# generated using pymatgen
data_FeW48S95
_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   FeW48S95
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  0.083333  0.791739  0.379389  1
  W  W2  1  0.001416  0.750708  0.508297  1
  W  W3  1  0.083333  0.873634  0.508333  1
  W  W4  1  -0.000012  0.500399  0.500292  1
  W  W5  1  0.083333  0.625921  0.504036  1
  W  W6  1  0.165251  0.750708  0.508297  1
  W  W7  1  0.249090  0.874530  0.503797  1
  W  W8  1  0.000113  0.250014  0.498883  1
  W  W9  1  0.083333  0.375236  0.499256  1
  W  W10  1  0.166679  0.500399  0.500292  1
  W  W11  1  0.249408  0.625691  0.501072  1
  W  W12  1  0.332411  0.750109  0.500816  1
  W  W13  1  0.416396  0.874696  0.499977  1
  W  W14  1  0.000373  -0.000750  0.501310  1
  W  W15  1  0.083334  0.124750  0.499572  1
  W  W16  1  0.166555  0.250014  0.498883  1
  W  W17  1  0.249864  0.375195  0.498848  1
  W  W18  1  0.333103  0.500383  0.498922  1
  W  W19  1  0.416386  0.625205  0.498969  1
  W  W20  1  0.499738  0.749944  0.498750  1
  W  W21  1  0.583333  0.874768  0.498974  1
  W  W22  1  0.166294  -0.000750  0.501309  1
  W  W23  1  0.249706  0.124712  0.499352  1
  W  W24  1  0.333127  0.249958  0.498597  1
  W  W25  1  0.416516  0.375157  0.498241  1
  W  W26  1  0.499917  0.500204  0.498212  1
  W  W27  1  0.583333  0.625103  0.498327  1
  W  W28  1  0.666929  0.749944  0.498750  1
  W  W29  1  0.750271  0.874696  0.499977  1
  W  W30  1  0.332944  -0.000238  0.500303  1
  W  W31  1  0.416458  0.124801  0.498975  1
  W  W32  1  0.499911  0.249952  0.498239  1
  W  W33  1  0.583333  0.375120  0.497997  1
  W  W34  1  0.666750  0.500204  0.498211  1
  W  W35  1  0.750281  0.625205  0.498969  1
  W  W36  1  0.834256  0.750109  0.500817  1
  W  W37  1  0.917577  0.874530  0.503797  1
  W  W38  1  0.499853  -0.000272  0.499266  1
  W  W39  1  0.583333  0.124798  0.498699  1
  W  W40  1  0.666756  0.249951  0.498239  1
  W  W41  1  0.750151  0.375157  0.498241  1
  W  W42  1  0.833563  0.500383  0.498921  1
  W  W43  1  0.917259  0.625691  0.501071  1
  W  W44  1  0.666813  -0.000272  0.499265  1
  W  W45  1  0.750209  0.124800  0.498975  1
  W  W46  1  0.833539  0.249958  0.498597  1
  W  W47  1  0.916802  0.375194  0.498848  1
  W  W48  1  0.833722  -0.000239  0.500303  1
  W  W49  1  0.916962  0.124712  0.499352  1
  S  S50  1  0.165053  0.913499  0.393021  1
  S  S51  1  0.083333  0.543228  0.391052  1
  S  S52  1  0.164133  0.669482  0.393061  1
  S  S53  1  0.245837  0.792118  0.392830  1
  S  S54  1  0.331811  0.915894  0.390838  1
  S  S55  1  0.083333  0.291892  0.388232  1
  S  S56  1  0.166439  0.417386  0.388713  1
  S  S57  1  0.249226  0.542793  0.389322  1
  S  S58  1  0.332213  0.667183  0.389449  1
  S  S59  1  0.415349  0.791593  0.389010  1
  S  S60  1  0.499497  0.916330  0.388633  1
  S  S61  1  0.083333  0.040697  0.389930  1
  S  S62  1  0.166477  0.166308  0.388509  1
  S  S63  1  0.249731  0.291770  0.388060  1
  S  S64  1  0.332917  0.417090  0.387984  1
  S  S65  1  0.416194  0.542054  0.387924  1
  S  S66  1  0.499609  0.666802  0.387850  1
  S  S67  1  0.583333  0.791581  0.388038  1
  S  S68  1  0.667170  0.916329  0.388633  1
  S  S69  1  0.249210  0.040652  0.389575  1
  S  S70  1  0.332923  0.166262  0.388333  1
  S  S71  1  0.416369  0.291630  0.387735  1
