# 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  0.750016  0.500000  1
  W  W2  1  0.083036  0.874433  0.500001  1
  W  W3  1  0.000000  0.500451  0.499999  1
  W  W4  1  0.082954  0.625504  0.499999  1
  W  W5  1  0.166022  0.750045  0.500001  1
  W  W6  1  0.249608  0.874750  0.500001  1
  W  W7  1  0.000000  0.250089  0.500000  1
  W  W8  1  0.083286  0.375333  0.500000  1
  W  W9  1  0.166431  0.500576  0.499999  1
  W  W10  1  0.249607  0.625239  0.500000  1
  W  W11  1  0.332785  0.749888  0.500000  1
  W  W12  1  0.416477  0.874760  0.500000  1
  W  W13  1  -0.000000  -0.000426  0.500001  1
  W  W14  1  0.083235  0.124818  0.500000  1
  W  W15  1  0.166572  0.250061  0.500000  1
  W  W16  1  0.249873  0.375268  0.500000  1
  W  W17  1  0.333168  0.500227  0.500000  1
  W  W18  1  0.416518  0.625103  0.500000  1
  W  W19  1  0.500000  0.749875  0.500000  1
  W  W20  1  0.583523  0.874760  0.500000  1
  W  W21  1  0.166231  -0.000471  0.500001  1
  W  W22  1  0.249780  0.124817  0.500000  1
  W  W23  1  0.333200  0.250019  0.500000  1
  W  W24  1  0.416607  0.375127  0.500000  1
  W  W25  1  0.500000  0.500149  0.500000  1
  W  W26  1  0.583482  0.625103  0.500000  1
  W  W27  1  0.667215  0.749888  0.500000  1
  W  W28  1  0.750392  0.874750  0.500000  1
  W  W29  1  0.333061  -0.000260  0.500000  1
  W  W30  1  0.416580  0.124849  0.500000  1
  W  W31  1  0.500000  0.250005  0.500000  1
  W  W32  1  0.583393  0.375127  0.500000  1
  W  W33  1  0.666832  0.500228  0.500000  1
  W  W34  1  0.750393  0.625239  0.500000  1
  W  W35  1  0.833978  0.750045  0.500000  1
  W  W36  1  0.916964  0.874433  0.500000  1
  W  W37  1  0.500000  -0.000221  0.500000  1
  W  W38  1  0.583420  0.124849  0.500000  1
  W  W39  1  0.666800  0.250019  0.500000  1
  W  W40  1  0.750127  0.375268  0.500000  1
  W  W41  1  0.833569  0.500576  0.499999  1
  W  W42  1  0.917046  0.625504  0.499999  1
  W  W43  1  0.666939  -0.000260  0.500000  1
  W  W44  1  0.750220  0.124817  0.500000  1
  W  W45  1  0.833428  0.250061  0.500000  1
  W  W46  1  0.916714  0.375333  0.500000  1
  W  W47  1  0.833770  -0.000471  0.500000  1
  W  W48  1  0.916765  0.124818  0.500000  1
  S  S49  1  0.079484  0.789711  0.393408  1
  S  S50  1  0.166297  0.916046  0.389086  1
  S  S51  1  0.082932  0.542264  0.389083  1
  S  S52  1  0.166165  0.666934  0.389012  1
  S  S53  1  0.249286  0.791657  0.389085  1
  S  S54  1  0.333086  0.916420  0.389310  1
  S  S55  1  0.083294  0.291859  0.389375  1
  S  S56  1  0.166519  0.417125  0.389359  1
  S  S57  1  0.249796  0.541948  0.389229  1
  S  S58  1  0.333060  0.666714  0.389218  1
  S  S59  1  0.416391  0.791456  0.389349  1
  S  S60  1  0.500000  0.916387  0.389385  1
  S  S61  1  0.083187  0.041395  0.389240  1
  S  S62  1  0.166538  0.166593  0.389370  1
  S  S63  1  0.249886  0.291821  0.389412  1
  S  S64  1  0.333231  0.416861  0.389350  1
  S  S65  1  0.416574  0.541799  0.389310  1
  S  S66  1  0.500000  0.666655  0.389277  1
  S  S67  1  0.583609  0.791456  0.389350  1
  S  S68  1  0.666914  0.916420  0.389310  1
  S  S69  1  0.249637  0.041321  0.389383  1
  S  S70  1  0.333167  0.166553  0.389438  1
  S  S71  1  0.416605  0.291709  0.389436  1
  S  S72  1  0.500000  0.416798  0.389376  1
