# generated using pymatgen
data_NbW48S95
_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   NbW48S95
_chemical_formula_sum   'Nb1 W48 S95'
_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  0.083392  0.803908  0.378014  1
  W  W2  1  0.003916  0.751289  0.513638  1
  W  W3  1  0.083334  0.874753  0.520963  1
  W  W4  1  0.000057  0.500107  0.500120  1
  W  W5  1  0.083333  0.625645  0.506829  1
  W  W6  1  0.162749  0.751284  0.513642  1
  W  W7  1  0.250016  0.874485  0.507286  1
  W  W8  1  0.000232  0.249817  0.496569  1
  W  W9  1  0.083330  0.375268  0.497477  1
  W  W10  1  0.166609  0.500108  0.500115  1
  W  W11  1  0.249220  0.625813  0.502855  1
  W  W12  1  0.331841  0.750211  0.502619  1
  W  W13  1  0.416283  0.874410  0.501141  1
  W  W14  1  0.000946  0.998870  0.503220  1
  W  W15  1  0.083329  0.124531  0.498451  1
  W  W16  1  0.166426  0.249817  0.496573  1
  W  W17  1  0.249949  0.375049  0.496761  1
  W  W18  1  0.333127  0.500630  0.498068  1
  W  W19  1  0.416126  0.625210  0.499452  1
  W  W20  1  0.499678  0.749776  0.499772  1
  W  W21  1  0.583333  0.874684  0.499791  1
  W  W22  1  0.165724  0.998872  0.503223  1
  W  W23  1  0.249730  0.124485  0.497574  1
  W  W24  1  0.333169  0.249919  0.495825  1
  W  W25  1  0.416406  0.375055  0.495876  1
  W  W26  1  0.499970  0.500186  0.497051  1
  W  W27  1  0.583333  0.625269  0.498462  1
  W  W28  1  0.666992  0.749777  0.499777  1
  W  W29  1  0.750385  0.874411  0.501131  1
  W  W30  1  0.333021  0.999684  0.500356  1
  W  W31  1  0.416308  0.124567  0.496990  1
  W  W32  1  0.499973  0.249763  0.495605  1
  W  W33  1  0.583337  0.375248  0.495693  1
  W  W34  1  0.666702  0.500186  0.497052  1
  W  W35  1  0.750538  0.625209  0.499453  1
  W  W36  1  0.834822  0.750209  0.502625  1
  W  W37  1  0.916659  0.874479  0.507277  1
  W  W38  1  0.499937  0.999439  0.498892  1
  W  W39  1  0.583332  0.124736  0.496843  1
  W  W40  1  0.666691  0.249762  0.495610  1
  W  W41  1  0.750262  0.375055  0.495879  1
  W  W42  1  0.833540  0.500630  0.498070  1
  W  W43  1  0.917444  0.625808  0.502854  1
  W  W44  1  0.666733  0.999439  0.498878  1
  W  W45  1  0.750359  0.124567  0.496985  1
  W  W46  1  0.833494  0.249918  0.495823  1
  W  W47  1  0.916714  0.375049  0.496756  1
  W  W48  1  0.833643  0.999675  0.500335  1
  W  W49  1  0.916934  0.124477  0.497577  1
  S  S50  1  0.163796  0.910795  0.396771  1
  S  S51  1  0.083332  0.543996  0.391965  1
  S  S52  1  0.163225  0.670582  0.396268  1
  S  S53  1  0.242727  0.792315  0.394826  1
  S  S54  1  0.331526  0.915294  0.392238  1
  S  S55  1  0.083330  0.291993  0.386127  1
  S  S56  1  0.166421  0.417758  0.387283  1
  S  S57  1  0.248775  0.543588  0.389656  1
  S  S58  1  0.331463  0.667693  0.390901  1
  S  S59  1  0.414735  0.791281  0.390388  1
  S  S60  1  0.499318  0.915605  0.389204  1
  S  S61  1  0.083336  0.039584  0.390596  1
  S  S62  1  0.166330  0.165730  0.386730  1
  S  S63  1  0.249528  0.291707  0.385680  1
  S  S64  1  0.332813  0.417659  0.386310  1
  S  S65  1  0.416101  0.542639  0.387430  1
  S  S66  1  0.499322  0.667036  0.388464  1
  S  S67  1  0.583335  0.791444  0.389130  1
  S  S68  1  0.667344  0.915602  0.389197  1
  S  S69  1  0.248358  0.039354  0.389730  1
  S  S70  1  0.332799  0.165782  0.386067  1
