  W22  1  0.166861  0.000310  0.500105  1
  W  W23  1  0.250211  0.125374  0.499974  1
  W  W24  1  0.333413  0.250095  0.499970  1
  W  W25  1  0.416762  0.374956  0.499969  1
  W  W26  1  0.500136  0.499875  0.499993  1
  W  W27  1  0.583334  0.624736  0.499999  1
  W  W28  1  0.666390  0.749858  0.499963  1
  W  W29  1  0.749667  0.874863  0.499957  1
  W  W30  1  0.333428  0.000343  0.499949  1
  W  W31  1  0.416701  0.125144  0.499937  1
  W  W32  1  0.500114  0.250039  0.499982  1
  W  W33  1  0.583333  0.374887  0.500002  1
  W  W34  1  0.666531  0.499875  0.499993  1
  W  W35  1  0.749735  0.624786  0.500026  1
  W  W36  1  0.832973  0.749953  0.500123  1
  W  W37  1  0.915892  0.875365  0.500489  1
  W  W38  1  0.500155  0.000051  0.499945  1
  W  W39  1  0.583333  0.125032  0.499979  1
  W  W40  1  0.666553  0.250039  0.499982  1
  W  W41  1  0.749905  0.374956  0.499969  1
  W  W42  1  0.833086  0.499691  0.499978  1
  W  W43  1  0.916476  0.624718  0.500116  1
  W  W44  1  0.666512  0.000051  0.499945  1
  W  W45  1  0.749965  0.125144  0.499937  1
  W  W46  1  0.833254  0.250095  0.499970  1
  W  W47  1  0.916503  0.375011  0.499944  1
  W  W48  1  0.833238  0.000343  0.499949  1
  W  W49  1  0.916456  0.125374  0.499974  1
  S  S50  1  0.167174  0.916558  0.389738  1
  S  S51  1  0.083333  0.541127  0.389460  1
  S  S52  1  0.166345  0.666390  0.389712  1
  S  S53  1  0.250167  0.792072  0.389726  1
  S  S54  1  0.333898  0.916941  0.389479  1
  S  S55  1  0.083333  0.291765  0.389113  1
  S  S56  1  0.166765  0.416523  0.389156  1
  S  S57  1  0.250325  0.541438  0.389250  1
  S  S58  1  0.333759  0.666423  0.389364  1
  S  S59  1  0.416992  0.791525  0.389244  1
  S  S60  1  0.500149  0.916691  0.389128  1
  S  S61  1  0.083333  0.042133  0.389375  1
  S  S62  1  0.166718  0.166948  0.389217  1
  S  S63  1  0.250082  0.291733  0.389156  1
  S  S64  1  0.333525  0.416501  0.389053  1
  S  S65  1  0.416866  0.541475  0.389192  1
  S  S66  1  0.500159  0.666467  0.389172  1
  S  S67  1  0.583333  0.791565  0.388997  1
  S  S68  1  0.666517  0.916691  0.389128  1
  S  S69  1  0.250113  0.042040  0.389268  1
  S  S70  1  0.333474  0.166899  0.389064  1
  S  S71  1  0.416789  0.291663  0.389176  1
  S  S72  1  0.500078  0.416571  0.389164  1
  S  S73  1  0.583333  0.541484  0.389091  1
  S  S74  1  0.666508  0.666468  0.389171  1
  S  S75  1  0.749674  0.791525  0.389244  1
  S  S76  1  0.832769  0.916941  0.389479  1
  S  S77  1  0.416857  0.041836  0.389173  1
  S  S78  1  0.500053  0.166740  0.389170  1
  S  S79  1  0.583333  0.291662  0.389100  1
  S  S80  1  0.666589  0.416571  0.389164  1
  S  S81  1  0.749801  0.541475  0.389192  1
  S  S82  1  0.832907  0.666423  0.389364  1
  S  S83  1  0.916500  0.792072  0.389726  1
