# 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  0.083333  0.792574  0.379143  1
  W  W2  1  0.002414  0.751139  0.515147  1
  W  W3  1  0.083333  0.872869  0.515760  1
  W  W4  1  -0.000093  0.500128  0.500340  1
  W  W5  1  0.083333  0.624896  0.506841  1
  W  W6  1  0.164253  0.751139  0.515147  1
  W  W7  1  0.250050  0.874984  0.506549  1
  W  W8  1  0.000051  0.249957  0.497891  1
  W  W9  1  0.083333  0.375123  0.498429  1
  W  W10  1  0.166759  0.500128  0.500340  1
  W  W11  1  0.249178  0.625893  0.502280  1
  W  W12  1  0.331958  0.750127  0.501931  1
  W  W13  1  0.416594  0.874749  0.499891  1
  W  W14  1  0.000507  -0.001046  0.502612  1
  W  W15  1  0.083333  0.124682  0.499330  1
  W  W16  1  0.166616  0.249957  0.497891  1
  W  W17  1  0.249973  0.375084  0.497771  1
  W  W18  1  0.333125  0.500363  0.498190  1
  W  W19  1  0.416318  0.625188  0.498586  1
  W  W20  1  0.499680  0.749884  0.498013  1
  W  W21  1  0.583333  0.874788  0.498045  1
  W  W22  1  0.166159  -0.001046  0.502612  1
  W  W23  1  0.249743  0.124720  0.498580  1
  W  W24  1  0.333221  0.249957  0.497212  1
  W  W25  1  0.416563  0.375148  0.496876  1
  W  W26  1  0.499909  0.500155  0.497100  1
  W  W27  1  0.583333  0.625056  0.497397  1
  W  W28  1  0.666987  0.749884  0.498013  1
  W  W29  1  0.750073  0.874749  0.499890  1
  W  W30  1  0.333153  -0.000032  0.500203  1
  W  W31  1  0.416566  0.124963  0.497704  1
  W  W32  1  0.499955  0.250046  0.496703  1
  W  W33  1  0.583334  0.375108  0.496522  1
  W  W34  1  0.666756  0.500155  0.497099  1
  W  W35  1  0.750349  0.625188  0.498586  1
  W  W36  1  0.834709  0.750127  0.501931  1
  W  W37  1  0.916616  0.874985  0.506549  1
  W  W38  1  0.499910  -0.000167  0.498273  1
  W  W39  1  0.583333  0.124945  0.497316  1
  W  W40  1  0.666711  0.250046  0.496703  1
  W  W41  1  0.750104  0.375148  0.496876  1
  W  W42  1  0.833542  0.500363  0.498190  1
  W  W43  1  0.917489  0.625893  0.502280  1
  W  W44  1  0.666757  -0.000167  0.498273  1
  W  W45  1  0.750100  0.124963  0.497704  1
  W  W46  1  0.833446  0.249957  0.497212  1
  W  W47  1  0.916694  0.375084  0.497771  1
  W  W48  1  0.833514  -0.000032  0.500203  1
  W  W49  1  0.916923  0.124720  0.498580  1
  S  S50  1  0.164088  0.911470  0.395795  1
  S  S51  1  0.083333  0.543376  0.391951  1
  S  S52  1  0.162593  0.671040  0.395787  1
  S  S53  1  0.243221  0.792455  0.395353  1
  S  S54  1  0.331588  0.915817  0.391613  1
  S  S55  1  0.083333  0.291867  0.387277  1
  S  S56  1  0.166456  0.417485  0.388021  1
  S  S57  1  0.248908  0.543364  0.389549  1
  S  S58  1  0.331492  0.667477  0.390158  1
  S  S59  1  0.414512  0.791473  0.389190  1
  S  S60  1  0.499351  0.916243  0.387898  1
  S  S61  1  0.083333  0.040016  0.390789  1
  S  S62  1  0.166338  0.166083  0.387810  1
  S  S63  1  0.249702  0.291718  0.386807  1
  S  S64  1  0.332860  0.417238  0.386830  1
  S  S65  1  0.416049  0.542214  0.387131  1
  S  S66  1  0.499385  0.666765  0.387139  1
  S  S67  1  0.583333  0.791482  0.387256  1
  S  S68  1  0.667315  0.916243  0.387896  1
  S  S69  1  0.248686  0.040104  0.389787  1
  S  S70  1  0.332803  0.166153  0.387064  1
  S  S71  1  0.416374  0.291676  0.386149  1
  S  S72  1  0.499800  0.416912  0.386028  1
