# generated using pymatgen
data_MnW47S96
_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   MnW47S96
_chemical_formula_sum   'Mn1 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
  Mn  Mn1  1  0.000000  0.749990  0.500000  1
  W  W2  1  0.083900  0.876705  0.500000  1
  W  W3  1  0.000000  0.499637  0.500000  1
  W  W4  1  0.084739  0.623739  0.500000  1
  W  W5  1  0.168621  0.749604  0.500000  1
  W  W6  1  0.250287  0.875213  0.500000  1
  W  W7  1  -0.000000  0.249670  0.500000  1
  W  W8  1  0.083356  0.374582  0.500000  1
  W  W9  1  0.166060  0.499779  0.500000  1
  W  W10  1  0.250054  0.625025  0.500000  1
  W  W11  1  0.333233  0.750637  0.500000  1
  W  W12  1  0.416886  0.875298  0.500000  1
  W  W13  1  0.000000  0.000000  0.500000  1
  W  W14  1  0.083480  0.124821  0.500000  1
  W  W15  1  0.166705  0.249756  0.500000  1
  W  W16  1  0.249923  0.374839  0.500000  1
  W  W17  1  0.333249  0.499951  0.500000  1
  W  W18  1  0.416713  0.625261  0.500000  1
  W  W19  1  0.500000  0.750349  0.500000  1
  W  W20  1  0.583114  0.875298  0.499999  1
  W  W21  1  0.167155  -0.000384  0.500000  1
  W  W22  1  0.250151  0.124922  0.500000  1
  W  W23  1  0.333340  0.249940  0.500000  1
  W  W24  1  0.416632  0.374990  0.500000  1
  W  W25  1  0.500000  0.500146  0.500000  1
  W  W26  1  0.583287  0.625261  0.500000  1
  W  W27  1  0.666767  0.750637  0.499999  1
  W  W28  1  0.749713  0.875213  0.499999  1
  W  W29  1  0.333582  0.000221  0.500000  1
  W  W30  1  0.416749  0.125097  0.500000  1
  W  W31  1  0.500000  0.250021  0.500000  1
  W  W32  1  0.583368  0.374990  0.500000  1
  W  W33  1  0.666750  0.499951  0.500000  1
  W  W34  1  0.749946  0.625025  0.500000  1
  W  W35  1  0.831379  0.749604  0.500000  1
  W  W36  1  0.916100  0.876705  0.499999  1
  W  W37  1  0.500000  0.000195  0.500000  1
  W  W38  1  0.583251  0.125097  0.500000  1
  W  W39  1  0.666660  0.249940  0.500000  1
  W  W40  1  0.750077  0.374839  0.500000  1
  W  W41  1  0.833940  0.499779  0.500000  1
  W  W42  1  0.915261  0.623739  0.500000  1
  W  W43  1  0.666418  0.000221  0.499999  1
  W  W44  1  0.749849  0.124922  0.500000  1
  W  W45  1  0.833295  0.249756  0.500000  1
  W  W46  1  0.916644  0.374582  0.500000  1
  W  W47  1  0.832844  -0.000384  0.499999  1
  W  W48  1  0.916520  0.124821  0.500000  1
  S  S49  1  0.080861  0.790456  0.393836  1
  S  S50  1  0.167158  0.916544  0.388510  1
  S  S51  1  0.082955  0.541341  0.388548  1
  S  S52  1  0.166869  0.666588  0.389353  1
  S  S53  1  0.250117  0.792149  0.388532  1
  S  S54  1  0.333615  0.916911  0.389295  1
  S  S55  1  0.083338  0.291338  0.389257  1
  S  S56  1  0.166528  0.416511  0.389295  1
  S  S57  1  0.249822  0.541554  0.389432  1
  S  S58  1  0.333383  0.666952  0.389403  1
  S  S59  1  0.416669  0.791965  0.389245  1
  S  S60  1  0.500000  0.916922  0.389148  1
  S  S61  1  0.083560  0.041514  0.389376  1
  S  S62  1  0.166746  0.166462  0.389281  1
  S  S63  1  0.249963  0.291543  0.389298  1
  S  S64  1  0.333240  0.416640  0.389342  1
  S  S65  1  0.416569  0.541842  0.389419  1
  S  S66  1  0.500000  0.666959  0.389338  1
  S  S67  1  0.583331  0.791965  0.389245  1
  S  S68  1  0.666385  0.916911  0.389295  1
  S  S69  1  0.250144  0.041593  0.389236  1
  S  S70  1  0.333380  0.166641  0.389271  1
