# 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  0.749967  0.500000  1
  W  W2  1  0.084925  0.876142  0.500001  1
  W  W3  1  -0.000000  0.498730  0.500000  1
  W  W4  1  0.083661  0.623172  0.500000  1
  W  W5  1  0.168532  0.750680  0.500001  1
  W  W6  1  0.250964  0.875642  0.500001  1
  W  W7  1  0.000000  0.249152  0.499999  1
  W  W8  1  0.083340  0.373974  0.499999  1
  W  W9  1  0.166202  0.499152  0.500000  1
  W  W10  1  0.249568  0.625288  0.500001  1
  W  W11  1  0.333748  0.750901  0.500001  1
  W  W12  1  0.417084  0.875658  0.500002  1
  W  W13  1  0.000000  -0.000564  0.500000  1
  W  W14  1  0.083475  0.124474  0.500000  1
  W  W15  1  0.166761  0.249417  0.499999  1
  W  W16  1  0.249997  0.374547  0.500000  1
  W  W17  1  0.333133  0.500084  0.500000  1
  W  W18  1  0.416609  0.625428  0.500001  1
  W  W19  1  0.500000  0.750567  0.500000  1
  W  W20  1  0.582916  0.875658  0.499999  1
  W  W21  1  0.167637  -0.000043  0.500001  1
  W  W22  1  0.250380  0.125042  0.500000  1
  W  W23  1  0.333435  0.249972  0.500000  1
  W  W24  1  0.416634  0.375140  0.500000  1
  W  W25  1  0.500000  0.500306  0.500000  1
  W  W26  1  0.583391  0.625428  0.499999  1
  W  W27  1  0.666252  0.750901  0.499999  1
  W  W28  1  0.749037  0.875642  0.499999  1
  W  W29  1  0.333927  0.000517  0.500001  1
  W  W30  1  0.416850  0.125352  0.500000  1
  W  W31  1  0.500000  0.250220  0.500000  1
  W  W32  1  0.583366  0.375140  0.500000  1
  W  W33  1  0.666867  0.500084  0.499999  1
  W  W34  1  0.750432  0.625288  0.499998  1
  W  W35  1  0.831468  0.750680  0.499999  1
  W  W36  1  0.915075  0.876142  0.499999  1
  W  W37  1  0.500000  0.000557  0.500000  1
  W  W38  1  0.583150  0.125352  0.500000  1
  W  W39  1  0.666565  0.249972  0.500000  1
  W  W40  1  0.750003  0.374547  0.499999  1
  W  W41  1  0.833798  0.499153  0.500000  1
  W  W42  1  0.916339  0.623173  0.499999  1
  W  W43  1  0.666073  0.000517  0.500000  1
  W  W44  1  0.749620  0.125042  0.500000  1
  W  W45  1  0.833239  0.249417  0.499999  1
  W  W46  1  0.916660  0.373973  0.499999  1
  W  W47  1  0.832363  -0.000043  0.500000  1
  W  W48  1  0.916525  0.124474  0.500000  1
  S  S49  1  0.084782  0.792439  0.390158  1
  S  S50  1  0.167776  0.917065  0.388761  1
  S  S51  1  0.083138  0.540480  0.388860  1
  S  S52  1  0.166005  0.667019  0.389965  1
  S  S53  1  0.250871  0.792435  0.388813  1
  S  S54  1  0.333979  0.917272  0.389166  1
  S  S55  1  0.083340  0.290807  0.389251  1
  S  S56  1  0.166554  0.415992  0.389317  1
  S  S57  1  0.249597  0.541724  0.389574  1
  S  S58  1  0.333112  0.667102  0.389542  1
  S  S59  1  0.416891  0.792270  0.389202  1
  S  S60  1  0.500000  0.917290  0.389075  1
  S  S61  1  0.083509  0.041141  0.389454  1
  S  S62  1  0.166754  0.166194  0.389287  1
  S  S63  1  0.249994  0.291316  0.389287  1
  S  S64  1  0.333185  0.416724  0.389412  1
  S  S65  1  0.416502  0.541995  0.389490  1
  S  S66  1  0.500000  0.667097  0.389407  1
  S  S67  1  0.583109  0.792270  0.389203  1
  S  S68  1  0.666021  0.917272  0.389167  1
  S  S69  1  0.250497  0.041829  0.389191  1
  S  S70  1  0.333510  0.166785  0.389214  1
  S  S71  1  0.416668  0.291852  0.389320  1
  S  S72  1  0.500000  0.416929  0.389408  1
