# generated using pymatgen
data_FeW47S96
_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   FeW47S96
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  -0.000000  0.749684  0.500012  1
  W  W2  1  0.084421  0.874482  0.499999  1
  W  W3  1  -0.000000  0.499504  0.500000  1
  W  W4  1  0.082321  0.624447  0.499999  1
  W  W5  1  0.166699  0.751069  0.499999  1
  W  W6  1  0.250507  0.875256  0.500000  1
  W  W7  1  -0.000000  0.249945  0.500000  1
  W  W8  1  0.083352  0.374869  0.500000  1
  W  W9  1  0.166817  0.499794  0.500000  1
  W  W10  1  0.249499  0.625250  0.500000  1
  W  W11  1  0.333611  0.749999  0.500000  1
  W  W12  1  0.416772  0.875048  0.500000  1
  W  W13  1  -0.000000  -0.000509  0.500000  1
  W  W14  1  0.083282  0.124862  0.500000  1
  W  W15  1  0.166660  0.249954  0.500000  1
  W  W16  1  0.250038  0.374938  0.500000  1
  W  W17  1  0.333225  0.500106  0.500000  1
  W  W18  1  0.416543  0.625030  0.500000  1
  W  W19  1  0.500000  0.749992  0.500000  1
  W  W20  1  0.583228  0.875048  0.500000  1
  W  W21  1  0.166807  0.000226  0.500000  1
  W  W22  1  0.250039  0.125066  0.500000  1
  W  W23  1  0.333343  0.250002  0.500000  1
  W  W24  1  0.416652  0.375029  0.500000  1
  W  W25  1  0.500000  0.500017  0.500000  1
  W  W26  1  0.583457  0.625030  0.500000  1
  W  W27  1  0.666389  0.749999  0.500000  1
  W  W28  1  0.749493  0.875256  0.500000  1
  W  W29  1  0.333448  0.000089  0.500000  1
  W  W30  1  0.416678  0.125020  0.500000  1
  W  W31  1  0.500000  0.250016  0.500000  1
  W  W32  1  0.583348  0.375029  0.500000  1
  W  W33  1  0.666775  0.500106  0.500000  1
  W  W34  1  0.750501  0.625250  0.500000  1
  W  W35  1  0.833301  0.751069  0.499999  1
  W  W36  1  0.915579  0.874482  0.499999  1
  W  W37  1  0.500000  0.000033  0.500000  1
  W  W38  1  0.583322  0.125020  0.500000  1
  W  W39  1  0.666657  0.250002  0.500000  1
  W  W40  1  0.749962  0.374938  0.500000  1
  W  W41  1  0.833183  0.499794  0.500000  1
  W  W42  1  0.917679  0.624447  0.499999  1
  W  W43  1  0.666552  0.000089  0.500000  1
  W  W44  1  0.749961  0.125066  0.500000  1
  W  W45  1  0.833340  0.249954  0.500000  1
  W  W46  1  0.916648  0.374869  0.500000  1
  W  W47  1  0.833193  0.000226  0.500000  1
  W  W48  1  0.916718  0.124862  0.500000  1
  S  S49  1  0.084038  0.792011  0.389843  1
  S  S50  1  0.167245  0.916974  0.389327  1
  S  S51  1  0.083340  0.541097  0.389315  1
  S  S52  1  0.165689  0.667163  0.389729  1
  S  S53  1  0.250570  0.791947  0.389321  1
  S  S54  1  0.333636  0.916833  0.389123  1
  S  S55  1  0.083343  0.291589  0.389228  1
  S  S56  1  0.166727  0.416533  0.389229  1
  S  S57  1  0.249862  0.541885  0.389259  1
  S  S58  1  0.333050  0.666660  0.389271  1
  S  S59  1  0.416788  0.791687  0.389213  1
  S  S60  1  0.500000  0.916703  0.389202  1
  S  S61  1  0.083177  0.041446  0.389255  1
  S  S62  1  0.166607  0.166610  0.389265  1
  S  S63  1  0.250007  0.291628  0.389240  1
  S  S64  1  0.333314  0.416734  0.389270  1
  S  S65  1  0.416624  0.541693  0.389282  1
  S  S66  1  0.500000  0.666622  0.389284  1
  S  S67  1  0.583212  0.791687  0.389213  1
  S  S68  1  0.666364  0.916833  0.389123  1
  S  S69  1  0.250101  0.041784  0.389226  1
  S  S70  1  0.333354  0.166689  0.389233  1
  S  S71  1  0.416667  0.291680  0.389257  1
