# 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  0.791664  0.376824  1
  W  W2  1  0.001505  0.750778  0.507790  1
  W  W3  1  0.083333  0.873475  0.507769  1
  W  W4  1  0.000098  0.500508  0.500236  1
  W  W5  1  0.083332  0.626080  0.503697  1
  W  W6  1  0.165162  0.750777  0.507790  1
  W  W7  1  0.248956  0.874466  0.503532  1
  W  W8  1  0.000105  0.249976  0.498883  1
  W  W9  1  0.083334  0.375269  0.499283  1
  W  W10  1  0.166569  0.500508  0.500236  1
  W  W11  1  0.249380  0.625771  0.500878  1
  W  W12  1  0.332330  0.750150  0.500635  1
  W  W13  1  0.416301  0.874729  0.499931  1
  W  W14  1  0.000382  -0.000836  0.501035  1
  W  W15  1  0.083333  0.124531  0.499374  1
  W  W16  1  0.166562  0.249976  0.498883  1
  W  W17  1  0.249836  0.375194  0.498995  1
  W  W18  1  0.333055  0.500514  0.499000  1
  W  W19  1  0.416230  0.625305  0.498863  1
  W  W20  1  0.499703  0.749959  0.498602  1
  W  W21  1  0.583333  0.874768  0.498904  1
  W  W22  1  0.166284  -0.000836  0.501035  1
  W  W23  1  0.249598  0.124614  0.499292  1
  W  W24  1  0.333098  0.249913  0.498875  1
  W  W25  1  0.416456  0.375198  0.498658  1
  W  W26  1  0.499939  0.500238  0.498438  1
  W  W27  1  0.583333  0.625221  0.498286  1
  W  W28  1  0.666964  0.749959  0.498602  1
  W  W29  1  0.750366  0.874729  0.499931  1
  W  W30  1  0.332888  -0.000379  0.500263  1
  W  W31  1  0.416456  0.124782  0.499225  1
  W  W32  1  0.499876  0.249920  0.498849  1
  W  W33  1  0.583333  0.375196  0.498562  1
  W  W34  1  0.666728  0.500238  0.498438  1
  W  W35  1  0.750436  0.625305  0.498863  1
  W  W36  1  0.834337  0.750150  0.500635  1
  W  W37  1  0.917711  0.874466  0.503532  1
  W  W38  1  0.499779  -0.000299  0.499379  1
  W  W39  1  0.583333  0.124743  0.499111  1
  W  W40  1  0.666790  0.249920  0.498849  1
  W  W41  1  0.750211  0.375198  0.498657  1
  W  W42  1  0.833611  0.500514  0.499000  1
  W  W43  1  0.917285  0.625771  0.500878  1
  W  W44  1  0.666887  -0.000299  0.499379  1
  W  W45  1  0.750211  0.124782  0.499226  1
  W  W46  1  0.833569  0.249913  0.498875  1
  W  W47  1  0.916831  0.375194  0.498994  1
  W  W48  1  0.833779  -0.000379  0.500263  1
  W  W49  1  0.917069  0.124614  0.499291  1
  S  S50  1  0.165025  0.913378  0.392541  1
  S  S51  1  0.083333  0.543269  0.390740  1
  S  S52  1  0.164106  0.669575  0.392587  1
  S  S53  1  0.245785  0.792140  0.392402  1
  S  S54  1  0.331780  0.915868  0.390605  1
  S  S55  1  0.083334  0.291873  0.388273  1
  S  S56  1  0.166454  0.417425  0.388782  1
  S  S57  1  0.249176  0.542852  0.389254  1
  S  S58  1  0.332152  0.667256  0.389165  1
  S  S59  1  0.415249  0.791638  0.388893  1
  S  S60  1  0.499451  0.916331  0.388614  1
  S  S61  1  0.083333  0.040541  0.389542  1
  S  S62  1  0.166474  0.166267  0.388439  1
  S  S63  1  0.249775  0.291770  0.388207  1
  S  S64  1  0.332952  0.417070  0.388222  1
  S  S65  1  0.416183  0.542060  0.388020  1
  S  S66  1  0.499575  0.666819  0.387756  1
  S  S67  1  0.583334  0.791632  0.387924  1
  S  S68  1  0.667216  0.916331  0.388614  1
  S  S69  1  0.249213  0.040543  0.389404  1
  S  S70  1  0.332964  0.166250  0.388508  1
  S  S71  1  0.416458  0.291615  0.388223  1
  S  S72  1  0.499846  0.416818  0.387910  1