  S  S73  1  0.583498  0.541995  0.389490  1
  S  S74  1  0.666888  0.667102  0.389543  1
  S  S75  1  0.749129  0.792436  0.388814  1
  S  S76  1  0.832224  0.917065  0.388762  1
  S  S77  1  0.416912  0.042163  0.389118  1
  S  S78  1  0.500000  0.166999  0.389204  1
  S  S79  1  0.583332  0.291852  0.389320  1
  S  S80  1  0.666815  0.416724  0.389413  1
  S  S81  1  0.750403  0.541724  0.389574  1
  S  S82  1  0.833995  0.667019  0.389965  1
  S  S83  1  0.915218  0.792439  0.390158  1
  S  S84  1  -0.000000  0.915951  0.389919  1
  S  S85  1  0.583088  0.042163  0.389118  1
  S  S86  1  0.666490  0.166785  0.389214  1
  S  S87  1  0.750006  0.291316  0.389287  1
  S  S88  1  0.833446  0.415992  0.389317  1
  S  S89  1  0.916862  0.540480  0.388860  1
  S  S90  1  0.000000  0.665104  0.390185  1
  S  S91  1  0.749503  0.041829  0.389192  1
  S  S92  1  0.833246  0.166194  0.389287  1
  S  S93  1  0.916660  0.290808  0.389251  1
  S  S94  1  0.000000  0.415538  0.389285  1
  S  S95  1  0.916491  0.041141  0.389454  1
  S  S96  1  -0.000000  0.165898  0.389352  1
  S  S97  1  0.084782  0.792439  0.609841  1
  S  S98  1  0.167776  0.917065  0.611238  1
  S  S99  1  0.083138  0.540480  0.611141  1
  S  S100  1  0.166005  0.667019  0.610035  1
  S  S101  1  0.250871  0.792436  0.611186  1
  S  S102  1  0.333979  0.917272  0.610833  1
  S  S103  1  0.083340  0.290807  0.610750  1
  S  S104  1  0.166554  0.415992  0.610684  1
  S  S105  1  0.249598  0.541724  0.610426  1
  S  S106  1  0.333112  0.667102  0.610457  1
  S  S107  1  0.416891  0.792270  0.610796  1
  S  S108  1  0.500000  0.917290  0.610925  1
  S  S109  1  0.083509  0.041141  0.610546  1
  S  S110  1  0.166754  0.166194  0.610713  1
  S  S111  1  0.249994  0.291316  0.610713  1
  S  S112  1  0.333185  0.416724  0.610588  1
  S  S113  1  0.416502  0.541995  0.610510  1
  S  S114  1  0.500000  0.667097  0.610593  1
  S  S115  1  0.583109  0.792270  0.610798  1
  S  S116  1  0.666021  0.917272  0.610834  1
  S  S117  1  0.250497  0.041829  0.610808  1
  S  S118  1  0.333510  0.166785  0.610786  1
  S  S119  1  0.416668  0.291852  0.610680  1
  S  S120  1  0.500000  0.416929  0.610592  1
  S  S121  1  0.583498  0.541995  0.610511  1
  S  S122  1  0.666888  0.667102  0.610458  1
  S  S123  1  0.749129  0.792435  0.611187  1
  S  S124  1  0.832224  0.917065  0.611239  1
  S  S125  1  0.416912  0.042163  0.610881  1
  S  S126  1  0.500000  0.166999  0.610796  1
  S  S127  1  0.583332  0.291852  0.610680  1
  S  S128  1  0.666815  0.416724  0.610588  1
  S  S129  1  0.750402  0.541724  0.610426  1
  S  S130  1  0.833995  0.667019  0.610035  1
  S  S131  1  0.915218  0.792439  0.609842  1
  S  S132  1  0.000000  0.915951  0.610081  1
  S  S133  1  0.583088  0.042163  0.610881  1
  S  S134  1  0.666490  0.166785  0.610786  1
  S  S135  1  0.750006  0.291316  0.610713  1
  S  S136  1  0.833446  0.415992  0.610684  1
  S  S137  1  0.916862  0.540481  0.611141  1
  S  S138  1  -0.000000  0.665104  0.609816  1
  S  S139  1  0.749503  0.041829  0.610808  1
  S  S140  1  0.833246  0.166194  0.610713  1
  S  S141  1  0.916660  0.290807  0.610750  1
  S  S142  1  -0.000000  0.415538  0.610716  1
  S  S143  1  0.916491  0.041141  0.610546  1
  S  S144  1  0.000000  0.165898  0.610648  1
