# 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  0.749992  0.500000  1
  W  W2  1  0.084764  0.876008  0.500000  1
  W  W3  1  -0.000000  0.499148  0.500000  1
  W  W4  1  0.083672  0.623450  0.500000  1
  W  W5  1  0.168418  0.750551  0.500000  1
  W  W6  1  0.250855  0.875386  0.500000  1
  W  W7  1  0.000000  0.249457  0.500000  1
  W  W8  1  0.083178  0.374548  0.500000  1
  W  W9  1  0.165973  0.499545  0.500000  1
  W  W10  1  0.249253  0.625496  0.500000  1
  W  W11  1  0.333573  0.750763  0.500000  1
  W  W12  1  0.416926  0.875263  0.500000  1
  W  W13  1  0.000000  -0.000905  0.500000  1
  W  W14  1  0.083508  0.124501  0.500000  1
  W  W15  1  0.166623  0.249458  0.500000  1
  W  W16  1  0.249991  0.374996  0.500000  1
  W  W17  1  0.332971  0.500222  0.500000  1
  W  W18  1  0.416585  0.625500  0.500000  1
  W  W19  1  0.500000  0.750250  0.500000  1
  W  W20  1  0.583074  0.875263  0.500000  1
  W  W21  1  0.167513  -0.000347  0.500000  1
  W  W22  1  0.249990  0.124950  0.500000  1
  W  W23  1  0.333263  0.249995  0.500000  1
  W  W24  1  0.416265  0.375402  0.500000  1
  W  W25  1  0.500000  0.500502  0.500000  1
  W  W26  1  0.583415  0.625500  0.500000  1
  W  W27  1  0.666427  0.750763  0.500000  1
  W  W28  1  0.749145  0.875386  0.500000  1
  W  W29  1  0.333704  0.000013  0.500000  1
  W  W30  1  0.416967  0.125154  0.500000  1
  W  W31  1  0.500000  0.249886  0.500000  1
  W  W32  1  0.583735  0.375402  0.500000  1
  W  W33  1  0.667029  0.500222  0.500000  1
  W  W34  1  0.750747  0.625496  0.500000  1
  W  W35  1  0.831582  0.750551  0.500000  1
  W  W36  1  0.915236  0.876008  0.500000  1
  W  W37  1  0.500000  0.000004  0.500000  1
  W  W38  1  0.583033  0.125154  0.500000  1
  W  W39  1  0.666737  0.249995  0.500000  1
  W  W40  1  0.750009  0.374996  0.500000  1
  W  W41  1  0.834027  0.499545  0.500000  1
  W  W42  1  0.916328  0.623450  0.500000  1
  W  W43  1  0.666296  0.000013  0.500000  1
  W  W44  1  0.750010  0.124950  0.500000  1
  W  W45  1  0.833377  0.249459  0.500000  1
  W  W46  1  0.916822  0.374548  0.500000  1
  W  W47  1  0.832487  -0.000347  0.500000  1
  W  W48  1  0.916492  0.124501  0.500000  1
  S  S49  1  0.084662  0.792325  0.390190  1
  S  S50  1  0.167676  0.916845  0.388870  1
  S  S51  1  0.083054  0.540835  0.388886  1
  S  S52  1  0.165845  0.667119  0.389914  1
  S  S53  1  0.250754  0.792266  0.388869  1
  S  S54  1  0.333917  0.916916  0.389303  1
  S  S55  1  0.083299  0.291183  0.389597  1
  S  S56  1  0.166492  0.416338  0.389550  1
  S  S57  1  0.249464  0.541955  0.389729  1
  S  S58  1  0.332969  0.667031  0.389664  1
  S  S59  1  0.416871  0.791950  0.389369  1
  S  S60  1  0.500000  0.916846  0.389307  1
  S  S61  1  0.083406  0.041034  0.389694  1
  S  S62  1  0.166595  0.166258  0.389517  1
  S  S63  1  0.249857  0.291551  0.389686  1
  S  S64  1  0.333045  0.416982  0.389586  1
  S  S65  1  0.416424  0.542078  0.389737  1
  S  S66  1  0.500000  0.666951  0.389537  1
  S  S67  1  0.583129  0.791950  0.389369  1
  S  S68  1  0.666082  0.916916  0.389304  1
  S  S69  1  0.250382  0.041668  0.389491  1
  S  S70  1  0.333376  0.166645  0.389674  1
  S  S71  1  0.416649  0.291870  0.389821  1
  S  S72  1  0.500000  0.417000  0.389883  1
