# 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  0.791641  0.380210  1
  W  W2  1  -0.001653  0.749209  0.500974  1
  W  W3  1  0.083333  0.876620  0.500933  1
  W  W4  1  -0.000332  0.499858  0.499939  1
  W  W5  1  0.083333  0.624212  0.500432  1
  W  W6  1  0.168320  0.749209  0.500974  1
  W  W7  1  0.250843  0.875399  0.500454  1
  W  W8  1  0.000022  0.250193  0.499985  1
  W  W9  1  0.083333  0.374959  0.499950  1
  W  W10  1  0.166999  0.499858  0.499939  1
  W  W11  1  0.250169  0.624759  0.500123  1
  W  W12  1  0.333676  0.749976  0.500125  1
  W  W13  1  0.416997  0.874823  0.499944  1
  W  W14  1  -0.000181  0.000271  0.500117  1
  W  W15  1  0.083333  0.125306  0.500026  1
  W  W16  1  0.166645  0.250193  0.499985  1
  W  W17  1  0.250131  0.375030  0.499944  1
  W  W18  1  0.333565  0.499724  0.499989  1
  W  W19  1  0.416918  0.624844  0.500044  1
  W  W20  1  0.500293  0.749891  0.499971  1
  W  W21  1  0.583333  0.874869  0.499881  1
  W  W22  1  0.166848  0.000271  0.500117  1
  W  W23  1  0.250198  0.125340  0.499983  1
  W  W24  1  0.333371  0.250070  0.499973  1
  W  W25  1  0.416727  0.374993  0.499970  1
  W  W26  1  0.500123  0.499959  0.499988  1
  W  W27  1  0.583333  0.624792  0.499995  1
  W  W28  1  0.666373  0.749891  0.499971  1
  W  W29  1  0.749670  0.874823  0.499944  1
  W  W30  1  0.333384  0.000317  0.499944  1
  W  W31  1  0.416660  0.125088  0.499942  1
  W  W32  1  0.500097  0.250021  0.499989  1
  W  W33  1  0.583333  0.374930  0.500006  1
  W  W34  1  0.666543  0.499959  0.499988  1
  W  W35  1  0.749748  0.624844  0.500044  1
  W  W36  1  0.832990  0.749976  0.500125  1
  W  W37  1  0.915824  0.875398  0.500454  1
  W  W38  1  0.500151  -0.000007  0.499946  1
  W  W39  1  0.583333  0.124962  0.499980  1
  W  W40  1  0.666570  0.250021  0.499989  1
  W  W41  1  0.749940  0.374993  0.499970  1
  W  W42  1  0.833102  0.499724  0.499989  1
  W  W43  1  0.916497  0.624759  0.500123  1
  W  W44  1  0.666515  -0.000007  0.499946  1
  W  W45  1  0.750006  0.125088  0.499942  1
  W  W46  1  0.833296  0.250070  0.499973  1
  W  W47  1  0.916536  0.375030  0.499944  1
  W  W48  1  0.833283  0.000317  0.499944  1
  W  W49  1  0.916468  0.125340  0.499983  1
  S  S50  1  0.167246  0.916612  0.389675  1
  S  S51  1  0.083333  0.541125  0.389455  1
  S  S52  1  0.166353  0.666307  0.389662  1
  S  S53  1  0.250255  0.792096  0.389678  1
  S  S54  1  0.333930  0.916929  0.389440  1
  S  S55  1  0.083333  0.291753  0.389151  1
  S  S56  1  0.166740  0.416546  0.389182  1
  S  S57  1  0.250330  0.541480  0.389257  1
  S  S58  1  0.333758  0.666448  0.389359  1
  S  S59  1  0.417004  0.791505  0.389229  1
  S  S60  1  0.500154  0.916642  0.389129  1
  S  S61  1  0.083333  0.042098  0.389361  1
  S  S62  1  0.166699  0.166897  0.389252  1
  S  S63  1  0.250041  0.291729  0.389215  1
  S  S64  1  0.333475  0.416535  0.389094  1
  S  S65  1  0.416831  0.541548  0.389220  1
  S  S66  1  0.500149  0.666522  0.389187  1
  S  S67  1  0.583333  0.791579  0.388978  1
  S  S68  1  0.666513  0.916642  0.389129  1
  S  S69  1  0.250073  0.042007  0.389266  1
  S  S70  1  0.333443  0.166853  0.389105  1
  S  S71  1  0.416746  0.291666  0.389264  1
  S  S72  1  0.500052  0.416641  0.389243  1
