# 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  0.083645  0.792929  0.379816  1
  W  W2  1  0.001361  0.750723  0.508200  1
  W  W3  1  0.083401  0.873276  0.508328  1
  W  W4  1  0.000008  0.500219  0.500139  1
  W  W5  1  0.083307  0.625739  0.503772  1
  W  W6  1  0.165228  0.750815  0.508251  1
  W  W7  1  0.249634  0.874792  0.504103  1
  W  W8  1  0.000050  0.249843  0.498739  1
  W  W9  1  0.083326  0.375038  0.499049  1
  W  W10  1  0.166634  0.500223  0.500134  1
  W  W11  1  0.249372  0.625562  0.501263  1
  W  W12  1  0.332288  0.750222  0.501071  1
  W  W13  1  0.416483  0.874897  0.500201  1
  W  W14  1  0.000262  -0.000808  0.501581  1
  W  W15  1  0.083337  0.124621  0.499548  1
  W  W16  1  0.166613  0.249845  0.498738  1
  W  W17  1  0.249868  0.375044  0.498678  1
  W  W18  1  0.333055  0.500277  0.498842  1
  W  W19  1  0.416363  0.625210  0.498981  1
  W  W20  1  0.499707  0.750057  0.498787  1
  W  W21  1  0.583340  0.874950  0.499018  1
  W  W22  1  0.166409  -0.000832  0.501595  1
  W  W23  1  0.249825  0.124654  0.499281  1
  W  W24  1  0.333196  0.249922  0.498448  1
  W  W25  1  0.416534  0.375101  0.498116  1
  W  W26  1  0.499884  0.500173  0.498112  1
  W  W27  1  0.583320  0.625160  0.498271  1
  W  W28  1  0.666941  0.750052  0.498799  1
  W  W29  1  0.750194  0.874873  0.500145  1
  W  W30  1  0.333141  -0.000188  0.500471  1
  W  W31  1  0.416580  0.124901  0.498881  1
  W  W32  1  0.499940  0.250014  0.498128  1
  W  W33  1  0.583328  0.375112  0.497882  1
  W  W34  1  0.666761  0.500168  0.498129  1
  W  W35  1  0.750272  0.625197  0.499014  1
  W  W36  1  0.834337  0.750200  0.501076  1
  W  W37  1  0.917144  0.874715  0.503963  1
  W  W38  1  0.499928  -0.000114  0.499266  1
  W  W39  1  0.583339  0.124955  0.498603  1
  W  W40  1  0.666726  0.250011  0.498129  1
  W  W41  1  0.750121  0.375099  0.498125  1
  W  W42  1  0.833593  0.500275  0.498864  1
  W  W43  1  0.917271  0.625564  0.501273  1
  W  W44  1  0.666758  -0.000120  0.499246  1
  W  W45  1  0.750100  0.124890  0.498869  1
  W  W46  1  0.833465  0.249919  0.498451  1
  W  W47  1  0.916784  0.375039  0.498686  1
  W  W48  1  0.833554  -0.000202  0.500405  1
  W  W49  1  0.916844  0.124652  0.499272  1
  S  S50  1  0.164972  0.912984  0.393681  1
  S  S51  1  0.083318  0.543089  0.390868  1
  S  S52  1  0.164234  0.669771  0.393361  1
  S  S53  1  0.245314  0.792272  0.393223  1
  S  S54  1  0.332059  0.916039  0.390951  1
  S  S55  1  0.083332  0.291683  0.388106  1
  S  S56  1  0.166427  0.417214  0.388529  1
  S  S57  1  0.249214  0.542758  0.389279  1
  S  S58  1  0.332066  0.667304  0.389682  1
  S  S59  1  0.415240  0.791729  0.389233  1
  S  S60  1  0.499528  0.916459  0.388699  1
  S  S61  1  0.083350  0.040397  0.390106  1
  S  S62  1  0.166497  0.166131  0.388410  1
  S  S63  1  0.249761  0.291633  0.387860  1
  S  S64  1  0.332929  0.416996  0.387820  1
  S  S65  1  0.416155  0.542059  0.387862  1
  S  S66  1  0.499552  0.666884  0.387866  1
  S  S67  1  0.583329  0.791721  0.388125  1
  S  S68  1  0.667142  0.916457  0.388670  1
  S  S69  1  0.249275  0.040520  0.389676  1
  S  S70  1  0.333003  0.166239  0.388176  1
  S  S71  1  0.416420  0.291616  0.387504  1
  S  S72  1  0.499826  0.416840  0.387304  1
