# 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  0.744141  0.500000  1
  W  W2  1  0.082380  0.877334  0.499999  1
  W  W3  1  0.000000  0.499531  0.500000  1
  W  W4  1  0.082960  0.623859  0.500000  1
  W  W5  1  0.165686  0.750360  0.499999  1
  W  W6  1  0.249296  0.874993  0.499999  1
  W  W7  1  -0.000000  0.250366  0.500000  1
  W  W8  1  0.083439  0.375106  0.500000  1
  W  W9  1  0.166895  0.499995  0.499999  1
  W  W10  1  0.249420  0.625136  0.499999  1
  W  W11  1  0.332511  0.749883  0.499999  1
  W  W12  1  0.416501  0.874761  0.500000  1
  W  W13  1  -0.000000  0.001030  0.500000  1
  W  W14  1  0.083419  0.125573  0.500000  1
  W  W15  1  0.166774  0.250269  0.500000  1
  W  W16  1  0.250160  0.375071  0.500000  1
  W  W17  1  0.333285  0.500123  0.499999  1
  W  W18  1  0.416532  0.625028  0.500000  1
  W  W19  1  0.500000  0.749762  0.500000  1
  W  W20  1  0.583499  0.874761  0.500001  1
  W  W21  1  0.166511  0.000058  0.500000  1
  W  W22  1  0.249989  0.125106  0.500001  1
  W  W23  1  0.333373  0.250025  0.500000  1
  W  W24  1  0.416693  0.375032  0.500000  1
  W  W25  1  0.500000  0.500004  0.500000  1
  W  W26  1  0.583468  0.625028  0.500001  1
  W  W27  1  0.667489  0.749883  0.500001  1
  W  W28  1  0.750704  0.874993  0.500001  1
  W  W29  1  0.333131  -0.000056  0.500000  1
  W  W30  1  0.416667  0.124889  0.500001  1
  W  W31  1  0.500000  0.249936  0.500001  1
  W  W32  1  0.583307  0.375032  0.500001  1
  W  W33  1  0.666715  0.500123  0.500001  1
  W  W34  1  0.750580  0.625136  0.500001  1
  W  W35  1  0.834314  0.750360  0.500001  1
  W  W36  1  0.917620  0.877334  0.500000  1
  W  W37  1  0.500000  -0.000244  0.500001  1
  W  W38  1  0.583333  0.124889  0.500001  1
  W  W39  1  0.666627  0.250025  0.500001  1
  W  W40  1  0.749840  0.375071  0.500001  1
  W  W41  1  0.833106  0.499995  0.500000  1
  W  W42  1  0.917040  0.623859  0.500001  1
  W  W43  1  0.666869  -0.000056  0.500001  1
  W  W44  1  0.750011  0.125106  0.500001  1
  W  W45  1  0.833226  0.250269  0.500001  1
  W  W46  1  0.916561  0.375107  0.500001  1
  W  W47  1  0.833489  0.000058  0.500001  1
  W  W48  1  0.916581  0.125574  0.500000  1
  S  S49  1  0.077178  0.789861  0.395818  1
  S  S50  1  0.166415  0.916684  0.388567  1
  S  S51  1  0.083254  0.540953  0.388938  1
  S  S52  1  0.165794  0.666993  0.389270  1
  S  S53  1  0.248809  0.791836  0.389164  1
  S  S54  1  0.333095  0.916526  0.389404  1
  S  S55  1  0.083426  0.291865  0.389183  1
  S  S56  1  0.166852  0.416681  0.389211  1
  S  S57  1  0.249981  0.541825  0.389169  1
  S  S58  1  0.332951  0.666664  0.389307  1
  S  S59  1  0.416301  0.791399  0.389403  1
  S  S60  1  0.500000  0.916375  0.389290  1
  S  S61  1  0.083546  0.042414  0.389203  1
  S  S62  1  0.166803  0.166994  0.389189  1
  S  S63  1  0.250135  0.291774  0.389187  1
  S  S64  1  0.333417  0.416767  0.389214  1
  S  S65  1  0.416656  0.541703  0.389243  1
  S  S66  1  0.500000  0.666555  0.389216  1
  S  S67  1  0.583699  0.791399  0.389402  1
  S  S68  1  0.666905  0.916526  0.389403  1
  S  S69  1  0.249874  0.041717  0.389245  1
  S  S70  1  0.333380  0.166647  0.389247  1
  S  S71  1  0.416699  0.291646  0.389239  1
  S  S72  1  0.500000  0.416652  0.389207  1
