# generated using pymatgen
data_NbW47S96
_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   NbW47S96
_chemical_formula_sum   'Nb1 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
  Nb  Nb1  1  -0.000000  0.750014  0.500000  1
  W  W2  1  0.084046  0.875145  0.500000  1
  W  W3  1  -0.000000  0.499809  0.500000  1
  W  W4  1  0.083137  0.624409  0.500000  1
  W  W5  1  0.167191  0.750452  0.500000  1
  W  W6  1  0.250244  0.875082  0.500000  1
  W  W7  1  -0.000000  0.249978  0.500000  1
  W  W8  1  0.083362  0.374973  0.500000  1
  W  W9  1  0.166699  0.499829  0.500000  1
  W  W10  1  0.249883  0.625084  0.500000  1
  W  W11  1  0.333576  0.750061  0.500000  1
  W  W12  1  0.416741  0.874939  0.500000  1
  W  W13  1  0.000000  -0.000133  0.500000  1
  W  W14  1  0.083276  0.124850  0.500000  1
  W  W15  1  0.166644  0.250041  0.500000  1
  W  W16  1  0.249889  0.374999  0.500000  1
  W  W17  1  0.333223  0.500170  0.500000  1
  W  W18  1  0.416537  0.625079  0.500000  1
  W  W19  1  0.500000  0.750091  0.500000  1
  W  W20  1  0.583259  0.874939  0.500000  1
  W  W21  1  0.166853  0.000110  0.500000  1
  W  W22  1  0.250055  0.124926  0.500000  1
  W  W23  1  0.333312  0.250015  0.500000  1
  W  W24  1  0.416695  0.375037  0.500000  1
  W  W25  1  0.500000  0.500112  0.500000  1
  W  W26  1  0.583463  0.625079  0.500000  1
  W  W27  1  0.666424  0.750061  0.500000  1
  W  W28  1  0.749756  0.875082  0.500000  1
  W  W29  1  0.333356  -0.000002  0.500000  1
  W  W30  1  0.416597  0.124918  0.500000  1
  W  W31  1  0.500000  0.250069  0.500000  1
  W  W32  1  0.583305  0.375037  0.500000  1
  W  W33  1  0.666777  0.500170  0.500000  1
  W  W34  1  0.750117  0.625084  0.500000  1
  W  W35  1  0.832809  0.750452  0.500000  1
  W  W36  1  0.915954  0.875145  0.500000  1
  W  W37  1  0.500000  -0.000076  0.500000  1
  W  W38  1  0.583403  0.124918  0.500000  1
  W  W39  1  0.666688  0.250015  0.500000  1
  W  W40  1  0.750111  0.374999  0.500000  1
  W  W41  1  0.833301  0.499829  0.500000  1
  W  W42  1  0.916863  0.624409  0.500000  1
  W  W43  1  0.666644  -0.000002  0.500000  1
  W  W44  1  0.749945  0.124926  0.500000  1
  W  W45  1  0.833356  0.250041  0.500000  1
  W  W46  1  0.916638  0.374973  0.500000  1
  W  W47  1  0.833147  0.000110  0.500000  1
  W  W48  1  0.916724  0.124850  0.500000  1
  S  S49  1  0.085232  0.792604  0.388009  1
  S  S50  1  0.167060  0.916968  0.389541  1
  S  S51  1  0.083466  0.541241  0.389524  1
  S  S52  1  0.166424  0.666799  0.389942  1
  S  S53  1  0.250531  0.791773  0.389520  1
  S  S54  1  0.333463  0.916676  0.389608  1
  S  S55  1  0.083302  0.291657  0.389714  1
  S  S56  1  0.166671  0.416584  0.389613  1
  S  S57  1  0.249908  0.541777  0.389656  1
  S  S58  1  0.333219  0.666691  0.389642  1
  S  S59  1  0.416790  0.791672  0.389569  1
  S  S60  1  0.500000  0.916631  0.389671  1
  S  S61  1  0.083291  0.041545  0.389663  1
  S  S62  1  0.166633  0.166623  0.389779  1
  S  S63  1  0.249984  0.291675  0.389728  1
  S  S64  1  0.333288  0.416745  0.389788  1
  S  S65  1  0.416631  0.541743  0.389723  1
  S  S66  1  0.500000  0.666689  0.389727  1
  S  S67  1  0.583210  0.791672  0.389569  1
  S  S68  1  0.666537  0.916676  0.389608  1
  S  S69  1  0.250098  0.041704  0.389614  1
  S  S70  1  0.333317  0.166661  0.389742  1