  S  S73  1  0.583333  0.541873  0.387639  1
  S  S74  1  0.667092  0.666819  0.387756  1
  S  S75  1  0.751419  0.791638  0.388892  1
  S  S76  1  0.834887  0.915868  0.390605  1
  S  S77  1  0.416055  0.041108  0.388932  1
  S  S78  1  0.499829  0.166331  0.388447  1
  S  S79  1  0.583333  0.291573  0.388233  1
  S  S80  1  0.666821  0.416818  0.387910  1
  S  S81  1  0.750483  0.542060  0.388020  1
  S  S82  1  0.834514  0.667255  0.389165  1
  S  S83  1  0.920882  0.792140  0.392402  1
  S  S84  1  0.001641  0.913378  0.392541  1
  S  S85  1  0.583333  0.041267  0.388637  1
  S  S86  1  0.666838  0.166331  0.388448  1
  S  S87  1  0.750209  0.291615  0.388222  1
  S  S88  1  0.833715  0.417069  0.388222  1
  S  S89  1  0.917491  0.542851  0.389254  1
  S  S90  1  0.002560  0.669575  0.392587  1
  S  S91  1  0.750612  0.041108  0.388933  1
  S  S92  1  0.833703  0.166249  0.388508  1
  S  S93  1  0.916892  0.291770  0.388207  1
  S  S94  1  0.000213  0.417425  0.388782  1
  S  S95  1  0.917454  0.040543  0.389403  1
  S  S96  1  0.000193  0.166267  0.388439  1
  S  S97  1  0.083334  0.791672  0.620184  1
  S  S98  1  0.166997  0.917186  0.615470  1
  S  S99  1  0.083333  0.541193  0.611980  1
  S  S100  1  0.167130  0.666172  0.615503  1
  S  S101  1  0.250849  0.791578  0.615343  1
  S  S102  1  0.333930  0.916745  0.611781  1
  S  S103  1  0.083333  0.291654  0.609676  1
  S  S104  1  0.166715  0.416679  0.610211  1
  S  S105  1  0.250259  0.541941  0.610753  1
  S  S106  1  0.333477  0.666737  0.610854  1
  S  S107  1  0.416764  0.791273  0.610389  1
  S  S108  1  0.500159  0.916328  0.610069  1
  S  S109  1  0.083333  0.041657  0.611229  1
  S  S110  1  0.166518  0.166637  0.609875  1
  S  S111  1  0.249826  0.291711  0.609556  1
  S  S112  1  0.333260  0.416917  0.609475  1
  S  S113  1  0.416678  0.541932  0.609437  1
  S  S114  1  0.500018  0.666697  0.609262  1
  S  S115  1  0.583333  0.791386  0.609306  1
  S  S116  1  0.666508  0.916328  0.610069  1
  S  S117  1  0.249671  0.041666  0.610904  1
  S  S118  1  0.333056  0.166577  0.609734  1
  S  S119  1  0.416504  0.291772  0.609348  1
  S  S120  1  0.499936  0.416916  0.609160  1
  S  S121  1  0.583333  0.541906  0.609025  1
  S  S122  1  0.666648  0.666696  0.609263  1
  S  S123  1  0.749903  0.791273  0.610389  1
  S  S124  1  0.832736  0.916745  0.611781  1
  S  S125  1  0.416638  0.041543  0.610283  1
  S  S126  1  0.499902  0.166571  0.609656  1
  S  S127  1  0.583333  0.291767  0.609257  1
  S  S128  1  0.666731  0.416916  0.609160  1
  S  S129  1  0.749989  0.541932  0.609437  1
  S  S130  1  0.833188  0.666737  0.610854  1
  S  S131  1  0.915817  0.791578  0.615343  1
  S  S132  1  -0.000331  0.917186  0.615470  1
  S  S133  1  0.583333  0.041433  0.609876  1
  S  S134  1  0.666765  0.166571  0.609656  1
  S  S135  1  0.750163  0.291772  0.609348  1
  S  S136  1  0.833406  0.416916  0.609476  1
  S  S137  1  0.916408  0.541941  0.610752  1
  S  S138  1  -0.000467  0.666173  0.615503  1
  S  S139  1  0.750028  0.041544  0.610283  1
  S  S140  1  0.833611  0.166577  0.609735  1
  S  S141  1  0.916841  0.291712  0.609555  1
  S  S142  1  -0.000048  0.416679  0.610212  1
  S  S143  1  0.916996  0.041666  0.610904  1
  S  S144  1  0.000149  0.166637  0.609875  1
