# 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  0.791760  0.380198  1
  W  W2  1  0.001402  0.750699  0.508557  1
  W  W3  1  0.083333  0.873636  0.508671  1
  W  W4  1  -0.000052  0.500374  0.500290  1
  W  W5  1  0.083333  0.625880  0.504163  1
  W  W6  1  0.165265  0.750699  0.508556  1
  W  W7  1  0.249132  0.874542  0.504015  1
  W  W8  1  0.000080  0.250025  0.498961  1
  W  W9  1  0.083333  0.375242  0.499329  1
  W  W10  1  0.166718  0.500374  0.500290  1
  W  W11  1  0.249421  0.625665  0.501095  1
  W  W12  1  0.332438  0.750098  0.500928  1
  W  W13  1  0.416426  0.874685  0.500038  1
  W  W14  1  0.000365  -0.000726  0.501428  1
  W  W15  1  0.083333  0.124810  0.499653  1
  W  W16  1  0.166587  0.250025  0.498961  1
  W  W17  1  0.249894  0.375187  0.498821  1
  W  W18  1  0.333130  0.500360  0.498837  1
  W  W19  1  0.416440  0.625157  0.498952  1
  W  W20  1  0.499739  0.749923  0.498779  1
  W  W21  1  0.583333  0.874782  0.498991  1
  W  W22  1  0.166302  -0.000727  0.501429  1
  W  W23  1  0.249738  0.124742  0.499331  1
  W  W24  1  0.333168  0.249977  0.498477  1
  W  W25  1  0.416547  0.375150  0.498063  1
  W  W26  1  0.499929  0.500165  0.498065  1
  W  W27  1  0.583333  0.625101  0.498261  1
  W  W28  1  0.666928  0.749923  0.498779  1
  W  W29  1  0.750241  0.874684  0.500038  1
  W  W30  1  0.332962  -0.000194  0.500305  1
  W  W31  1  0.416482  0.124831  0.498814  1
  W  W32  1  0.499931  0.249975  0.498009  1
  W  W33  1  0.583333  0.375094  0.497749  1
  W  W34  1  0.666737  0.500164  0.498065  1
  W  W35  1  0.750226  0.625156  0.498951  1
  W  W36  1  0.834229  0.750098  0.500928  1
  W  W37  1  0.917535  0.874542  0.504015  1
  W  W38  1  0.499845  -0.000265  0.499230  1
  W  W39  1  0.583333  0.124826  0.498516  1
  W  W40  1  0.666735  0.249975  0.498009  1
  W  W41  1  0.750120  0.375150  0.498063  1
  W  W42  1  0.833537  0.500360  0.498837  1
  W  W43  1  0.917245  0.625664  0.501096  1
  W  W44  1  0.666821  -0.000265  0.499230  1
  W  W45  1  0.750185  0.124831  0.498814  1
  W  W46  1  0.833498  0.249977  0.498476  1
  W  W47  1  0.916773  0.375186  0.498821  1
  W  W48  1  0.833705  -0.000194  0.500305  1
  W  W49  1  0.916929  0.124742  0.499331  1
  S  S50  1  0.165043  0.913491  0.393270  1
  S  S51  1  0.083333  0.543208  0.391112  1
  S  S52  1  0.164126  0.669497  0.393213  1
  S  S53  1  0.245872  0.792119  0.393057  1
  S  S54  1  0.331801  0.915882  0.390968  1
  S  S55  1  0.083334  0.291900  0.388342  1
  S  S56  1  0.166427  0.417357  0.388722  1
  S  S57  1  0.249250  0.542769  0.389259  1
  S  S58  1  0.332243  0.667185  0.389512  1
  S  S59  1  0.415368  0.791580  0.389061  1
  S  S60  1  0.499497  0.916314  0.388641  1
  S  S61  1  0.083333  0.040741  0.390049  1
  S  S62  1  0.166473  0.166359  0.388538  1
  S  S63  1  0.249699  0.291776  0.387993  1
  S  S64  1  0.332897  0.417071  0.387823  1
  S  S65  1  0.416217  0.542035  0.387784  1
  S  S66  1  0.499611  0.666811  0.387808  1
  S  S67  1  0.583333  0.791586  0.388087  1
  S  S68  1  0.667171  0.916314  0.388641  1
  S  S69  1  0.249196  0.040674  0.389584  1
  S  S70  1  0.332917  0.166287  0.388166  1
  S  S71  1  0.416366  0.291634  0.387464  1
  S  S72  1  0.499829  0.416853  0.387199  1
