# 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  0.749987  0.500000  1
  W  W2  1  0.084855  0.876065  0.500000  1
  W  W3  1  0.000000  0.498993  0.500000  1
  W  W4  1  0.083666  0.623307  0.500000  1
  W  W5  1  0.168487  0.750624  0.500000  1
  W  W6  1  0.250885  0.875483  0.500000  1
  W  W7  1  0.000000  0.249282  0.500000  1
  W  W8  1  0.083332  0.374222  0.500000  1
  W  W9  1  0.166075  0.499348  0.500000  1
  W  W10  1  0.249433  0.625391  0.500000  1
  W  W11  1  0.333656  0.750834  0.500000  1
  W  W12  1  0.417048  0.875434  0.500000  1
  W  W13  1  0.000000  -0.000728  0.500000  1
  W  W14  1  0.083423  0.124443  0.500000  1
  W  W15  1  0.166676  0.249495  0.500000  1
  W  W16  1  0.249905  0.374742  0.500000  1
  W  W17  1  0.333078  0.500228  0.500000  1
  W  W18  1  0.416554  0.625439  0.500000  1
  W  W19  1  0.500000  0.750446  0.500000  1
  W  W20  1  0.582952  0.875434  0.500000  1
  W  W21  1  0.167586  -0.000221  0.500000  1
  W  W22  1  0.250270  0.124950  0.500000  1
  W  W23  1  0.333357  0.250002  0.500000  1
  W  W24  1  0.416544  0.375257  0.500000  1
  W  W25  1  0.500000  0.500435  0.500000  1
  W  W26  1  0.583446  0.625439  0.500000  1
  W  W27  1  0.666344  0.750834  0.500000  1
  W  W28  1  0.749115  0.875483  0.500000  1
  W  W29  1  0.333815  0.000317  0.500000  1
  W  W30  1  0.416835  0.125205  0.500000  1
  W  W31  1  0.500000  0.250187  0.500000  1
  W  W32  1  0.583456  0.375257  0.500000  1
  W  W33  1  0.666922  0.500228  0.500000  1
  W  W34  1  0.750567  0.625391  0.500000  1
  W  W35  1  0.831513  0.750624  0.500000  1
  W  W36  1  0.915145  0.876065  0.500000  1
  W  W37  1  0.500000  0.000276  0.500000  1
  W  W38  1  0.583165  0.125205  0.500000  1
  W  W39  1  0.666643  0.250002  0.500000  1
  W  W40  1  0.750095  0.374742  0.500000  1
  W  W41  1  0.833925  0.499348  0.500000  1
  W  W42  1  0.916334  0.623307  0.500000  1
  W  W43  1  0.666185  0.000317  0.500000  1
  W  W44  1  0.749730  0.124950  0.500000  1
  W  W45  1  0.833324  0.249495  0.500000  1
  W  W46  1  0.916668  0.374222  0.500000  1
  W  W47  1  0.832414  -0.000221  0.500000  1
  W  W48  1  0.916577  0.124443  0.500000  1
  S  S49  1  0.084697  0.792363  0.390153  1
  S  S50  1  0.167727  0.916931  0.388815  1
  S  S51  1  0.083094  0.540667  0.388876  1
  S  S52  1  0.165951  0.667065  0.389937  1
  S  S53  1  0.250813  0.792352  0.388834  1
  S  S54  1  0.333947  0.917099  0.389285  1
  S  S55  1  0.083301  0.290971  0.389425  1
  S  S56  1  0.166516  0.416186  0.389409  1
  S  S57  1  0.249528  0.541841  0.389672  1
  S  S58  1  0.333044  0.667080  0.389607  1
  S  S59  1  0.416869  0.792104  0.389289  1
  S  S60  1  0.500000  0.917075  0.389193  1
  S  S61  1  0.083477  0.041063  0.389590  1
  S  S62  1  0.166690  0.166207  0.389476  1
  S  S63  1  0.249926  0.291433  0.389513  1
  S  S64  1  0.333109  0.416850  0.389576  1
  S  S65  1  0.416475  0.542045  0.389589  1
  S  S66  1  0.500000  0.667029  0.389518  1
  S  S67  1  0.583131  0.792104  0.389289  1
  S  S68  1  0.666053  0.917099  0.389285  1
  S  S69  1  0.250424  0.041728  0.389336  1
  S  S70  1  0.333455  0.166728  0.389458  1
  S  S71  1  0.416643  0.291882  0.389573  1
  S  S72  1  0.500000  0.417012  0.389641  1