  S  S72  1  0.499820  0.416865  0.387458  1
  S  S73  1  0.583333  0.541883  0.387488  1
  S  S74  1  0.667058  0.666802  0.387850  1
  S  S75  1  0.751318  0.791592  0.389010  1
  S  S76  1  0.834856  0.915894  0.390838  1
  S  S77  1  0.416080  0.041098  0.388828  1
  S  S78  1  0.499784  0.166293  0.388007  1
  S  S79  1  0.583333  0.291580  0.387534  1
  S  S80  1  0.666847  0.416864  0.387458  1
  S  S81  1  0.750473  0.542054  0.387923  1
  S  S82  1  0.834453  0.667183  0.389449  1
  S  S83  1  0.920829  0.792118  0.392830  1
  S  S84  1  0.001614  0.913499  0.393021  1
  S  S85  1  0.583332  0.041205  0.388423  1
  S  S86  1  0.666883  0.166293  0.388007  1
  S  S87  1  0.750298  0.291629  0.387736  1
  S  S88  1  0.833749  0.417089  0.387984  1
  S  S89  1  0.917441  0.542793  0.389322  1
  S  S90  1  0.002534  0.669482  0.393061  1
  S  S91  1  0.750587  0.041098  0.388827  1
  S  S92  1  0.833744  0.166261  0.388333  1
  S  S93  1  0.916936  0.291770  0.388060  1
  S  S94  1  0.000228  0.417386  0.388713  1
  S  S95  1  0.917457  0.040652  0.389575  1
  S  S96  1  0.000191  0.166308  0.388509  1
  S  S97  1  0.083333  0.791688  0.620621  1
  S  S98  1  0.167170  0.917368  0.615716  1
  S  S99  1  0.083333  0.540967  0.612017  1
  S  S100  1  0.167256  0.665983  0.615716  1
  S  S101  1  0.251070  0.791582  0.615503  1
  S  S102  1  0.334107  0.916851  0.611765  1
  S  S103  1  0.083334  0.291708  0.609680  1
  S  S104  1  0.166785  0.416547  0.610167  1
  S  S105  1  0.250366  0.541751  0.610751  1
  S  S106  1  0.333626  0.666624  0.610861  1
  S  S107  1  0.416878  0.791302  0.610448  1
  S  S108  1  0.500225  0.916420  0.610061  1
  S  S109  1  0.083333  0.041872  0.611324  1
  S  S110  1  0.166608  0.166806  0.609946  1
  S  S111  1  0.249963  0.291721  0.609397  1
  S  S112  1  0.333401  0.416789  0.609277  1
  S  S113  1  0.416774  0.541742  0.609372  1
  S  S114  1  0.500098  0.666625  0.609354  1
  S  S115  1  0.583333  0.791374  0.609432  1
  S  S116  1  0.666442  0.916420  0.610060  1
  S  S117  1  0.249838  0.041828  0.610962  1
  S  S118  1  0.333220  0.166717  0.609582  1
  S  S119  1  0.416644  0.291757  0.608910  1
  S  S120  1  0.500013  0.416778  0.608742  1
  S  S121  1  0.583333  0.541740  0.608938  1
  S  S122  1  0.666569  0.666625  0.609354  1
  S  S123  1  0.749789  0.791302  0.610448  1
  S  S124  1  0.832560  0.916851  0.611765  1
  S  S125  1  0.416772  0.041704  0.610176  1
  S  S126  1  0.499991  0.166715  0.609199  1
  S  S127  1  0.583333  0.291757  0.608693  1
  S  S128  1  0.666654  0.416778  0.608742  1
  S  S129  1  0.749893  0.541742  0.609372  1
  S  S130  1  0.833041  0.666624  0.610862  1
  S  S131  1  0.915597  0.791582  0.615503  1
  S  S132  1  -0.000503  0.917367  0.615716  1
  S  S133  1  0.583333  0.041586  0.609694  1
  S  S134  1  0.666675  0.166714  0.609198  1
  S  S135  1  0.750023  0.291756  0.608911  1
  S  S136  1  0.833265  0.416789  0.609278  1
  S  S137  1  0.916300  0.541750  0.610750  1
  S  S138  1  -0.000590  0.665983  0.615715  1
  S  S139  1  0.749895  0.041703  0.610176  1
  S  S140  1  0.833446  0.166716  0.609582  1
  S  S141  1  0.916704  0.291721  0.609397  1
  S  S142  1  -0.000119  0.416547  0.610166  1
  S  S143  1  0.916829  0.041828  0.610962  1
  S  S144  1  0.000060  0.166806  0.609946  1
