# 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  0.750035  0.500000  1
  W  W2  1  0.084410  0.874925  0.500000  1
  W  W3  1  0.000000  0.500203  0.500000  1
  W  W4  1  0.082760  0.624233  0.500000  1
  W  W5  1  0.167180  0.750841  0.500000  1
  W  W6  1  0.249913  0.874856  0.500000  1
  W  W7  1  -0.000000  0.249936  0.500000  1
  W  W8  1  0.083980  0.374582  0.500000  1
  W  W9  1  0.166667  0.499821  0.500000  1
  W  W10  1  0.250278  0.624862  0.500000  1
  W  W11  1  0.333577  0.750118  0.500000  1
  W  W12  1  0.417290  0.874610  0.500000  1
  W  W13  1  -0.000000  0.000278  0.500000  1
  W  W14  1  0.082702  0.124539  0.500000  1
  W  W15  1  0.166657  0.250656  0.500000  1
  W  W16  1  0.249295  0.374654  0.500000  1
  W  W17  1  0.333259  0.500788  0.500000  1
  W  W18  1  0.416033  0.624759  0.500000  1
  W  W19  1  0.500000  0.750591  0.500000  1
  W  W20  1  0.582710  0.874610  0.500000  1
  W  W21  1  0.166918  0.000134  0.500000  1
  W  W22  1  0.250693  0.124603  0.500000  1
  W  W23  1  0.333330  0.250069  0.500000  1
  W  W24  1  0.417388  0.374727  0.500000  1
  W  W25  1  0.500000  0.500194  0.500000  1
  W  W26  1  0.583967  0.624759  0.500000  1
  W  W27  1  0.666423  0.750117  0.500000  1
  W  W28  1  0.750087  0.874856  0.500000  1
  W  W29  1  0.333406  0.000628  0.500000  1
  W  W30  1  0.415970  0.124585  0.500000  1
  W  W31  1  0.500000  0.250837  0.500000  1
  W  W32  1  0.582612  0.374727  0.500000  1
  W  W33  1  0.666741  0.500788  0.500000  1
  W  W34  1  0.749722  0.624862  0.500001  1
  W  W35  1  0.832820  0.750841  0.500000  1
  W  W36  1  0.915589  0.874925  0.500001  1
  W  W37  1  0.500000  -0.000029  0.500000  1
  W  W38  1  0.584030  0.124585  0.500000  1
  W  W39  1  0.666670  0.250069  0.500000  1
  W  W40  1  0.750705  0.374654  0.500000  1
  W  W41  1  0.833333  0.499821  0.500000  1
  W  W42  1  0.917240  0.624233  0.500001  1
  W  W43  1  0.666594  0.000628  0.500000  1
  W  W44  1  0.749307  0.124603  0.500000  1
  W  W45  1  0.833343  0.250656  0.500000  1
  W  W46  1  0.916020  0.374582  0.500000  1
  W  W47  1  0.833082  0.000134  0.500000  1
  W  W48  1  0.917298  0.124539  0.500000  1
  S  S49  1  0.085187  0.792584  0.387876  1
  S  S50  1  0.167118  0.917014  0.389504  1
  S  S51  1  0.083496  0.541204  0.389454  1
  S  S52  1  0.166446  0.666800  0.390271  1
  S  S53  1  0.250589  0.791759  0.389425  1
  S  S54  1  0.333633  0.916772  0.389982  1
  S  S55  1  0.083216  0.291541  0.389522  1
  S  S56  1  0.166691  0.416663  0.389420  1
  S  S57  1  0.249792  0.541742  0.389532  1
  S  S58  1  0.333218  0.666794  0.389548  1
  S  S59  1  0.416717  0.791587  0.389381  1
  S  S60  1  0.500000  0.916695  0.389560  1
  S  S61  1  0.083395  0.041470  0.389536  1
  S  S62  1  0.166659  0.166622  0.390221  1
  S  S63  1  0.250084  0.291611  0.389547  1
  S  S64  1  0.333332  0.416743  0.390259  1
  S  S65  1  0.416701  0.541723  0.389519  1
  S  S66  1  0.500000  0.666651  0.390114  1
  S  S67  1  0.583283  0.791587  0.389381  1
  S  S68  1  0.666367  0.916772  0.389982  1
  S  S69  1  0.250037  0.041670  0.389402  1
  S  S70  1  0.333344  0.166785  0.389579  1
  S  S71  1  0.416549  0.291685  0.389543  1
  S  S72  1  0.500000  0.416937  0.389536  1
