# generated using pymatgen
data_IrW47S96
_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   IrW47S96
_chemical_formula_sum   'Ir1 W47 S96'
_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  0.000000  0.779673  0.519724  1
  W  W2  1  0.088582  0.876045  0.506360  1
  W  W3  1  1.000000  0.498533  0.496369  1
  W  W4  1  0.085127  0.623222  0.490772  1
  W  W5  1  0.175695  0.747712  0.502366  1
  W  W6  1  0.252407  0.876074  0.501446  1
  W  W7  1  -0.000000  0.249026  0.500078  1
  W  W8  1  0.083003  0.374216  0.499625  1
  W  W9  1  0.166214  0.498643  0.498577  1
  W  W10  1  0.249906  0.624046  0.498555  1
  W  W11  1  0.334504  0.751365  0.499612  1
  W  W12  1  0.417125  0.875977  0.499456  1
  W  W13  1  1.000000  0.998791  0.502182  1
  W  W14  1  0.084713  0.124529  0.500239  1
  W  W15  1  0.167535  0.248826  0.500066  1
  W  W16  1  0.250630  0.374196  0.500125  1
  W  W17  1  0.333100  0.498466  0.499708  1
  W  W18  1  0.417197  0.625364  0.499544  1
  W  W19  1  0.500000  0.750034  0.499145  1
  W  W20  1  0.582875  0.875976  0.499457  1
  W  W21  1  0.167814  0.000162  0.500977  1
  W  W22  1  0.248866  0.124638  0.499823  1
  W  W23  1  0.333758  0.249547  0.500035  1
  W  W24  1  0.415886  0.375779  0.500224  1
  W  W25  1  0.500000  0.499984  0.500008  1
  W  W26  1  0.582803  0.625364  0.499543  1
  W  W27  1  0.665496  0.751365  0.499612  1
  W  W28  1  0.747594  0.876074  0.501447  1
  W  W29  1  0.332497  -0.000287  0.499839  1
  W  W30  1  0.423870  0.130221  0.499665  1
  W  W31  1  0.500000  0.241996  0.499954  1
  W  W32  1  0.584114  0.375779  0.500224  1
  W  W33  1  0.666900  0.498466  0.499708  1
  W  W34  1  0.750093  0.624046  0.498554  1
  W  W35  1  0.824306  0.747712  0.502366  1
  W  W36  1  0.911419  0.876045  0.506361  1
  W  W37  1  0.500000  0.001449  0.499382  1
  W  W38  1  0.576130  0.130220  0.499667  1
  W  W39  1  0.666242  0.249546  0.500037  1
  W  W40  1  0.749370  0.374196  0.500126  1
  W  W41  1  0.833786  0.498643  0.498577  1
  W  W42  1  0.914873  0.623222  0.490771  1
  W  W43  1  0.667503  -0.000288  0.499841  1
  W  W44  1  0.751135  0.124637  0.499826  1
  W  W45  1  0.832465  0.248826  0.500067  1
  W  W46  1  0.916996  0.374216  0.499626  1
  W  W47  1  0.832186  0.000162  0.500980  1
  W  W48  1  0.915287  0.124529  0.500241  1
  S  S49  1  0.084992  0.788437  0.402581  1
  S  S50  1  0.167485  0.916466  0.390915  1
  S  S51  1  0.084086  0.538494  0.384630  1
  S  S52  1  0.169002  0.666767  0.386726  1
  S  S53  1  0.252316  0.793326  0.388351  1
  S  S54  1  0.334136  0.917249  0.388386  1
  S  S55  1  0.083660  0.290479  0.389711  1
  S  S56  1  0.166894  0.415039  0.388935  1
  S  S57  1  0.250488  0.540360  0.388519  1
  S  S58  1  0.333999  0.666918  0.389088  1
  S  S59  1  0.417410  0.792505  0.388409  1
  S  S60  1  0.500000  0.918252  0.388646  1
  S  S61  1  0.082991  0.040318  0.390551  1
  S  S62  1  0.166853  0.166278  0.388155  1
  S  S63  1  0.250732  0.290840  0.389221  1
  S  S64  1  0.333147  0.415715  0.388276  1
  S  S65  1  0.416530  0.541445  0.389588  1
  S  S66  1  0.500000  0.666676  0.388459  1
  S  S67  1  0.582590  0.792505  0.388409  1
  S  S68  1  0.665865  0.917249  0.388386  1
  S  S69  1  0.249974  0.041712  0.389128  1
  S  S70  1  0.334172  0.166155  0.389582  1