  S  S73  1  0.583333  0.541568  0.389112  1
  S  S74  1  0.666517  0.666522  0.389187  1
  S  S75  1  0.749662  0.791505  0.389229  1
  S  S76  1  0.832737  0.916929  0.389440  1
  S  S77  1  0.416839  0.041772  0.389197  1
  S  S78  1  0.500030  0.166677  0.389254  1
  S  S79  1  0.583333  0.291669  0.389195  1
  S  S80  1  0.666615  0.416641  0.389243  1
  S  S81  1  0.749835  0.541548  0.389220  1
  S  S82  1  0.832909  0.666448  0.389359  1
  S  S83  1  0.916412  0.792096  0.389678  1
  S  S84  1  -0.000579  0.916612  0.389675  1
  S  S85  1  0.583333  0.041676  0.389142  1
  S  S86  1  0.666637  0.166677  0.389254  1
  S  S87  1  0.749921  0.291666  0.389264  1
  S  S88  1  0.833191  0.416535  0.389093  1
  S  S89  1  0.916337  0.541481  0.389257  1
  S  S90  1  0.000314  0.666307  0.389662  1
  S  S91  1  0.749828  0.041771  0.389197  1
  S  S92  1  0.833224  0.166853  0.389105  1
  S  S93  1  0.916626  0.291729  0.389215  1
  S  S94  1  -0.000074  0.416546  0.389182  1
  S  S95  1  0.916594  0.042007  0.389266  1
  S  S96  1  -0.000032  0.166897  0.389252  1
  S  S97  1  0.083333  0.791678  0.610325  1
  S  S98  1  0.167285  0.917174  0.611444  1
  S  S99  1  0.083333  0.540841  0.610758  1
  S  S100  1  0.166868  0.665964  0.611468  1
  S  S101  1  0.250826  0.791865  0.611511  1
  S  S102  1  0.334197  0.917078  0.610800  1
  S  S103  1  0.083333  0.291767  0.610834  1
  S  S104  1  0.166742  0.416537  0.610713  1
  S  S105  1  0.250382  0.541357  0.610666  1
  S  S106  1  0.333630  0.666505  0.610647  1
  S  S107  1  0.417154  0.791521  0.610690  1
  S  S108  1  0.500190  0.916646  0.610734  1
  S  S109  1  0.083333  0.041978  0.610614  1
  S  S110  1  0.166751  0.166897  0.610742  1
  S  S111  1  0.250049  0.291750  0.610737  1
  S  S112  1  0.333468  0.416528  0.610830  1
  S  S113  1  0.416805  0.541502  0.610789  1
  S  S114  1  0.500170  0.666570  0.610807  1
  S  S115  1  0.583333  0.791607  0.610872  1
  S  S116  1  0.666477  0.916646  0.610734  1
  S  S117  1  0.250173  0.042117  0.610648  1
  S  S118  1  0.333456  0.166850  0.610819  1
  S  S119  1  0.416737  0.291667  0.610705  1
  S  S120  1  0.500049  0.416626  0.610737  1
  S  S121  1  0.583333  0.541567  0.610895  1
  S  S122  1  0.666497  0.666570  0.610807  1
  S  S123  1  0.749513  0.791521  0.610690  1
  S  S124  1  0.832470  0.917078  0.610800  1
  S  S125  1  0.416860  0.041774  0.610701  1
  S  S126  1  0.500019  0.166662  0.610707  1
  S  S127  1  0.583333  0.291661  0.610790  1
  S  S128  1  0.666617  0.416626  0.610737  1
  S  S129  1  0.749861  0.541502  0.610789  1
  S  S130  1  0.833037  0.666505  0.610647  1
  S  S131  1  0.915840  0.791865  0.611511  1
  S  S132  1  -0.000618  0.917174  0.611444  1
  S  S133  1  0.583333  0.041655  0.610815  1
  S  S134  1  0.666648  0.166662  0.610707  1
  S  S135  1  0.749929  0.291667  0.610705  1
  S  S136  1  0.833199  0.416528  0.610830  1
  S  S137  1  0.916285  0.541357  0.610666  1
  S  S138  1  -0.000201  0.665964  0.611468  1
  S  S139  1  0.749807  0.041774  0.610701  1
  S  S140  1  0.833211  0.166850  0.610819  1
  S  S141  1  0.916617  0.291750  0.610737  1
  S  S142  1  -0.000076  0.416537  0.610713  1
  S  S143  1  0.916494  0.042117  0.610648  1
  S  S144  1  -0.000084  0.166897  0.610742  1