  S  S84  1  -0.000507  0.916558  0.389738  1
  S  S85  1  0.583333  0.041760  0.389102  1
  S  S86  1  0.666613  0.166740  0.389170  1
  S  S87  1  0.749878  0.291663  0.389176  1
  S  S88  1  0.833142  0.416501  0.389053  1
  S  S89  1  0.916341  0.541438  0.389250  1
  S  S90  1  0.000322  0.666390  0.389712  1
  S  S91  1  0.749810  0.041836  0.389173  1
  S  S92  1  0.833193  0.166899  0.389064  1
  S  S93  1  0.916585  0.291733  0.389156  1
  S  S94  1  -0.000098  0.416523  0.389156  1
  S  S95  1  0.916554  0.042040  0.389268  1
  S  S96  1  -0.000051  0.166948  0.389217  1
  S  S97  1  0.083333  0.791676  0.610334  1
  S  S98  1  0.167256  0.917220  0.611448  1
  S  S99  1  0.083333  0.540863  0.610753  1
  S  S100  1  0.166900  0.665942  0.611474  1
  S  S101  1  0.250863  0.791842  0.611571  1
  S  S102  1  0.334154  0.917088  0.610807  1
  S  S103  1  0.083333  0.291779  0.610849  1
  S  S104  1  0.166765  0.416504  0.610734  1
  S  S105  1  0.250394  0.541310  0.610684  1
  S  S106  1  0.333648  0.666467  0.610636  1
  S  S107  1  0.417160  0.791522  0.610690  1
  S  S108  1  0.500206  0.916698  0.610727  1
  S  S109  1  0.083333  0.042028  0.610592  1
  S  S110  1  0.166763  0.166946  0.610759  1
  S  S111  1  0.250089  0.291755  0.610776  1
  S  S112  1  0.333515  0.416493  0.610857  1
  S  S113  1  0.416843  0.541439  0.610804  1
  S  S114  1  0.500175  0.666515  0.610799  1
  S  S115  1  0.583333  0.791591  0.610827  1
  S  S116  1  0.666461  0.916698  0.610727  1
  S  S117  1  0.250197  0.042158  0.610655  1
  S  S118  1  0.333489  0.166893  0.610839  1
  S  S119  1  0.416776  0.291664  0.610789  1
  S  S120  1  0.500072  0.416556  0.610814  1
  S  S121  1  0.583333  0.541491  0.610915  1
  S  S122  1  0.666492  0.666515  0.610799  1
  S  S123  1  0.749507  0.791522  0.610690  1
  S  S124  1  0.832512  0.917088  0.610807  1
  S  S125  1  0.416896  0.041847  0.610723  1
  S  S126  1  0.500040  0.166722  0.610776  1
  S  S127  1  0.583333  0.291653  0.610890  1
  S  S128  1  0.666595  0.416556  0.610814  1
  S  S129  1  0.749824  0.541439  0.610804  1
  S  S130  1  0.833018  0.666467  0.610636  1
  S  S131  1  0.915803  0.791842  0.611571  1
  S  S132  1  -0.000589  0.917220  0.611448  1
  S  S133  1  0.583333  0.041738  0.610825  1
  S  S134  1  0.666626  0.166722  0.610776  1
  S  S135  1  0.749891  0.291664  0.610789  1
  S  S136  1  0.833152  0.416493  0.610857  1
  S  S137  1  0.916273  0.541310  0.610684  1
  S  S138  1  -0.000233  0.665942  0.611474  1
  S  S139  1  0.749771  0.041847  0.610723  1
  S  S140  1  0.833178  0.166893  0.610839  1
  S  S141  1  0.916577  0.291755  0.610776  1
  S  S142  1  -0.000098  0.416504  0.610734  1
  S  S143  1  0.916470  0.042158  0.610655  1
  S  S144  1  -0.000096  0.166946  0.610759  1