  S  S73  1  0.583576  0.542078  0.389737  1
  S  S74  1  0.667031  0.667031  0.389664  1
  S  S75  1  0.749246  0.792266  0.388869  1
  S  S76  1  0.832324  0.916845  0.388870  1
  S  S77  1  0.416838  0.041792  0.389540  1
  S  S78  1  0.500000  0.166764  0.389481  1
  S  S79  1  0.583350  0.291870  0.389821  1
  S  S80  1  0.666955  0.416982  0.389586  1
  S  S81  1  0.750536  0.541955  0.389728  1
  S  S82  1  0.834155  0.667119  0.389914  1
  S  S83  1  0.915338  0.792325  0.390190  1
  S  S84  1  0.000000  0.915757  0.389920  1
  S  S85  1  0.583161  0.041792  0.389540  1
  S  S86  1  0.666624  0.166645  0.389674  1
  S  S87  1  0.750143  0.291551  0.389686  1
  S  S88  1  0.833508  0.416338  0.389550  1
  S  S89  1  0.916946  0.540835  0.388886  1
  S  S90  1  0.000000  0.665352  0.390203  1
  S  S91  1  0.749618  0.041668  0.389491  1
  S  S92  1  0.833405  0.166258  0.389517  1
  S  S93  1  0.916701  0.291183  0.389597  1
  S  S94  1  0.000000  0.415993  0.389378  1
  S  S95  1  0.916594  0.041034  0.389694  1
  S  S96  1  0.000000  0.166053  0.389698  1
  S  S97  1  0.084662  0.792325  0.609810  1
  S  S98  1  0.167676  0.916845  0.611130  1
  S  S99  1  0.083054  0.540835  0.611114  1
  S  S100  1  0.165845  0.667119  0.610086  1
  S  S101  1  0.250754  0.792266  0.611131  1
  S  S102  1  0.333918  0.916916  0.610696  1
  S  S103  1  0.083299  0.291183  0.610403  1
  S  S104  1  0.166492  0.416338  0.610450  1
  S  S105  1  0.249464  0.541955  0.610272  1
  S  S106  1  0.332969  0.667031  0.610336  1
  S  S107  1  0.416871  0.791950  0.610631  1
  S  S108  1  0.500000  0.916846  0.610693  1
  S  S109  1  0.083406  0.041034  0.610306  1
  S  S110  1  0.166595  0.166258  0.610483  1
  S  S111  1  0.249857  0.291551  0.610314  1
  S  S112  1  0.333045  0.416982  0.610414  1
  S  S113  1  0.416424  0.542078  0.610263  1
  S  S114  1  0.500000  0.666951  0.610463  1
  S  S115  1  0.583129  0.791950  0.610631  1
  S  S116  1  0.666083  0.916916  0.610697  1
  S  S117  1  0.250382  0.041668  0.610509  1
  S  S118  1  0.333376  0.166645  0.610326  1
  S  S119  1  0.416650  0.291870  0.610179  1
  S  S120  1  0.500000  0.417000  0.610117  1
  S  S121  1  0.583576  0.542078  0.610263  1
  S  S122  1  0.667031  0.667031  0.610336  1
  S  S123  1  0.749246  0.792266  0.611131  1
  S  S124  1  0.832324  0.916845  0.611130  1
  S  S125  1  0.416839  0.041792  0.610460  1
  S  S126  1  0.500000  0.166764  0.610519  1
  S  S127  1  0.583351  0.291870  0.610179  1
  S  S128  1  0.666955  0.416982  0.610414  1
  S  S129  1  0.750536  0.541955  0.610272  1
  S  S130  1  0.834155  0.667119  0.610086  1
  S  S131  1  0.915338  0.792325  0.609810  1
  S  S132  1  0.000000  0.915757  0.610080  1
  S  S133  1  0.583162  0.041792  0.610460  1
  S  S134  1  0.666624  0.166645  0.610326  1
  S  S135  1  0.750143  0.291551  0.610314  1
  S  S136  1  0.833508  0.416338  0.610450  1
  S  S137  1  0.916946  0.540835  0.611114  1
  S  S138  1  -0.000000  0.665352  0.609797  1
  S  S139  1  0.749618  0.041668  0.610509  1
  S  S140  1  0.833405  0.166258  0.610483  1
  S  S141  1  0.916701  0.291183  0.610403  1
  S  S142  1  -0.000000  0.415993  0.610622  1
  S  S143  1  0.916594  0.041034  0.610306  1
  S  S144  1  -0.000000  0.166053  0.610302  1