  S  S71  1  0.416645  0.291671  0.389301  1
  S  S72  1  0.500000  0.416754  0.389377  1
  S  S73  1  0.583431  0.541842  0.389419  1
  S  S74  1  0.666617  0.666953  0.389403  1
  S  S75  1  0.749883  0.792149  0.388532  1
  S  S76  1  0.832842  0.916544  0.388510  1
  S  S77  1  0.416765  0.041825  0.389202  1
  S  S78  1  0.500000  0.166744  0.389240  1
  S  S79  1  0.583355  0.291671  0.389301  1
  S  S80  1  0.666760  0.416640  0.389342  1
  S  S81  1  0.750178  0.541554  0.389432  1
  S  S82  1  0.833131  0.666588  0.389354  1
  S  S83  1  0.919139  0.790456  0.393836  1
  S  S84  1  0.000000  0.916853  0.389342  1
  S  S85  1  0.583235  0.041825  0.389202  1
  S  S86  1  0.666620  0.166641  0.389271  1
  S  S87  1  0.750037  0.291543  0.389297  1
  S  S88  1  0.833471  0.416511  0.389295  1
  S  S89  1  0.917045  0.541341  0.388548  1
  S  S90  1  0.000000  0.669121  0.393814  1
  S  S91  1  0.749856  0.041593  0.389236  1
  S  S92  1  0.833254  0.166462  0.389281  1
  S  S93  1  0.916662  0.291338  0.389256  1
  S  S94  1  0.000000  0.416241  0.389350  1
  S  S95  1  0.916440  0.041514  0.389376  1
  S  S96  1  -0.000000  0.166341  0.389356  1
  S  S97  1  0.080861  0.790456  0.606164  1
  S  S98  1  0.167158  0.916544  0.611490  1
  S  S99  1  0.082955  0.541341  0.611453  1
  S  S100  1  0.166870  0.666588  0.610647  1
  S  S101  1  0.250117  0.792149  0.611468  1
  S  S102  1  0.333615  0.916911  0.610705  1
  S  S103  1  0.083338  0.291338  0.610743  1
  S  S104  1  0.166528  0.416511  0.610705  1
  S  S105  1  0.249822  0.541554  0.610568  1
  S  S106  1  0.333383  0.666952  0.610597  1
  S  S107  1  0.416669  0.791965  0.610755  1
  S  S108  1  0.500000  0.916922  0.610852  1
  S  S109  1  0.083560  0.041514  0.610624  1
  S  S110  1  0.166746  0.166462  0.610719  1
  S  S111  1  0.249963  0.291543  0.610702  1
  S  S112  1  0.333240  0.416640  0.610658  1
  S  S113  1  0.416569  0.541842  0.610581  1
  S  S114  1  0.500000  0.666959  0.610662  1
  S  S115  1  0.583331  0.791965  0.610755  1
  S  S116  1  0.666385  0.916911  0.610705  1
  S  S117  1  0.250144  0.041593  0.610764  1
  S  S118  1  0.333380  0.166641  0.610729  1
  S  S119  1  0.416645  0.291671  0.610699  1
  S  S120  1  0.500000  0.416754  0.610623  1
  S  S121  1  0.583431  0.541842  0.610581  1
  S  S122  1  0.666617  0.666953  0.610598  1
  S  S123  1  0.749883  0.792149  0.611469  1
  S  S124  1  0.832842  0.916544  0.611490  1
  S  S125  1  0.416765  0.041825  0.610798  1
  S  S126  1  0.500000  0.166744  0.610760  1
  S  S127  1  0.583355  0.291671  0.610699  1
  S  S128  1  0.666760  0.416640  0.610658  1
  S  S129  1  0.750178  0.541554  0.610568  1
  S  S130  1  0.833130  0.666588  0.610647  1
  S  S131  1  0.919139  0.790456  0.606164  1
  S  S132  1  -0.000000  0.916853  0.610659  1
  S  S133  1  0.583235  0.041825  0.610798  1
  S  S134  1  0.666620  0.166641  0.610729  1
  S  S135  1  0.750037  0.291543  0.610702  1
  S  S136  1  0.833471  0.416511  0.610705  1
  S  S137  1  0.917045  0.541341  0.611453  1
  S  S138  1  0.000000  0.669121  0.606186  1
  S  S139  1  0.749856  0.041593  0.610764  1
  S  S140  1  0.833254  0.166462  0.610719  1
  S  S141  1  0.916662  0.291338  0.610743  1
  S  S142  1  0.000000  0.416241  0.610650  1
  S  S143  1  0.916440  0.041514  0.610624  1
  S  S144  1  -0.000000  0.166341  0.610644  1