  S  S71  1  0.418122  0.291158  0.390262  1
  S  S72  1  0.500000  0.416442  0.390155  1
  S  S73  1  0.583470  0.541445  0.389587  1
  S  S74  1  0.666000  0.666918  0.389087  1
  S  S75  1  0.747684  0.793326  0.388351  1
  S  S76  1  0.832516  0.916466  0.390916  1
  S  S77  1  0.416280  0.044061  0.390342  1
  S  S78  1  0.500001  0.166978  0.375153  1
  S  S79  1  0.581878  0.291158  0.390263  1
  S  S80  1  0.666853  0.415715  0.388275  1
  S  S81  1  0.749513  0.540359  0.388517  1
  S  S82  1  0.830998  0.666767  0.386725  1
  S  S83  1  0.915009  0.788437  0.402582  1
  S  S84  1  1.000000  0.914254  0.394827  1
  S  S85  1  0.583720  0.044061  0.390342  1
  S  S86  1  0.665828  0.166155  0.389585  1
  S  S87  1  0.749268  0.290840  0.389222  1
  S  S88  1  0.833106  0.415039  0.388935  1
  S  S89  1  0.915914  0.538494  0.384630  1
  S  S90  1  1.000000  0.657747  0.374305  1
  S  S91  1  0.750026  0.041712  0.389130  1
  S  S92  1  0.833146  0.166277  0.388157  1
  S  S93  1  0.916339  0.290479  0.389711  1
  S  S94  1  1.000000  0.414671  0.387770  1
  S  S95  1  0.917008  0.040318  0.390553  1
  S  S96  1  -0.000001  0.165321  0.390151  1
  S  S97  1  0.095217  0.793716  0.619865  1
  S  S98  1  0.170673  0.918854  0.614598  1
  S  S99  1  0.082306  0.542490  0.606304  1
  S  S100  1  0.165595  0.663637  0.608126  1
  S  S101  1  0.254591  0.792773  0.613990  1
  S  S102  1  0.335443  0.917592  0.611978  1
  S  S103  1  0.083605  0.290849  0.610242  1
  S  S104  1  0.166381  0.415966  0.610225  1
  S  S105  1  0.249717  0.540712  0.609423  1
  S  S106  1  0.333313  0.666621  0.609395  1
  S  S107  1  0.417852  0.792390  0.610160  1
  S  S108  1  0.500000  0.918254  0.610049  1
  S  S109  1  0.083720  0.041388  0.611467  1
  S  S110  1  0.167093  0.166390  0.611833  1
  S  S111  1  0.250693  0.290865  0.611000  1
  S  S112  1  0.332987  0.416025  0.611878  1
  S  S113  1  0.416331  0.541687  0.610019  1
  S  S114  1  0.500000  0.666887  0.610352  1
  S  S115  1  0.582149  0.792389  0.610161  1
  S  S116  1  0.664557  0.917591  0.611979  1
  S  S117  1  0.250807  0.042290  0.611055  1
  S  S118  1  0.334292  0.166029  0.610034  1
  S  S119  1  0.418131  0.291044  0.609950  1
  S  S120  1  0.500000  0.416593  0.610251  1
  S  S121  1  0.583669  0.541687  0.610019  1
  S  S122  1  0.666687  0.666621  0.609395  1
  S  S123  1  0.745410  0.792771  0.613990  1
  S  S124  1  0.829327  0.918853  0.614599  1
  S  S125  1  0.416570  0.044050  0.608777  1
  S  S126  1  0.500000  0.166764  0.624332  1
  S  S127  1  0.581868  0.291044  0.609951  1
  S  S128  1  0.667013  0.416026  0.611878  1
  S  S129  1  0.750282  0.540712  0.609422  1
  S  S130  1  0.834405  0.663637  0.608125  1
  S  S131  1  0.904784  0.793715  0.619865  1
  S  S132  1  0.000000  0.917049  0.614671  1
  S  S133  1  0.583429  0.044050  0.608778  1
  S  S134  1  0.665708  0.166029  0.610035  1
  S  S135  1  0.749307  0.290865  0.611001  1
  S  S136  1  0.833619  0.415966  0.610225  1
  S  S137  1  0.917693  0.542490  0.606304  1
  S  S138  1  1.000000  0.676907  0.586834  1
  S  S139  1  0.749193  0.042289  0.611057  1
  S  S140  1  0.832907  0.166390  0.611834  1
  S  S141  1  0.916395  0.290849  0.610242  1
  S  S142  1  1.000000  0.416543  0.609682  1
  S  S143  1  0.916280  0.041388  0.611468  1
  S  S144  1  0.000000  0.165557  0.610115  1
