# 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  0.791699  0.379161  1
  W  W2  1  -0.000960  0.749513  0.501017  1
  W  W3  1  0.083333  0.876113  0.501103  1
  W  W4  1  -0.000261  0.499904  0.499938  1
  W  W5  1  0.083333  0.624291  0.500589  1
  W  W6  1  0.167627  0.749513  0.501017  1
  W  W7  1  0.250710  0.875356  0.500573  1
  W  W8  1  0.000030  0.250067  0.500003  1
  W  W9  1  0.083333  0.375016  0.500007  1
  W  W10  1  0.166927  0.499904  0.499938  1
  W  W11  1  0.250112  0.624749  0.500068  1
  W  W12  1  0.333657  0.750058  0.500066  1
  W  W13  1  0.416986  0.874833  0.499914  1
  W  W14  1  -0.000211  0.000217  0.500092  1
  W  W15  1  0.083333  0.124904  0.500012  1
  W  W16  1  0.166637  0.250067  0.500003  1
  W  W17  1  0.250042  0.374976  0.499960  1
  W  W18  1  0.333505  0.500017  0.499931  1
  W  W19  1  0.416552  0.625094  0.500034  1
  W  W20  1  0.500203  0.749908  0.499939  1
  W  W21  1  0.583333  0.874830  0.499918  1
  W  W22  1  0.166878  0.000217  0.500092  1
  W  W23  1  0.249942  0.125141  0.499927  1
  W  W24  1  0.333293  0.250007  0.499976  1
  W  W25  1  0.416595  0.375092  0.499975  1
  W  W26  1  0.500115  0.500076  0.499999  1
  W  W27  1  0.583333  0.625082  0.500029  1
  W  W28  1  0.666464  0.749908  0.499939  1
  W  W29  1  0.749680  0.874833  0.499914  1
  W  W30  1  0.333299  0.000198  0.499938  1
  W  W31  1  0.416683  0.125038  0.499961  1
  W  W32  1  0.499943  0.249984  0.499993  1
  W  W33  1  0.583333  0.375177  0.499988  1
  W  W34  1  0.666552  0.500076  0.499999  1
  W  W35  1  0.750114  0.625094  0.500034  1
  W  W36  1  0.833009  0.750058  0.500066  1
  W  W37  1  0.915956  0.875356  0.500573  1
  W  W38  1  0.499949  -0.000063  0.499988  1
  W  W39  1  0.583333  0.124844  0.500006  1
  W  W40  1  0.666724  0.249984  0.499993  1
  W  W41  1  0.750072  0.375092  0.499975  1
  W  W42  1  0.833161  0.500017  0.499931  1
  W  W43  1  0.916554  0.624749  0.500068  1
  W  W44  1  0.666718  -0.000063  0.499988  1
  W  W45  1  0.749983  0.125038  0.499961  1
  W  W46  1  0.833373  0.250007  0.499976  1
  W  W47  1  0.916625  0.374976  0.499960  1
  W  W48  1  0.833367  0.000198  0.499938  1
  W  W49  1  0.916724  0.125141  0.499927  1
  S  S50  1  0.167180  0.916464  0.389638  1
  S  S51  1  0.083333  0.541231  0.389464  1
  S  S52  1  0.166180  0.666344  0.389659  1
  S  S53  1  0.250104  0.792157  0.389659  1
  S  S54  1  0.333801  0.916821  0.389466  1
  S  S55  1  0.083333  0.291674  0.389251  1
  S  S56  1  0.166699  0.416601  0.389171  1
  S  S57  1  0.250145  0.541579  0.389080  1
  S  S58  1  0.333475  0.666605  0.389026  1
  S  S59  1  0.416914  0.791544  0.389063  1
  S  S60  1  0.500135  0.916584  0.389078  1
  S  S61  1  0.083333  0.041781  0.389055  1
  S  S62  1  0.166599  0.166686  0.389214  1
  S  S63  1  0.249935  0.291668  0.389262  1
  S  S64  1  0.333325  0.416686  0.389203  1
  S  S65  1  0.416717  0.541765  0.389216  1
  S  S66  1  0.500013  0.666621  0.389131  1
  S  S67  1  0.583333  0.791606  0.388951  1
  S  S68  1  0.666531  0.916584  0.389078  1
  S  S69  1  0.250010  0.041797  0.389077  1
  S  S70  1  0.333312  0.166673  0.389225  1
  S  S71  1  0.416628  0.291692  0.389374  1
  S  S72  1  0.499968  0.416785  0.389325  1