  S  S73  1  0.583525  0.542045  0.389589  1
  S  S74  1  0.666956  0.667080  0.389607  1
  S  S75  1  0.749187  0.792352  0.388834  1
  S  S76  1  0.832273  0.916931  0.388815  1
  S  S77  1  0.416891  0.041966  0.389324  1
  S  S78  1  0.500000  0.166928  0.389431  1
  S  S79  1  0.583357  0.291882  0.389573  1
  S  S80  1  0.666891  0.416850  0.389576  1
  S  S81  1  0.750472  0.541841  0.389671  1
  S  S82  1  0.834049  0.667065  0.389937  1
  S  S83  1  0.915303  0.792363  0.390153  1
  S  S84  1  0.000000  0.915865  0.389921  1
  S  S85  1  0.583109  0.041966  0.389324  1
  S  S86  1  0.666545  0.166728  0.389459  1
  S  S87  1  0.750074  0.291433  0.389513  1
  S  S88  1  0.833484  0.416186  0.389409  1
  S  S89  1  0.916906  0.540667  0.388876  1
  S  S90  1  0.000000  0.665261  0.390178  1
  S  S91  1  0.749576  0.041728  0.389336  1
  S  S92  1  0.833310  0.166207  0.389476  1
  S  S93  1  0.916699  0.290971  0.389425  1
  S  S94  1  0.000000  0.415755  0.389408  1
  S  S95  1  0.916523  0.041063  0.389590  1
  S  S96  1  0.000000  0.165961  0.389508  1
  S  S97  1  0.084697  0.792363  0.609847  1
  S  S98  1  0.167727  0.916931  0.611185  1
  S  S99  1  0.083094  0.540667  0.611124  1
  S  S100  1  0.165951  0.667065  0.610063  1
  S  S101  1  0.250813  0.792352  0.611166  1
  S  S102  1  0.333947  0.917099  0.610715  1
  S  S103  1  0.083301  0.290971  0.610575  1
  S  S104  1  0.166516  0.416186  0.610591  1
  S  S105  1  0.249528  0.541841  0.610328  1
  S  S106  1  0.333044  0.667080  0.610393  1
  S  S107  1  0.416869  0.792104  0.610711  1
  S  S108  1  0.500000  0.917075  0.610807  1
  S  S109  1  0.083477  0.041063  0.610410  1
  S  S110  1  0.166690  0.166207  0.610524  1
  S  S111  1  0.249926  0.291433  0.610487  1
  S  S112  1  0.333109  0.416850  0.610424  1
  S  S113  1  0.416475  0.542045  0.610411  1
  S  S114  1  0.500000  0.667029  0.610482  1
  S  S115  1  0.583131  0.792104  0.610711  1
  S  S116  1  0.666053  0.917099  0.610715  1
  S  S117  1  0.250424  0.041728  0.610664  1
  S  S118  1  0.333455  0.166728  0.610541  1
  S  S119  1  0.416643  0.291882  0.610427  1
  S  S120  1  0.500000  0.417012  0.610359  1
  S  S121  1  0.583525  0.542045  0.610411  1
  S  S122  1  0.666956  0.667080  0.610393  1
  S  S123  1  0.749187  0.792352  0.611166  1
  S  S124  1  0.832273  0.916931  0.611185  1
  S  S125  1  0.416891  0.041966  0.610676  1
  S  S126  1  0.500000  0.166928  0.610569  1
  S  S127  1  0.583357  0.291882  0.610427  1
  S  S128  1  0.666891  0.416850  0.610424  1
  S  S129  1  0.750472  0.541841  0.610328  1
  S  S130  1  0.834049  0.667065  0.610063  1
  S  S131  1  0.915303  0.792363  0.609847  1
  S  S132  1  -0.000000  0.915865  0.610079  1
  S  S133  1  0.583109  0.041966  0.610676  1
  S  S134  1  0.666545  0.166728  0.610541  1
  S  S135  1  0.750074  0.291433  0.610487  1
  S  S136  1  0.833484  0.416186  0.610591  1
  S  S137  1  0.916906  0.540667  0.611124  1
  S  S138  1  -0.000000  0.665261  0.609822  1
  S  S139  1  0.749576  0.041728  0.610664  1
  S  S140  1  0.833310  0.166207  0.610524  1
  S  S141  1  0.916699  0.290971  0.610575  1
  S  S142  1  0.000000  0.415755  0.610592  1
  S  S143  1  0.916523  0.041063  0.610410  1
  S  S144  1  -0.000000  0.165961  0.610492  1