  S  S71  1  0.416468  0.291605  0.385127  1
  S  S72  1  0.499742  0.417220  0.385604  1
  S  S73  1  0.583336  0.542466  0.386862  1
  S  S74  1  0.667342  0.667038  0.388465  1
  S  S75  1  0.751933  0.791278  0.390386  1
  S  S76  1  0.835148  0.915283  0.392218  1
  S  S77  1  0.416010  0.040283  0.387966  1
  S  S78  1  0.499737  0.165812  0.385872  1
  S  S79  1  0.583335  0.291657  0.385137  1
  S  S80  1  0.666933  0.417221  0.385604  1
  S  S81  1  0.750567  0.542640  0.387428  1
  S  S82  1  0.835201  0.667691  0.390903  1
  S  S83  1  0.923926  0.792301  0.394843  1
  S  S84  1  0.002881  0.910795  0.396778  1
  S  S85  1  0.583331  0.040559  0.387595  1
  S  S86  1  0.666927  0.165814  0.385872  1
  S  S87  1  0.750193  0.291605  0.385128  1
  S  S88  1  0.833851  0.417662  0.386306  1
  S  S89  1  0.917894  0.543584  0.389657  1
  S  S90  1  0.003438  0.670585  0.396278  1
  S  S91  1  0.750656  0.040287  0.387950  1
  S  S92  1  0.833871  0.165779  0.386069  1
  S  S93  1  0.917130  0.291707  0.385673  1
  S  S94  1  0.000241  0.417761  0.387281  1
  S  S95  1  0.918311  0.039349  0.389724  1
  S  S96  1  0.000326  0.165728  0.386731  1
  S  S97  1  0.083333  0.791565  0.631247  1
  S  S98  1  0.171094  0.919012  0.621434  1
  S  S99  1  0.083335  0.539787  0.612764  1
  S  S100  1  0.167221  0.664646  0.618796  1
  S  S101  1  0.251540  0.791905  0.618303  1
  S  S102  1  0.335315  0.917562  0.613415  1
  S  S103  1  0.083327  0.291484  0.607431  1
  S  S104  1  0.167008  0.415787  0.608784  1
  S  S105  1  0.250476  0.541011  0.610873  1
  S  S106  1  0.333815  0.666519  0.612184  1
  S  S107  1  0.416890  0.791029  0.611828  1
  S  S108  1  0.500307  0.916586  0.610666  1
  S  S109  1  0.083332  0.042697  0.612463  1
  S  S110  1  0.166829  0.166898  0.608124  1
  S  S111  1  0.250058  0.291415  0.606836  1
  S  S112  1  0.333499  0.416454  0.607293  1
  S  S113  1  0.416952  0.541295  0.608856  1
  S  S114  1  0.500052  0.666268  0.609937  1
  S  S115  1  0.583334  0.791336  0.610437  1
  S  S116  1  0.666362  0.916588  0.610653  1
  S  S117  1  0.250031  0.042549  0.610708  1
  S  S118  1  0.333254  0.166939  0.607239  1
  S  S119  1  0.416673  0.291556  0.606150  1
  S  S120  1  0.499925  0.416368  0.606642  1
  S  S121  1  0.583336  0.541413  0.608090  1
  S  S122  1  0.666613  0.666268  0.609938  1
  S  S123  1  0.749778  0.791037  0.611831  1
  S  S124  1  0.831361  0.917557  0.613397  1
  S  S125  1  0.417020  0.042149  0.609360  1
  S  S126  1  0.499876  0.166793  0.606909  1
  S  S127  1  0.583330  0.291665  0.605931  1
  S  S128  1  0.666745  0.416368  0.606645  1
  S  S129  1  0.749717  0.541296  0.608858  1
  S  S130  1  0.832849  0.666514  0.612184  1
  S  S131  1  0.915121  0.791906  0.618315  1
  S  S132  1  0.995578  0.919009  0.621429  1
  S  S133  1  0.583340  0.041945  0.608753  1
  S  S134  1  0.666791  0.166790  0.606910  1
  S  S135  1  0.749991  0.291554  0.606153  1
  S  S136  1  0.833169  0.416455  0.607293  1
  S  S137  1  0.916190  0.541008  0.610877  1
  S  S138  1  0.999438  0.664646  0.618793  1
  S  S139  1  0.749652  0.042145  0.609345  1
  S  S140  1  0.833412  0.166936  0.607236  1
  S  S141  1  0.916602  0.291417  0.606832  1
  S  S142  1  0.999651  0.415785  0.608785  1
  S  S143  1  0.916629  0.042531  0.610700  1
  S  S144  1  0.999828  0.166898  0.608125  1