  S  S73  1  0.583333  0.541889  0.387321  1
  S  S74  1  0.667055  0.666811  0.387808  1
  S  S75  1  0.751299  0.791579  0.389061  1
  S  S76  1  0.834866  0.915882  0.390968  1
  S  S77  1  0.416082  0.041095  0.388731  1
  S  S78  1  0.499802  0.166291  0.387732  1
  S  S79  1  0.583333  0.291592  0.387169  1
  S  S80  1  0.666838  0.416853  0.387199  1
  S  S81  1  0.750449  0.542035  0.387784  1
  S  S82  1  0.834424  0.667184  0.389513  1
  S  S83  1  0.920795  0.792119  0.393057  1
  S  S84  1  0.001624  0.913490  0.393269  1
  S  S85  1  0.583333  0.041172  0.388331  1
  S  S86  1  0.666865  0.166291  0.387731  1
  S  S87  1  0.750301  0.291634  0.387464  1
  S  S88  1  0.833770  0.417071  0.387823  1
  S  S89  1  0.917416  0.542769  0.389259  1
  S  S90  1  0.002540  0.669498  0.393213  1
  S  S91  1  0.750585  0.041095  0.388730  1
  S  S92  1  0.833750  0.166288  0.388166  1
  S  S93  1  0.916969  0.291776  0.387992  1
  S  S94  1  0.000240  0.417358  0.388722  1
  S  S95  1  0.917471  0.040674  0.389583  1
  S  S96  1  0.000193  0.166359  0.388537  1
  S  S97  1  0.083333  0.791643  0.620957  1
  S  S98  1  0.167195  0.917431  0.615913  1
  S  S99  1  0.083333  0.540885  0.612039  1
  S  S100  1  0.167303  0.665922  0.615821  1
  S  S101  1  0.251145  0.791564  0.615685  1
  S  S102  1  0.334202  0.916923  0.611860  1
  S  S103  1  0.083333  0.291712  0.609801  1
  S  S104  1  0.166852  0.416524  0.610231  1
  S  S105  1  0.250420  0.541698  0.610744  1
  S  S106  1  0.333698  0.666542  0.610883  1
  S  S107  1  0.416942  0.791305  0.610520  1
  S  S108  1  0.500253  0.916460  0.610087  1
  S  S109  1  0.083333  0.041944  0.611412  1
  S  S110  1  0.166676  0.166823  0.610030  1
  S  S111  1  0.250075  0.291726  0.609418  1
  S  S112  1  0.333487  0.416761  0.609208  1
  S  S113  1  0.416841  0.541652  0.609318  1
  S  S114  1  0.500129  0.666587  0.609355  1
  S  S115  1  0.583333  0.791373  0.609446  1
  S  S116  1  0.666413  0.916460  0.610087  1
  S  S117  1  0.249901  0.041899  0.611006  1
  S  S118  1  0.333304  0.166763  0.609521  1
  S  S119  1  0.416717  0.291766  0.608792  1
  S  S120  1  0.500051  0.416718  0.608616  1
  S  S121  1  0.583333  0.541687  0.608820  1
  S  S122  1  0.666538  0.666587  0.609356  1
  S  S123  1  0.749725  0.791306  0.610520  1
  S  S124  1  0.832465  0.916923  0.611860  1
  S  S125  1  0.416818  0.041800  0.610133  1
  S  S126  1  0.500018  0.166770  0.609047  1
  S  S127  1  0.583333  0.291762  0.608553  1
  S  S128  1  0.666616  0.416718  0.608616  1
  S  S129  1  0.749825  0.541652  0.609318  1
  S  S130  1  0.832967  0.666542  0.610883  1
  S  S131  1  0.915521  0.791564  0.615686  1
  S  S132  1  -0.000528  0.917431  0.615912  1
  S  S133  1  0.583333  0.041645  0.609617  1
  S  S134  1  0.666648  0.166770  0.609047  1
  S  S135  1  0.749950  0.291766  0.608791  1
  S  S136  1  0.833179  0.416760  0.609208  1
  S  S137  1  0.916247  0.541698  0.610744  1
  S  S138  1  -0.000636  0.665922  0.615821  1
  S  S139  1  0.749848  0.041800  0.610133  1
  S  S140  1  0.833362  0.166763  0.609521  1
  S  S141  1  0.916592  0.291726  0.609418  1
  S  S142  1  -0.000185  0.416524  0.610230  1
  S  S143  1  0.916765  0.041899  0.611006  1
  S  S144  1  -0.000009  0.166823  0.610030  1