  S  S73  1  0.583299  0.541723  0.389519  1
  S  S74  1  0.666782  0.666794  0.389548  1
  S  S75  1  0.749411  0.791759  0.389425  1
  S  S76  1  0.832882  0.917014  0.389503  1
  S  S77  1  0.416812  0.041579  0.389506  1
  S  S78  1  0.500000  0.166705  0.390309  1
  S  S79  1  0.583451  0.291685  0.389543  1
  S  S80  1  0.666668  0.416743  0.390259  1
  S  S81  1  0.750208  0.541742  0.389532  1
  S  S82  1  0.833554  0.666800  0.390271  1
  S  S83  1  0.914813  0.792584  0.387876  1
  S  S84  1  0.000000  0.916420  0.390289  1
  S  S85  1  0.583188  0.041579  0.389506  1
  S  S86  1  0.666656  0.166785  0.389579  1
  S  S87  1  0.749916  0.291611  0.389547  1
  S  S88  1  0.833309  0.416663  0.389420  1
  S  S89  1  0.916504  0.541204  0.389454  1
  S  S90  1  0.000000  0.664862  0.387898  1
  S  S91  1  0.749963  0.041670  0.389402  1
  S  S92  1  0.833341  0.166622  0.390221  1
  S  S93  1  0.916784  0.291541  0.389522  1
  S  S94  1  0.000000  0.416384  0.390052  1
  S  S95  1  0.916605  0.041470  0.389536  1
  S  S96  1  0.000000  0.166656  0.389555  1
  S  S97  1  0.085187  0.792584  0.612124  1
  S  S98  1  0.167117  0.917014  0.610496  1
  S  S99  1  0.083496  0.541204  0.610545  1
  S  S100  1  0.166446  0.666800  0.609729  1
  S  S101  1  0.250589  0.791759  0.610575  1
  S  S102  1  0.333633  0.916772  0.610018  1
  S  S103  1  0.083216  0.291541  0.610478  1
  S  S104  1  0.166691  0.416663  0.610580  1
  S  S105  1  0.249792  0.541742  0.610468  1
  S  S106  1  0.333218  0.666794  0.610452  1
  S  S107  1  0.416717  0.791587  0.610619  1
  S  S108  1  0.500000  0.916695  0.610440  1
  S  S109  1  0.083395  0.041470  0.610464  1
  S  S110  1  0.166659  0.166622  0.609779  1
  S  S111  1  0.250084  0.291611  0.610453  1
  S  S112  1  0.333332  0.416743  0.609741  1
  S  S113  1  0.416701  0.541723  0.610481  1
  S  S114  1  0.500000  0.666651  0.609886  1
  S  S115  1  0.583283  0.791587  0.610619  1
  S  S116  1  0.666367  0.916772  0.610018  1
  S  S117  1  0.250037  0.041670  0.610598  1
  S  S118  1  0.333344  0.166785  0.610421  1
  S  S119  1  0.416549  0.291685  0.610456  1
  S  S120  1  0.500000  0.416937  0.610465  1
  S  S121  1  0.583299  0.541723  0.610481  1
  S  S122  1  0.666782  0.666794  0.610451  1
  S  S123  1  0.749411  0.791759  0.610575  1
  S  S124  1  0.832883  0.917014  0.610496  1
  S  S125  1  0.416812  0.041579  0.610495  1
  S  S126  1  0.500000  0.166705  0.609692  1
  S  S127  1  0.583451  0.291685  0.610458  1
  S  S128  1  0.666668  0.416743  0.609741  1
  S  S129  1  0.750208  0.541742  0.610468  1
  S  S130  1  0.833554  0.666800  0.609729  1
  S  S131  1  0.914813  0.792584  0.612124  1
  S  S132  1  -0.000000  0.916420  0.609713  1
  S  S133  1  0.583188  0.041579  0.610495  1
  S  S134  1  0.666656  0.166785  0.610421  1
  S  S135  1  0.749916  0.291611  0.610453  1
  S  S136  1  0.833309  0.416663  0.610580  1
  S  S137  1  0.916504  0.541204  0.610545  1
  S  S138  1  -0.000000  0.664862  0.612102  1
  S  S139  1  0.749963  0.041670  0.610598  1
  S  S140  1  0.833341  0.166622  0.609779  1
  S  S141  1  0.916784  0.291541  0.610478  1
  S  S142  1  -0.000000  0.416384  0.609948  1
  S  S143  1  0.916605  0.041470  0.610464  1
  S  S144  1  -0.000000  0.166656  0.610445  1
