# 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  -0.000005  0.741995  0.500000  1
  W  W2  1  0.083494  0.879040  0.500001  1
  W  W3  1  0.000000  0.499041  0.499998  1
  W  W4  1  0.083235  0.622900  0.500000  1
  W  W5  1  0.166848  0.750443  0.500000  1
  W  W6  1  0.249492  0.875133  0.500001  1
  W  W7  1  -0.000001  0.250606  0.499998  1
  W  W8  1  0.083525  0.375038  0.499998  1
  W  W9  1  0.167339  0.499630  0.499999  1
  W  W10  1  0.249770  0.624801  0.499999  1
  W  W11  1  0.332770  0.749723  0.499999  1
  W  W12  1  0.416576  0.874693  0.500001  1
  W  W13  1  0.000001  0.001871  0.500001  1
  W  W14  1  0.083532  0.126047  0.499999  1
  W  W15  1  0.166909  0.250437  0.499997  1
  W  W16  1  0.250396  0.374948  0.499999  1
  W  W17  1  0.333505  0.499889  0.499998  1
  W  W18  1  0.416679  0.624789  0.499998  1
  W  W19  1  0.500001  0.749557  0.499999  1
  W  W20  1  0.583426  0.874692  0.500001  1
  W  W21  1  0.166625  0.000583  0.500000  1
  W  W22  1  0.250113  0.125388  0.500000  1
  W  W23  1  0.333509  0.250055  0.500000  1
  W  W24  1  0.416798  0.374914  0.499999  1
  W  W25  1  0.499999  0.499793  0.499998  1
  W  W26  1  0.583321  0.624789  0.499997  1
  W  W27  1  0.667231  0.749722  0.499998  1
  W  W28  1  0.750511  0.875132  0.500000  1
  W  W29  1  0.333229  0.000081  0.500001  1
  W  W30  1  0.416713  0.124928  0.500002  1
  W  W31  1  0.499999  0.249915  0.500001  1
  W  W32  1  0.583200  0.374914  0.499998  1
  W  W33  1  0.666493  0.499889  0.499997  1
  W  W34  1  0.750228  0.624800  0.499998  1
  W  W35  1  0.833153  0.750444  0.499999  1
  W  W36  1  0.916507  0.879042  0.500000  1
  W  W37  1  0.500001  -0.000239  0.500003  1
  W  W38  1  0.583287  0.124927  0.500003  1
  W  W39  1  0.666490  0.250054  0.500001  1
  W  W40  1  0.749601  0.374948  0.499998  1
  W  W41  1  0.832658  0.499630  0.499998  1
  W  W42  1  0.916764  0.622899  0.499999  1
  W  W43  1  0.666772  0.000079  0.500003  1
  W  W44  1  0.749886  0.125386  0.500002  1
  W  W45  1  0.833089  0.250436  0.499999  1
  W  W46  1  0.916472  0.375039  0.499998  1
  W  W47  1  0.833376  0.000582  0.500001  1
  W  W48  1  0.916467  0.126046  0.500001  1
  S  S49  1  0.080190  0.792001  0.393550  1
  S  S50  1  0.167172  0.917477  0.388073  1
  S  S51  1  0.083688  0.540102  0.388938  1
  S  S52  1  0.166228  0.666750  0.389438  1
  S  S53  1  0.249482  0.791897  0.388960  1
  S  S54  1  0.333277  0.916625  0.389390  1
  S  S55  1  0.083507  0.291928  0.389112  1
  S  S56  1  0.167100  0.416404  0.389148  1
  S  S57  1  0.250341  0.541536  0.389043  1
  S  S58  1  0.333219  0.666428  0.389265  1
  S  S59  1  0.416444  0.791305  0.389359  1
  S  S60  1  0.500001  0.916357  0.389277  1
  S  S61  1  0.083639  0.043055  0.389096  1
  S  S62  1  0.166972  0.167295  0.389105  1
  S  S63  1  0.250325  0.291765  0.389096  1
  S  S64  1  0.333610  0.416583  0.389119  1
  S  S65  1  0.416784  0.541486  0.389155  1
  S  S66  1  0.500001  0.666371  0.389123  1
  S  S67  1  0.583558  0.791304  0.389358  1
  S  S68  1  0.666725  0.916624  0.389389  1
  S  S69  1  0.250053  0.042060  0.389224  1
  S  S70  1  0.333519  0.166755  0.389167  1
  S  S71  1  0.416789  0.291599  0.389138  1
  S  S72  1  0.499998  0.416513  0.389099  1
