# 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  0.749782  0.500000  1
  W  W2  1  0.084846  0.875489  0.500000  1
  W  W3  1  0.000000  0.498712  0.500000  1
  W  W4  1  0.082840  0.623546  0.500000  1
  W  W5  1  0.167659  0.751084  0.500000  1
  W  W6  1  0.251058  0.875654  0.500000  1
  W  W7  1  -0.000000  0.249439  0.500000  1
  W  W8  1  0.083360  0.374239  0.500000  1
  W  W9  1  0.166614  0.499262  0.500000  1
  W  W10  1  0.249602  0.625243  0.500000  1
  W  W11  1  0.333845  0.750473  0.500000  1
  W  W12  1  0.417005  0.875450  0.500000  1
  W  W13  1  0.000000  -0.000415  0.500000  1
  W  W14  1  0.083404  0.124639  0.500000  1
  W  W15  1  0.166736  0.249608  0.500000  1
  W  W16  1  0.250048  0.374647  0.500000  1
  W  W17  1  0.333169  0.500108  0.500000  1
  W  W18  1  0.416569  0.625280  0.500000  1
  W  W19  1  0.500000  0.750356  0.500000  1
  W  W20  1  0.582995  0.875450  0.500000  1
  W  W21  1  0.167382  0.000249  0.500000  1
  W  W22  1  0.250286  0.125080  0.500000  1
  W  W23  1  0.333421  0.249972  0.500000  1
  W  W24  1  0.416649  0.375090  0.500000  1
  W  W25  1  0.500000  0.500195  0.500000  1
  W  W26  1  0.583431  0.625280  0.500000  1
  W  W27  1  0.666155  0.750473  0.500000  1
  W  W28  1  0.748942  0.875654  0.500000  1
  W  W29  1  0.333819  0.000390  0.500000  1
  W  W30  1  0.416794  0.125224  0.500000  1
  W  W31  1  0.500000  0.250130  0.500000  1
  W  W32  1  0.583351  0.375090  0.500000  1
  W  W33  1  0.666831  0.500108  0.500000  1
  W  W34  1  0.750398  0.625243  0.500000  1
  W  W35  1  0.832341  0.751084  0.500000  1
  W  W36  1  0.915154  0.875489  0.500000  1
  W  W37  1  0.500000  0.000363  0.500000  1
  W  W38  1  0.583206  0.125224  0.500000  1
  W  W39  1  0.666579  0.249972  0.500000  1
  W  W40  1  0.749952  0.374647  0.500000  1
  W  W41  1  0.833386  0.499262  0.500000  1
  W  W42  1  0.917160  0.623546  0.500000  1
  W  W43  1  0.666181  0.000390  0.500000  1
  W  W44  1  0.749714  0.125080  0.500000  1
  W  W45  1  0.833264  0.249608  0.500000  1
  W  W46  1  0.916640  0.374239  0.500000  1
  W  W47  1  0.832618  0.000249  0.500000  1
  W  W48  1  0.916596  0.124639  0.500000  1
  S  S49  1  0.085125  0.792687  0.389879  1
  S  S50  1  0.167725  0.917203  0.389067  1
  S  S51  1  0.083314  0.540475  0.389125  1
  S  S52  1  0.165763  0.667142  0.389947  1
  S  S53  1  0.250943  0.792281  0.389130  1
  S  S54  1  0.334033  0.917197  0.389045  1
  S  S55  1  0.083356  0.291056  0.389223  1
  S  S56  1  0.166690  0.416083  0.389250  1
  S  S57  1  0.249723  0.541789  0.389389  1
  S  S58  1  0.333093  0.666908  0.389367  1
  S  S59  1  0.416927  0.792050  0.389166  1
  S  S60  1  0.500000  0.917088  0.389103  1
  S  S61  1  0.083392  0.041312  0.389317  1
  S  S62  1  0.166690  0.166356  0.389266  1
  S  S63  1  0.250020  0.291400  0.389241  1
  S  S64  1  0.333254  0.416737  0.389355  1
  S  S65  1  0.416564  0.541882  0.389390  1
  S  S66  1  0.500000  0.666892  0.389358  1
  S  S67  1  0.583073  0.792050  0.389166  1
  S  S68  1  0.665967  0.917197  0.389045  1
  S  S69  1  0.250442  0.041906  0.389170  1
  S  S70  1  0.333478  0.166757  0.389193  1
  S  S71  1  0.416672  0.291774  0.389285  1
  S  S72  1  0.500000  0.416830  0.389349  1