  S  S71  1  0.416651  0.291688  0.389757  1
  S  S72  1  0.500000  0.416754  0.389756  1
  S  S73  1  0.583369  0.541743  0.389723  1
  S  S74  1  0.666781  0.666691  0.389642  1
  S  S75  1  0.749469  0.791773  0.389520  1
  S  S76  1  0.832940  0.916968  0.389541  1
  S  S77  1  0.416685  0.041599  0.389712  1
  S  S78  1  0.500000  0.166638  0.389821  1
  S  S79  1  0.583349  0.291688  0.389757  1
  S  S80  1  0.666712  0.416745  0.389788  1
  S  S81  1  0.750092  0.541777  0.389656  1
  S  S82  1  0.833576  0.666799  0.389942  1
  S  S83  1  0.914768  0.792604  0.388009  1
  S  S84  1  -0.000000  0.916407  0.389963  1
  S  S85  1  0.583315  0.041599  0.389712  1
  S  S86  1  0.666683  0.166661  0.389742  1
  S  S87  1  0.750016  0.291675  0.389728  1
  S  S88  1  0.833329  0.416584  0.389613  1
  S  S89  1  0.916534  0.541241  0.389524  1
  S  S90  1  -0.000000  0.664802  0.388023  1
  S  S91  1  0.749902  0.041704  0.389614  1
  S  S92  1  0.833367  0.166623  0.389779  1
  S  S93  1  0.916698  0.291657  0.389714  1
  S  S94  1  -0.000000  0.416580  0.389625  1
  S  S95  1  0.916709  0.041545  0.389663  1
  S  S96  1  -0.000000  0.166618  0.389732  1
  S  S97  1  0.085232  0.792604  0.611991  1
  S  S98  1  0.167060  0.916968  0.610459  1
  S  S99  1  0.083466  0.541241  0.610477  1
  S  S100  1  0.166424  0.666799  0.610058  1
  S  S101  1  0.250531  0.791773  0.610480  1
  S  S102  1  0.333463  0.916676  0.610392  1
  S  S103  1  0.083302  0.291657  0.610286  1
  S  S104  1  0.166671  0.416584  0.610387  1
  S  S105  1  0.249908  0.541777  0.610344  1
  S  S106  1  0.333219  0.666691  0.610358  1
  S  S107  1  0.416790  0.791672  0.610431  1
  S  S108  1  0.500000  0.916631  0.610329  1
  S  S109  1  0.083291  0.041545  0.610337  1
  S  S110  1  0.166633  0.166623  0.610221  1
  S  S111  1  0.249984  0.291675  0.610272  1
  S  S112  1  0.333288  0.416745  0.610212  1
  S  S113  1  0.416631  0.541743  0.610277  1
  S  S114  1  0.500000  0.666689  0.610273  1
  S  S115  1  0.583210  0.791672  0.610431  1
  S  S116  1  0.666537  0.916676  0.610392  1
  S  S117  1  0.250098  0.041704  0.610386  1
  S  S118  1  0.333317  0.166661  0.610258  1
  S  S119  1  0.416651  0.291688  0.610243  1
  S  S120  1  0.500000  0.416754  0.610244  1
  S  S121  1  0.583369  0.541743  0.610277  1
  S  S122  1  0.666781  0.666691  0.610358  1
  S  S123  1  0.749469  0.791773  0.610480  1
  S  S124  1  0.832940  0.916968  0.610459  1
  S  S125  1  0.416685  0.041599  0.610288  1
  S  S126  1  0.500000  0.166638  0.610179  1
  S  S127  1  0.583349  0.291688  0.610243  1
  S  S128  1  0.666712  0.416745  0.610212  1
  S  S129  1  0.750092  0.541777  0.610344  1
  S  S130  1  0.833576  0.666799  0.610058  1
  S  S131  1  0.914768  0.792604  0.611991  1
  S  S132  1  0.000000  0.916407  0.610037  1
  S  S133  1  0.583315  0.041599  0.610288  1
  S  S134  1  0.666683  0.166661  0.610258  1
  S  S135  1  0.750016  0.291675  0.610272  1
  S  S136  1  0.833329  0.416584  0.610387  1
  S  S137  1  0.916534  0.541241  0.610477  1
  S  S138  1  -0.000000  0.664802  0.611977  1
  S  S139  1  0.749902  0.041704  0.610386  1
  S  S140  1  0.833367  0.166623  0.610221  1
  S  S141  1  0.916698  0.291657  0.610286  1
  S  S142  1  -0.000000  0.416580  0.610375  1
  S  S143  1  0.916709  0.041545  0.610337  1
  S  S144  1  0.000000  0.166618  0.610268  1