  S  S73  1  0.583216  0.541486  0.389155  1
  S  S74  1  0.666783  0.666427  0.389264  1
  S  S75  1  0.750520  0.791896  0.388959  1
  S  S76  1  0.832830  0.917477  0.388072  1
  S  S77  1  0.416687  0.041550  0.389230  1
  S  S78  1  0.500000  0.166569  0.389176  1
  S  S79  1  0.583210  0.291600  0.389138  1
  S  S80  1  0.666388  0.416585  0.389119  1
  S  S81  1  0.749658  0.541536  0.389043  1
  S  S82  1  0.833773  0.666749  0.389438  1
  S  S83  1  0.919813  0.791998  0.393557  1
  S  S84  1  0.000001  0.919182  0.388771  1
  S  S85  1  0.583314  0.041549  0.389229  1
  S  S86  1  0.666481  0.166754  0.389166  1
  S  S87  1  0.749673  0.291765  0.389095  1
  S  S88  1  0.832897  0.416404  0.389147  1
  S  S89  1  0.916312  0.540100  0.388939  1
  S  S90  1  0.000001  0.662471  0.388206  1
  S  S91  1  0.749949  0.042058  0.389223  1
  S  S92  1  0.833028  0.167293  0.389104  1
  S  S93  1  0.916490  0.291929  0.389112  1
  S  S94  1  -0.000001  0.416123  0.388955  1
  S  S95  1  0.916363  0.043054  0.389095  1
  S  S96  1  -0.000001  0.167516  0.389156  1
  S  S97  1  0.080190  0.792000  0.606451  1
  S  S98  1  0.167172  0.917478  0.611928  1
  S  S99  1  0.083689  0.540101  0.611064  1
  S  S100  1  0.166228  0.666751  0.610563  1
  S  S101  1  0.249481  0.791897  0.611042  1
  S  S102  1  0.333277  0.916626  0.610610  1
  S  S103  1  0.083506  0.291928  0.610890  1
  S  S104  1  0.167099  0.416404  0.610854  1
  S  S105  1  0.250340  0.541535  0.610958  1
  S  S106  1  0.333219  0.666428  0.610738  1
  S  S107  1  0.416444  0.791305  0.610642  1
  S  S108  1  0.500001  0.916359  0.610723  1
  S  S109  1  0.083639  0.043055  0.610903  1
  S  S110  1  0.166971  0.167294  0.610895  1
  S  S111  1  0.250325  0.291765  0.610906  1
  S  S112  1  0.333609  0.416583  0.610885  1
  S  S113  1  0.416784  0.541487  0.610849  1
  S  S114  1  0.500001  0.666372  0.610880  1
  S  S115  1  0.583558  0.791304  0.610642  1
  S  S116  1  0.666725  0.916624  0.610610  1
  S  S117  1  0.250053  0.042059  0.610774  1
  S  S118  1  0.333520  0.166754  0.610831  1
  S  S119  1  0.416789  0.291599  0.610862  1
  S  S120  1  0.499998  0.416513  0.610905  1
  S  S121  1  0.583216  0.541487  0.610850  1
  S  S122  1  0.666783  0.666427  0.610739  1
  S  S123  1  0.750519  0.791896  0.611042  1
  S  S124  1  0.832830  0.917477  0.611929  1
  S  S125  1  0.416689  0.041552  0.610763  1
  S  S126  1  0.500000  0.166567  0.610818  1
  S  S127  1  0.583209  0.291600  0.610860  1
  S  S128  1  0.666388  0.416585  0.610884  1
  S  S129  1  0.749658  0.541536  0.610961  1
  S  S130  1  0.833773  0.666750  0.610565  1
  S  S131  1  0.919813  0.791998  0.606445  1
  S  S132  1  0.000001  0.919182  0.611230  1
  S  S133  1  0.583312  0.041551  0.610763  1
  S  S134  1  0.666481  0.166753  0.610829  1
  S  S135  1  0.749673  0.291765  0.610905  1
  S  S136  1  0.832898  0.416404  0.610855  1
  S  S137  1  0.916312  0.540100  0.611064  1
  S  S138  1  0.000001  0.662471  0.611796  1
  S  S139  1  0.749949  0.042057  0.610773  1
  S  S140  1  0.833028  0.167293  0.610893  1
  S  S141  1  0.916490  0.291929  0.610889  1
  S  S142  1  -0.000001  0.416123  0.611047  1
  S  S143  1  0.916363  0.043054  0.610903  1
  S  S144  1  -0.000001  0.167515  0.610845  1