  S  S73  1  0.583436  0.541882  0.389390  1
  S  S74  1  0.666907  0.666908  0.389367  1
  S  S75  1  0.749057  0.792281  0.389130  1
  S  S76  1  0.832275  0.917203  0.389067  1
  S  S77  1  0.416882  0.042006  0.389122  1
  S  S78  1  0.500000  0.166869  0.389207  1
  S  S79  1  0.583328  0.291774  0.389285  1
  S  S80  1  0.666746  0.416737  0.389355  1
  S  S81  1  0.750277  0.541789  0.389389  1
  S  S82  1  0.834237  0.667142  0.389947  1
  S  S83  1  0.914875  0.792687  0.389879  1
  S  S84  1  0.000000  0.915866  0.389876  1
  S  S85  1  0.583118  0.042006  0.389122  1
  S  S86  1  0.666522  0.166757  0.389193  1
  S  S87  1  0.749980  0.291400  0.389241  1
  S  S88  1  0.833310  0.416083  0.389250  1
  S  S89  1  0.916686  0.540475  0.389125  1
  S  S90  1  0.000000  0.664640  0.389904  1
  S  S91  1  0.749558  0.041905  0.389170  1
  S  S92  1  0.833310  0.166356  0.389266  1
  S  S93  1  0.916644  0.291056  0.389223  1
  S  S94  1  0.000000  0.415643  0.389115  1
  S  S95  1  0.916608  0.041312  0.389317  1
  S  S96  1  0.000000  0.166181  0.389275  1
  S  S97  1  0.085125  0.792687  0.610121  1
  S  S98  1  0.167725  0.917203  0.610933  1
  S  S99  1  0.083314  0.540475  0.610875  1
  S  S100  1  0.165763  0.667142  0.610053  1
  S  S101  1  0.250943  0.792281  0.610870  1
  S  S102  1  0.334033  0.917197  0.610955  1
  S  S103  1  0.083356  0.291056  0.610777  1
  S  S104  1  0.166690  0.416083  0.610750  1
  S  S105  1  0.249723  0.541789  0.610611  1
  S  S106  1  0.333093  0.666908  0.610633  1
  S  S107  1  0.416927  0.792050  0.610834  1
  S  S108  1  0.500000  0.917088  0.610896  1
  S  S109  1  0.083392  0.041312  0.610683  1
  S  S110  1  0.166690  0.166356  0.610734  1
  S  S111  1  0.250020  0.291400  0.610759  1
  S  S112  1  0.333254  0.416737  0.610645  1
  S  S113  1  0.416564  0.541882  0.610610  1
  S  S114  1  0.500000  0.666892  0.610642  1
  S  S115  1  0.583073  0.792050  0.610834  1
  S  S116  1  0.665967  0.917197  0.610955  1
  S  S117  1  0.250442  0.041906  0.610830  1
  S  S118  1  0.333478  0.166757  0.610807  1
  S  S119  1  0.416672  0.291774  0.610715  1
  S  S120  1  0.500000  0.416830  0.610651  1
  S  S121  1  0.583436  0.541882  0.610610  1
  S  S122  1  0.666907  0.666908  0.610633  1
  S  S123  1  0.749057  0.792281  0.610870  1
  S  S124  1  0.832275  0.917203  0.610933  1
  S  S125  1  0.416882  0.042006  0.610878  1
  S  S126  1  0.500000  0.166869  0.610793  1
  S  S127  1  0.583328  0.291774  0.610715  1
  S  S128  1  0.666746  0.416737  0.610645  1
  S  S129  1  0.750277  0.541789  0.610611  1
  S  S130  1  0.834237  0.667142  0.610053  1
  S  S131  1  0.914875  0.792687  0.610121  1
  S  S132  1  0.000000  0.915866  0.610124  1
  S  S133  1  0.583118  0.042006  0.610878  1
  S  S134  1  0.666522  0.166757  0.610807  1
  S  S135  1  0.749980  0.291400  0.610759  1
  S  S136  1  0.833310  0.416083  0.610750  1
  S  S137  1  0.916686  0.540475  0.610875  1
  S  S138  1  -0.000000  0.664640  0.610096  1
  S  S139  1  0.749558  0.041906  0.610830  1
  S  S140  1  0.833310  0.166356  0.610734  1
  S  S141  1  0.916644  0.291056  0.610777  1
  S  S142  1  -0.000000  0.415643  0.610885  1
  S  S143  1  0.916608  0.041312  0.610683  1
  S  S144  1  -0.000000  0.166181  0.610725  1
