# 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  0.791657  0.380195  1
  W  W2  1  -0.001531  0.749250  0.500943  1
  W  W3  1  0.083333  0.876549  0.500921  1
  W  W4  1  -0.000319  0.499938  0.499927  1
  W  W5  1  0.083333  0.624206  0.500445  1
  W  W6  1  0.168198  0.749250  0.500943  1
  W  W7  1  0.250852  0.875406  0.500457  1
  W  W8  1  0.000057  0.250118  0.499994  1
  W  W9  1  0.083333  0.374976  0.499982  1
  W  W10  1  0.166985  0.499938  0.499927  1
  W  W11  1  0.250100  0.624834  0.500103  1
  W  W12  1  0.333600  0.750017  0.500101  1
  W  W13  1  0.416939  0.874778  0.499920  1
  W  W14  1  -0.000137  0.000176  0.500105  1
  W  W15  1  0.083333  0.125147  0.500033  1
  W  W16  1  0.166610  0.250118  0.499994  1
  W  W17  1  0.250053  0.375072  0.499964  1
  W  W18  1  0.333486  0.499829  0.499984  1
  W  W19  1  0.416821  0.624965  0.500050  1
  W  W20  1  0.500261  0.749953  0.499985  1
  W  W21  1  0.583333  0.874849  0.499922  1
  W  W22  1  0.166803  0.000176  0.500105  1
  W  W23  1  0.250125  0.125222  0.499987  1
  W  W24  1  0.333280  0.250011  0.499979  1
  W  W25  1  0.416655  0.375061  0.499975  1
  W  W26  1  0.500073  0.500095  0.499988  1
  W  W27  1  0.583333  0.624919  0.500007  1
  W  W28  1  0.666406  0.749953  0.499985  1
  W  W29  1  0.749728  0.874778  0.499920  1
  W  W30  1  0.333277  0.000235  0.499928  1
  W  W31  1  0.416581  0.124982  0.499960  1
  W  W32  1  0.500046  0.250000  0.499986  1
  W  W33  1  0.583333  0.375007  0.499999  1
  W  W34  1  0.666594  0.500095  0.499988  1
  W  W35  1  0.749845  0.624965  0.500050  1
  W  W36  1  0.833066  0.750017  0.500101  1
  W  W37  1  0.915814  0.875406  0.500457  1
  W  W38  1  0.500107  -0.000085  0.499978  1
  W  W39  1  0.583333  0.124873  0.499992  1
  W  W40  1  0.666621  0.250000  0.499986  1
  W  W41  1  0.750012  0.375061  0.499975  1
  W  W42  1  0.833181  0.499829  0.499984  1
  W  W43  1  0.916567  0.624834  0.500103  1
  W  W44  1  0.666560  -0.000085  0.499978  1
  W  W45  1  0.750085  0.124982  0.499960  1
  W  W46  1  0.833387  0.250011  0.499979  1
  W  W47  1  0.916614  0.375072  0.499964  1
  W  W48  1  0.833389  0.000235  0.499928  1
  W  W49  1  0.916541  0.125222  0.499987  1
  S  S50  1  0.167249  0.916552  0.389592  1
  S  S51  1  0.083333  0.541177  0.389401  1
  S  S52  1  0.166277  0.666314  0.389587  1
  S  S53  1  0.250212  0.792133  0.389610  1
  S  S54  1  0.333883  0.916881  0.389374  1
  S  S55  1  0.083333  0.291722  0.389235  1
  S  S56  1  0.166686  0.416615  0.389229  1
  S  S57  1  0.250246  0.541582  0.389210  1
  S  S58  1  0.333657  0.666521  0.389281  1
  S  S59  1  0.416939  0.791507  0.389175  1
  S  S60  1  0.500129  0.916580  0.389154  1
  S  S61  1  0.083333  0.041958  0.389280  1
  S  S62  1  0.166662  0.166774  0.389295  1
  S  S63  1  0.249962  0.291725  0.389326  1
  S  S64  1  0.333370  0.416620  0.389187  1
  S  S65  1  0.416729  0.541678  0.389262  1
  S  S66  1  0.500100  0.666621  0.389208  1
  S  S67  1  0.583333  0.791614  0.388994  1
  S  S68  1  0.666538  0.916580  0.389154  1
  S  S69  1  0.249994  0.041886  0.389213  1
  S  S70  1  0.333360  0.166743  0.389192  1
  S  S71  1  0.416654  0.291674  0.389425  1
  S  S72  1  0.500006  0.416752  0.389385  1