  S  S73  1  0.583333  0.541806  0.389189  1
  S  S74  1  0.666654  0.666621  0.389131  1
  S  S75  1  0.749753  0.791544  0.389063  1
  S  S76  1  0.832865  0.916821  0.389466  1
  S  S77  1  0.416712  0.041656  0.389165  1
  S  S78  1  0.499998  0.166584  0.389339  1
  S  S79  1  0.583333  0.291698  0.389485  1
  S  S80  1  0.666699  0.416785  0.389325  1
  S  S81  1  0.749950  0.541765  0.389216  1
  S  S82  1  0.833191  0.666605  0.389026  1
  S  S83  1  0.916563  0.792157  0.389659  1
  S  S84  1  -0.000514  0.916464  0.389638  1
  S  S85  1  0.583333  0.041523  0.389272  1
  S  S86  1  0.666669  0.166584  0.389339  1
  S  S87  1  0.750039  0.291692  0.389374  1
  S  S88  1  0.833342  0.416686  0.389203  1
  S  S89  1  0.916522  0.541579  0.389080  1
  S  S90  1  0.000487  0.666344  0.389659  1
  S  S91  1  0.749955  0.041656  0.389165  1
  S  S92  1  0.833354  0.166673  0.389225  1
  S  S93  1  0.916732  0.291668  0.389262  1
  S  S94  1  -0.000033  0.416601  0.389171  1
  S  S95  1  0.916656  0.041797  0.389077  1
  S  S96  1  0.000067  0.166686  0.389214  1
  S  S97  1  0.083333  0.791689  0.611433  1
  S  S98  1  0.167164  0.917073  0.611455  1
  S  S99  1  0.083333  0.540855  0.610821  1
  S  S100  1  0.166846  0.666114  0.611393  1
  S  S101  1  0.250653  0.791817  0.611380  1
  S  S102  1  0.334163  0.917019  0.610800  1
  S  S103  1  0.083333  0.291672  0.610769  1
  S  S104  1  0.166731  0.416584  0.610755  1
  S  S105  1  0.250238  0.541473  0.610843  1
  S  S106  1  0.333348  0.666684  0.610833  1
  S  S107  1  0.417035  0.791546  0.610820  1
  S  S108  1  0.500169  0.916566  0.610801  1
  S  S109  1  0.083333  0.041673  0.610839  1
  S  S110  1  0.166649  0.166660  0.610762  1
  S  S111  1  0.249948  0.291681  0.610718  1
  S  S112  1  0.333318  0.416693  0.610729  1
  S  S113  1  0.416679  0.541726  0.610775  1
  S  S114  1  0.500019  0.666683  0.610853  1
  S  S115  1  0.583333  0.791619  0.610922  1
  S  S116  1  0.666497  0.916566  0.610801  1
  S  S117  1  0.250090  0.041918  0.610852  1
  S  S118  1  0.333305  0.166666  0.610711  1
  S  S119  1  0.416614  0.291697  0.610612  1
  S  S120  1  0.499958  0.416771  0.610672  1
  S  S121  1  0.583333  0.541788  0.610839  1
  S  S122  1  0.666647  0.666683  0.610853  1
  S  S123  1  0.749632  0.791546  0.610820  1
  S  S124  1  0.832504  0.917019  0.610800  1
  S  S125  1  0.416724  0.041688  0.610756  1
  S  S126  1  0.499974  0.166587  0.610646  1
  S  S127  1  0.583333  0.291700  0.610510  1
  S  S128  1  0.666708  0.416771  0.610672  1
  S  S129  1  0.749988  0.541726  0.610775  1
  S  S130  1  0.833318  0.666684  0.610833  1
  S  S131  1  0.916014  0.791817  0.611380  1
  S  S132  1  -0.000498  0.917073  0.611455  1
  S  S133  1  0.583333  0.041515  0.610729  1
  S  S134  1  0.666693  0.166587  0.610646  1
  S  S135  1  0.750053  0.291697  0.610612  1
  S  S136  1  0.833349  0.416693  0.610729  1
  S  S137  1  0.916429  0.541473  0.610843  1
  S  S138  1  -0.000180  0.666114  0.611393  1
  S  S139  1  0.749943  0.041688  0.610756  1
  S  S140  1  0.833362  0.166666  0.610711  1
  S  S141  1  0.916719  0.291681  0.610718  1
  S  S142  1  -0.000064  0.416584  0.610755  1
  S  S143  1  0.916576  0.041918  0.610852  1
  S  S144  1  0.000017  0.166660  0.610762  1