  S  S73  1  0.583426  0.541799  0.389310  1
  S  S74  1  0.666940  0.666714  0.389218  1
  S  S75  1  0.750714  0.791657  0.389085  1
  S  S76  1  0.833703  0.916046  0.389086  1
  S  S77  1  0.416538  0.041443  0.389411  1
  S  S78  1  0.500000  0.166564  0.389454  1
  S  S79  1  0.583395  0.291709  0.389436  1
  S  S80  1  0.666769  0.416861  0.389350  1
  S  S81  1  0.750204  0.541948  0.389229  1
  S  S82  1  0.833835  0.666934  0.389012  1
  S  S83  1  0.920516  0.789711  0.393408  1
  S  S84  1  -0.000000  0.916128  0.389011  1
  S  S85  1  0.583462  0.041443  0.389411  1
  S  S86  1  0.666833  0.166553  0.389438  1
  S  S87  1  0.750114  0.291821  0.389412  1
  S  S88  1  0.833481  0.417125  0.389359  1
  S  S89  1  0.917068  0.542264  0.389083  1
  S  S90  1  0.000000  0.670543  0.393412  1
  S  S91  1  0.750363  0.041321  0.389383  1
  S  S92  1  0.833462  0.166593  0.389370  1
  S  S93  1  0.916706  0.291859  0.389375  1
  S  S94  1  0.000000  0.417014  0.389301  1
  S  S95  1  0.916813  0.041395  0.389240  1
  S  S96  1  -0.000000  0.166618  0.389348  1
  S  S97  1  0.079484  0.789711  0.606591  1
  S  S98  1  0.166297  0.916046  0.610913  1
  S  S99  1  0.082932  0.542264  0.610918  1
  S  S100  1  0.166165  0.666934  0.610989  1
  S  S101  1  0.249286  0.791657  0.610915  1
  S  S102  1  0.333086  0.916420  0.610690  1
  S  S103  1  0.083294  0.291859  0.610625  1
  S  S104  1  0.166519  0.417125  0.610641  1
  S  S105  1  0.249796  0.541948  0.610772  1
  S  S106  1  0.333060  0.666714  0.610782  1
  S  S107  1  0.416391  0.791456  0.610650  1
  S  S108  1  0.500000  0.916387  0.610615  1
  S  S109  1  0.083187  0.041395  0.610759  1
  S  S110  1  0.166538  0.166593  0.610630  1
  S  S111  1  0.249886  0.291821  0.610588  1
  S  S112  1  0.333231  0.416861  0.610650  1
  S  S113  1  0.416574  0.541799  0.610690  1
  S  S114  1  0.500000  0.666655  0.610723  1
  S  S115  1  0.583609  0.791456  0.610650  1
  S  S116  1  0.666914  0.916420  0.610690  1
  S  S117  1  0.249637  0.041321  0.610617  1
  S  S118  1  0.333167  0.166553  0.610562  1
  S  S119  1  0.416605  0.291709  0.610564  1
  S  S120  1  0.500000  0.416798  0.610625  1
  S  S121  1  0.583426  0.541799  0.610690  1
  S  S122  1  0.666940  0.666714  0.610782  1
  S  S123  1  0.750714  0.791657  0.610915  1
  S  S124  1  0.833703  0.916046  0.610913  1
  S  S125  1  0.416538  0.041443  0.610589  1
  S  S126  1  0.500000  0.166564  0.610546  1
  S  S127  1  0.583395  0.291709  0.610564  1
  S  S128  1  0.666769  0.416861  0.610650  1
  S  S129  1  0.750204  0.541948  0.610772  1
  S  S130  1  0.833835  0.666934  0.610989  1
  S  S131  1  0.920516  0.789711  0.606591  1
  S  S132  1  0.000000  0.916128  0.610988  1
  S  S133  1  0.583462  0.041443  0.610589  1
  S  S134  1  0.666833  0.166553  0.610563  1
  S  S135  1  0.750114  0.291821  0.610588  1
  S  S136  1  0.833481  0.417125  0.610641  1
  S  S137  1  0.917068  0.542264  0.610918  1
  S  S138  1  0.000000  0.670543  0.606588  1
  S  S139  1  0.750363  0.041321  0.610617  1
  S  S140  1  0.833462  0.166593  0.610630  1
  S  S141  1  0.916706  0.291859  0.610625  1
  S  S142  1  0.000000  0.417014  0.610699  1
  S  S143  1  0.916813  0.041395  0.610759  1
  S  S144  1  -0.000000  0.166618  0.610652  1