  S  S73  1  0.583333  0.541712  0.389189  1
  S  S74  1  0.666567  0.666621  0.389208  1
  S  S75  1  0.749727  0.791507  0.389175  1
  S  S76  1  0.832784  0.916881  0.389374  1
  S  S77  1  0.416765  0.041646  0.389241  1
  S  S78  1  0.499973  0.166587  0.389409  1
  S  S79  1  0.583333  0.291678  0.389370  1
  S  S80  1  0.666661  0.416752  0.389385  1
  S  S81  1  0.749938  0.541678  0.389262  1
  S  S82  1  0.833010  0.666521  0.389281  1
  S  S83  1  0.916455  0.792133  0.389610  1
  S  S84  1  -0.000582  0.916552  0.389592  1
  S  S85  1  0.583333  0.041566  0.389231  1
  S  S86  1  0.666693  0.166587  0.389409  1
  S  S87  1  0.750013  0.291674  0.389425  1
  S  S88  1  0.833297  0.416620  0.389187  1
  S  S89  1  0.916420  0.541582  0.389210  1
  S  S90  1  0.000390  0.666314  0.389587  1
  S  S91  1  0.749902  0.041646  0.389241  1
  S  S92  1  0.833307  0.166743  0.389192  1
  S  S93  1  0.916705  0.291725  0.389326  1
  S  S94  1  -0.000020  0.416615  0.389229  1
  S  S95  1  0.916672  0.041886  0.389213  1
  S  S96  1  0.000004  0.166774  0.389295  1
  S  S97  1  0.083333  0.791684  0.610615  1
  S  S98  1  0.167262  0.917079  0.611444  1
  S  S99  1  0.083333  0.540863  0.610783  1
  S  S100  1  0.166796  0.666030  0.611450  1
  S  S101  1  0.250722  0.791889  0.611460  1
  S  S102  1  0.334182  0.917039  0.610823  1
  S  S103  1  0.083333  0.291724  0.610769  1
  S  S104  1  0.166694  0.416621  0.610687  1
  S  S105  1  0.250315  0.541458  0.610701  1
  S  S106  1  0.333510  0.666591  0.610688  1
  S  S107  1  0.417083  0.791526  0.610725  1
  S  S108  1  0.500138  0.916576  0.610733  1
  S  S109  1  0.083333  0.041830  0.610689  1
  S  S110  1  0.166712  0.166774  0.610719  1
  S  S111  1  0.249966  0.291741  0.610647  1
  S  S112  1  0.333372  0.416616  0.610761  1
  S  S113  1  0.416709  0.541629  0.610753  1
  S  S114  1  0.500120  0.666668  0.610801  1
  S  S115  1  0.583333  0.791630  0.610910  1
  S  S116  1  0.666528  0.916576  0.610733  1
  S  S117  1  0.250090  0.041997  0.610696  1
  S  S118  1  0.333369  0.166745  0.610758  1
  S  S119  1  0.416646  0.291675  0.610557  1
  S  S120  1  0.500004  0.416741  0.610603  1
  S  S121  1  0.583333  0.541707  0.610812  1
  S  S122  1  0.666546  0.666668  0.610801  1
  S  S123  1  0.749584  0.791526  0.610725  1
  S  S124  1  0.832485  0.917039  0.610823  1
  S  S125  1  0.416766  0.041650  0.610673  1
  S  S126  1  0.499964  0.166582  0.610569  1
  S  S127  1  0.583333  0.291674  0.610623  1
  S  S128  1  0.666663  0.416741  0.610603  1
  S  S129  1  0.749958  0.541629  0.610753  1
  S  S130  1  0.833157  0.666591  0.610688  1
  S  S131  1  0.915945  0.791889  0.611460  1
  S  S132  1  -0.000595  0.917079  0.611444  1
  S  S133  1  0.583333  0.041555  0.610768  1
  S  S134  1  0.666702  0.166582  0.610569  1
  S  S135  1  0.750020  0.291675  0.610557  1
  S  S136  1  0.833295  0.416616  0.610761  1
  S  S137  1  0.916351  0.541458  0.610701  1
  S  S138  1  -0.000129  0.666030  0.611450  1
  S  S139  1  0.749901  0.041650  0.610673  1
  S  S140  1  0.833298  0.166745  0.610758  1
  S  S141  1  0.916700  0.291741  0.610647  1
  S  S142  1  -0.000028  0.416621  0.610687  1
  S  S143  1  0.916577  0.041997  0.610696  1
  S  S144  1  -0.000045  0.166774  0.610719  1