  S  S73  1  0.583344  0.541703  0.389242  1
  S  S74  1  0.667049  0.666664  0.389306  1
  S  S75  1  0.751191  0.791836  0.389163  1
  S  S76  1  0.833585  0.916684  0.388567  1
  S  S77  1  0.416622  0.041492  0.389286  1
  S  S78  1  0.500000  0.166549  0.389238  1
  S  S79  1  0.583301  0.291646  0.389238  1
  S  S80  1  0.666583  0.416767  0.389214  1
  S  S81  1  0.750019  0.541825  0.389168  1
  S  S82  1  0.834207  0.666993  0.389269  1
  S  S83  1  0.922823  0.789861  0.395817  1
  S  S84  1  0.000000  0.918298  0.388515  1
  S  S85  1  0.583377  0.041492  0.389285  1
  S  S86  1  0.666620  0.166647  0.389247  1
  S  S87  1  0.749865  0.291774  0.389186  1
  S  S88  1  0.833148  0.416681  0.389211  1
  S  S89  1  0.916746  0.540954  0.388938  1
  S  S90  1  0.000000  0.667351  0.392878  1
  S  S91  1  0.750126  0.041717  0.389244  1
  S  S92  1  0.833197  0.166994  0.389189  1
  S  S93  1  0.916574  0.291865  0.389183  1
  S  S94  1  0.000000  0.416399  0.389081  1
  S  S95  1  0.916454  0.042414  0.389203  1
  S  S96  1  0.000000  0.167146  0.389198  1
  S  S97  1  0.077178  0.789861  0.604182  1
  S  S98  1  0.166415  0.916684  0.611433  1
  S  S99  1  0.083254  0.540954  0.611062  1
  S  S100  1  0.165794  0.666993  0.610731  1
  S  S101  1  0.248809  0.791836  0.610837  1
  S  S102  1  0.333095  0.916526  0.610596  1
  S  S103  1  0.083426  0.291865  0.610817  1
  S  S104  1  0.166852  0.416681  0.610789  1
  S  S105  1  0.249981  0.541825  0.610832  1
  S  S106  1  0.332951  0.666664  0.610694  1
  S  S107  1  0.416302  0.791399  0.610597  1
  S  S108  1  0.500000  0.916375  0.610710  1
  S  S109  1  0.083546  0.042414  0.610797  1
  S  S110  1  0.166803  0.166994  0.610810  1
  S  S111  1  0.250135  0.291773  0.610813  1
  S  S112  1  0.333417  0.416767  0.610786  1
  S  S113  1  0.416656  0.541703  0.610758  1
  S  S114  1  0.500000  0.666555  0.610784  1
  S  S115  1  0.583699  0.791399  0.610597  1
  S  S116  1  0.666905  0.916526  0.610595  1
  S  S117  1  0.249874  0.041717  0.610755  1
  S  S118  1  0.333380  0.166647  0.610752  1
  S  S119  1  0.416699  0.291646  0.610761  1
  S  S120  1  0.500000  0.416652  0.610793  1
  S  S121  1  0.583344  0.541703  0.610757  1
  S  S122  1  0.667049  0.666664  0.610693  1
  S  S123  1  0.751191  0.791836  0.610836  1
  S  S124  1  0.833584  0.916684  0.611433  1
  S  S125  1  0.416623  0.041492  0.610714  1
  S  S126  1  0.500000  0.166549  0.610762  1
  S  S127  1  0.583301  0.291646  0.610761  1
  S  S128  1  0.666583  0.416767  0.610785  1
  S  S129  1  0.750019  0.541825  0.610831  1
  S  S130  1  0.834206  0.666993  0.610730  1
  S  S131  1  0.922822  0.789861  0.604182  1
  S  S132  1  -0.000000  0.918298  0.611485  1
  S  S133  1  0.583377  0.041492  0.610714  1
  S  S134  1  0.666620  0.166647  0.610752  1
  S  S135  1  0.749865  0.291774  0.610813  1
  S  S136  1  0.833148  0.416681  0.610789  1
  S  S137  1  0.916746  0.540953  0.611062  1
  S  S138  1  -0.000000  0.667351  0.607122  1
  S  S139  1  0.750125  0.041717  0.610755  1
  S  S140  1  0.833196  0.166994  0.610810  1
  S  S141  1  0.916574  0.291865  0.610817  1
  S  S142  1  -0.000000  0.416399  0.610919  1
  S  S143  1  0.916454  0.042414  0.610796  1
  S  S144  1  -0.000000  0.167146  0.610802  1