  S  S72  1  0.500000  0.416674  0.389255  1
  S  S73  1  0.583376  0.541693  0.389282  1
  S  S74  1  0.666950  0.666660  0.389271  1
  S  S75  1  0.749430  0.791947  0.389321  1
  S  S76  1  0.832755  0.916974  0.389327  1
  S  S77  1  0.416717  0.041712  0.389216  1
  S  S78  1  0.500000  0.166676  0.389252  1
  S  S79  1  0.583333  0.291680  0.389257  1
  S  S80  1  0.666686  0.416734  0.389270  1
  S  S81  1  0.750138  0.541885  0.389259  1
  S  S82  1  0.834311  0.667163  0.389729  1
  S  S83  1  0.915962  0.792011  0.389844  1
  S  S84  1  0.000000  0.915652  0.389736  1
  S  S85  1  0.583283  0.041712  0.389216  1
  S  S86  1  0.666646  0.166689  0.389233  1
  S  S87  1  0.749993  0.291628  0.389240  1
  S  S88  1  0.833273  0.416533  0.389229  1
  S  S89  1  0.916660  0.541097  0.389315  1
  S  S90  1  -0.000000  0.666157  0.390020  1
  S  S91  1  0.749899  0.041784  0.389226  1
  S  S92  1  0.833393  0.166610  0.389265  1
  S  S93  1  0.916657  0.291589  0.389228  1
  S  S94  1  -0.000000  0.416344  0.389125  1
  S  S95  1  0.916823  0.041446  0.389255  1
  S  S96  1  0.000000  0.166598  0.389272  1
  S  S97  1  0.084034  0.792009  0.610152  1
  S  S98  1  0.167245  0.916975  0.610673  1
  S  S99  1  0.083340  0.541097  0.610686  1
  S  S100  1  0.165690  0.667162  0.610271  1
  S  S101  1  0.250570  0.791947  0.610679  1
  S  S102  1  0.333636  0.916833  0.610877  1
  S  S103  1  0.083343  0.291589  0.610772  1
  S  S104  1  0.166727  0.416533  0.610772  1
  S  S105  1  0.249862  0.541885  0.610741  1
  S  S106  1  0.333050  0.666660  0.610729  1
  S  S107  1  0.416788  0.791687  0.610787  1
  S  S108  1  0.500000  0.916703  0.610798  1
  S  S109  1  0.083177  0.041446  0.610745  1
  S  S110  1  0.166607  0.166610  0.610735  1
  S  S111  1  0.250007  0.291628  0.610760  1
  S  S112  1  0.333314  0.416734  0.610730  1
  S  S113  1  0.416624  0.541693  0.610718  1
  S  S114  1  0.500000  0.666622  0.610716  1
  S  S115  1  0.583212  0.791687  0.610787  1
  S  S116  1  0.666364  0.916833  0.610877  1
  S  S117  1  0.250101  0.041784  0.610774  1
  S  S118  1  0.333354  0.166689  0.610767  1
  S  S119  1  0.416667  0.291680  0.610743  1
  S  S120  1  0.500000  0.416674  0.610745  1
  S  S121  1  0.583376  0.541693  0.610718  1
  S  S122  1  0.666950  0.666660  0.610729  1
  S  S123  1  0.749430  0.791947  0.610679  1
  S  S124  1  0.832755  0.916975  0.610673  1
  S  S125  1  0.416717  0.041712  0.610784  1
  S  S126  1  0.500000  0.166676  0.610748  1
  S  S127  1  0.583333  0.291680  0.610743  1
  S  S128  1  0.666686  0.416734  0.610730  1
  S  S129  1  0.750138  0.541885  0.610741  1
  S  S130  1  0.834310  0.667162  0.610271  1
  S  S131  1  0.915966  0.792009  0.610152  1
  S  S132  1  0.000000  0.915652  0.610264  1
  S  S133  1  0.583283  0.041712  0.610784  1
  S  S134  1  0.666646  0.166689  0.610767  1
  S  S135  1  0.749993  0.291628  0.610760  1
  S  S136  1  0.833273  0.416533  0.610772  1
  S  S137  1  0.916660  0.541097  0.610686  1
  S  S138  1  -0.000000  0.666161  0.609976  1
  S  S139  1  0.749899  0.041784  0.610774  1
  S  S140  1  0.833393  0.166610  0.610735  1
  S  S141  1  0.916657  0.291589  0.610772  1
  S  S142  1  -0.000000  0.416344  0.610876  1
  S  S143  1  0.916823  0.041446  0.610745  1
  S  S144  1  -0.000000  0.166598  0.610728  1