  S  S73  1  0.583333  0.541902  0.386380  1
  S  S74  1  0.667282  0.666765  0.387139  1
  S  S75  1  0.752154  0.791472  0.389190  1
  S  S76  1  0.835079  0.915817  0.391613  1
  S  S77  1  0.415939  0.041091  0.387940  1
  S  S78  1  0.499820  0.166364  0.386470  1
  S  S79  1  0.583333  0.291653  0.385849  1
  S  S80  1  0.666866  0.416913  0.386028  1
  S  S81  1  0.750617  0.542214  0.387131  1
  S  S82  1  0.835175  0.667477  0.390158  1
  S  S83  1  0.923446  0.792456  0.395353  1
  S  S84  1  0.002578  0.911470  0.395794  1
  S  S85  1  0.583333  0.041194  0.387237  1
  S  S86  1  0.666847  0.166364  0.386471  1
  S  S87  1  0.750293  0.291676  0.386150  1
  S  S88  1  0.833807  0.417238  0.386829  1
  S  S89  1  0.917759  0.543364  0.389549  1
  S  S90  1  0.004074  0.671040  0.395788  1
  S  S91  1  0.750728  0.041091  0.387940  1
  S  S92  1  0.833864  0.166153  0.387064  1
  S  S93  1  0.916964  0.291718  0.386807  1
  S  S94  1  0.000211  0.417485  0.388021  1
  S  S95  1  0.917980  0.040104  0.389787  1
  S  S96  1  0.000329  0.166083  0.387810  1
  S  S97  1  0.083333  0.791606  0.630552  1
  S  S98  1  0.169559  0.918301  0.618982  1
  S  S99  1  0.083333  0.539418  0.613007  1
  S  S100  1  0.167034  0.663853  0.618794  1
  S  S101  1  0.253001  0.792770  0.618466  1
  S  S102  1  0.335612  0.917640  0.612600  1
  S  S103  1  0.083333  0.291566  0.608700  1
  S  S104  1  0.167002  0.415973  0.609531  1
  S  S105  1  0.250735  0.541297  0.610717  1
  S  S106  1  0.333981  0.666423  0.611343  1
  S  S107  1  0.417348  0.791223  0.610286  1
  S  S108  1  0.500631  0.916642  0.609335  1
  S  S109  1  0.083333  0.042242  0.611985  1
  S  S110  1  0.166783  0.166954  0.609260  1
  S  S111  1  0.250208  0.291614  0.608278  1
  S  S112  1  0.333583  0.416590  0.608223  1
  S  S113  1  0.416964  0.541515  0.608622  1
  S  S114  1  0.500256  0.666544  0.608610  1
  S  S115  1  0.583333  0.791388  0.608494  1
  S  S116  1  0.666036  0.916643  0.609336  1
  S  S117  1  0.250152  0.042319  0.610893  1
  S  S118  1  0.333445  0.166897  0.608445  1
  S  S119  1  0.416768  0.291768  0.607552  1
  S  S120  1  0.500090  0.416631  0.607478  1
  S  S121  1  0.583333  0.541600  0.607835  1
  S  S122  1  0.666411  0.666544  0.608610  1
  S  S123  1  0.749318  0.791223  0.610286  1
  S  S124  1  0.831055  0.917640  0.612600  1
  S  S125  1  0.417219  0.042213  0.609367  1
  S  S126  1  0.500106  0.166964  0.607887  1
  S  S127  1  0.583333  0.291796  0.607281  1
  S  S128  1  0.666577  0.416631  0.607477  1
  S  S129  1  0.749703  0.541515  0.608622  1
  S  S130  1  0.832686  0.666423  0.611343  1
  S  S131  1  0.913665  0.792770  0.618466  1
  S  S132  1  -0.002892  0.918301  0.618982  1
  S  S133  1  0.583333  0.041852  0.608544  1
  S  S134  1  0.666561  0.166964  0.607887  1
  S  S135  1  0.749899  0.291768  0.607552  1
  S  S136  1  0.833084  0.416590  0.608223  1
  S  S137  1  0.915931  0.541297  0.610718  1
  S  S138  1  -0.000368  0.663853  0.618794  1
  S  S139  1  0.749448  0.042213  0.609367  1
  S  S140  1  0.833221  0.166897  0.608445  1
  S  S141  1  0.916459  0.291614  0.608278  1
  S  S142  1  -0.000336  0.415973  0.609531  1
  S  S143  1  0.916515  0.042319  0.610893  1
  S  S144  1  -0.000116  0.166954  0.609260  1