  S  S73  1  0.583328  0.541900  0.387426  1
  S  S74  1  0.667096  0.666874  0.387883  1
  S  S75  1  0.751397  0.791696  0.389219  1
  S  S76  1  0.834654  0.915997  0.390892  1
  S  S77  1  0.416146  0.041190  0.388821  1
  S  S78  1  0.499842  0.166410  0.387812  1
  S  S79  1  0.583333  0.291633  0.387327  1
  S  S80  1  0.666829  0.416842  0.387313  1
  S  S81  1  0.750490  0.542051  0.387887  1
  S  S82  1  0.834552  0.667276  0.389714  1
  S  S83  1  0.921245  0.792121  0.393123  1
  S  S84  1  0.001799  0.913072  0.393660  1
  S  S85  1  0.583337  0.041364  0.388334  1
  S  S86  1  0.666830  0.166408  0.387807  1
  S  S87  1  0.750243  0.291617  0.387509  1
  S  S88  1  0.833725  0.416997  0.387831  1
  S  S89  1  0.917427  0.542753  0.389292  1
  S  S90  1  0.002365  0.669746  0.393276  1
  S  S91  1  0.750529  0.041185  0.388790  1
  S  S92  1  0.833670  0.166239  0.388168  1
  S  S93  1  0.916896  0.291632  0.387865  1
  S  S94  1  0.000218  0.417210  0.388537  1
  S  S95  1  0.917406  0.040535  0.389639  1
  S  S96  1  0.000173  0.166130  0.388409  1
  S  S97  1  0.083324  0.791638  0.620317  1
  S  S98  1  0.167370  0.917466  0.615863  1
  S  S99  1  0.083315  0.540906  0.611848  1
  S  S100  1  0.167117  0.665778  0.615535  1
  S  S101  1  0.251126  0.791659  0.615814  1
  S  S102  1  0.334394  0.917040  0.612371  1
  S  S103  1  0.083331  0.291517  0.609523  1
  S  S104  1  0.166767  0.416371  0.609967  1
  S  S105  1  0.250263  0.541526  0.610692  1
  S  S106  1  0.333596  0.666600  0.610903  1
  S  S107  1  0.416871  0.791409  0.610501  1
  S  S108  1  0.500328  0.916623  0.610155  1
  S  S109  1  0.083333  0.041805  0.611441  1
  S  S110  1  0.166656  0.166681  0.609842  1
  S  S111  1  0.250016  0.291608  0.609294  1
  S  S112  1  0.333393  0.416675  0.609157  1
  S  S113  1  0.416741  0.541668  0.609265  1
  S  S114  1  0.500075  0.666658  0.609281  1
  S  S115  1  0.583323  0.791493  0.609426  1
  S  S116  1  0.666375  0.916618  0.610127  1
  S  S117  1  0.249962  0.041866  0.611007  1
  S  S118  1  0.333309  0.166740  0.609520  1
  S  S119  1  0.416664  0.291751  0.608869  1
  S  S120  1  0.500002  0.416737  0.608680  1
  S  S121  1  0.583319  0.541723  0.608810  1
  S  S122  1  0.666553  0.666656  0.609298  1
  S  S123  1  0.749776  0.791423  0.610514  1
  S  S124  1  0.832367  0.916979  0.612199  1
  S  S125  1  0.416917  0.041898  0.610210  1
  S  S126  1  0.500050  0.166844  0.609200  1
  S  S127  1  0.583332  0.291795  0.608697  1
  S  S128  1  0.666648  0.416731  0.608690  1
  S  S129  1  0.749902  0.541655  0.609294  1
  S  S130  1  0.833040  0.666591  0.610921  1
  S  S131  1  0.915582  0.791659  0.615744  1
  S  S132  1  -0.000707  0.917432  0.615736  1
  S  S133  1  0.583348  0.041782  0.609697  1
  S  S134  1  0.666632  0.166835  0.609195  1
  S  S135  1  0.749996  0.291745  0.608872  1
  S  S136  1  0.833262  0.416670  0.609168  1
  S  S137  1  0.916391  0.541524  0.610715  1
  S  S138  1  -0.000475  0.665806  0.615592  1
  S  S139  1  0.749782  0.041873  0.610184  1
  S  S140  1  0.833362  0.166734  0.609508  1
  S  S141  1  0.916643  0.291604  0.609297  1
  S  S142  1  -0.000117  0.416365  0.609972  1
  S  S143  1  0.916695  0.041854  0.610985  1
  S  S144  1  0.000010  0.166677  0.609842  1
