# generated using pymatgen
data_NiW47S96
_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   NiW47S96
_chemical_formula_sum   'Ni1 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
  Ni  Ni1  1  0.000000  0.749711  0.500000  1
  W  W2  1  0.085809  0.877618  0.499999  1
  W  W3  1  0.000000  0.498755  0.500000  1
  W  W4  1  0.084756  0.621842  0.500000  1
  W  W5  1  0.170328  0.750514  0.500000  1
  W  W6  1  0.250984  0.875613  0.499999  1
  W  W7  1  0.000000  0.249040  0.499999  1
  W  W8  1  0.083466  0.373915  0.499999  1
  W  W9  1  0.165526  0.499279  0.500000  1
  W  W10  1  0.249328  0.625452  0.500000  1
  W  W11  1  0.333389  0.751257  0.500000  1
  W  W12  1  0.417259  0.875607  0.499999  1
  W  W13  1  0.000000  -0.000894  0.500001  1
  W  W14  1  0.083458  0.124354  0.499999  1
  W  W15  1  0.166761  0.249281  0.499998  1
  W  W16  1  0.249930  0.374611  0.499999  1
  W  W17  1  0.333168  0.500205  0.499999  1
  W  W18  1  0.416600  0.625525  0.500000  1
  W  W19  1  0.500000  0.750634  0.500000  1
  W  W20  1  0.582741  0.875607  0.500000  1
  W  W21  1  0.167891  -0.000632  0.499999  1
  W  W22  1  0.250400  0.124946  0.499998  1
  W  W23  1  0.333403  0.250097  0.499998  1
  W  W24  1  0.416390  0.375223  0.499998  1
  W  W25  1  0.500000  0.500685  0.499999  1
  W  W26  1  0.583400  0.625525  0.499999  1
  W  W27  1  0.666611  0.751257  0.500000  1
  W  W28  1  0.749016  0.875613  0.500000  1
  W  W29  1  0.333862  0.000575  0.499998  1
  W  W30  1  0.417005  0.125356  0.499998  1
  W  W31  1  0.500000  0.250276  0.499998  1
  W  W32  1  0.583610  0.375223  0.499998  1
  W  W33  1  0.666832  0.500205  0.499999  1
  W  W34  1  0.750672  0.625452  0.499999  1
  W  W35  1  0.829672  0.750514  0.500000  1
  W  W36  1  0.914191  0.877618  0.500000  1
  W  W37  1  0.500000  0.000359  0.499999  1
  W  W38  1  0.582995  0.125356  0.499998  1
  W  W39  1  0.666597  0.250097  0.499998  1
  W  W40  1  0.750069  0.374611  0.499998  1
  W  W41  1  0.834473  0.499279  0.499999  1
  W  W42  1  0.915244  0.621842  0.500000  1
  W  W43  1  0.666138  0.000575  0.499999  1
  W  W44  1  0.749600  0.124946  0.499999  1
  W  W45  1  0.833239  0.249281  0.499999  1
  W  W46  1  0.916534  0.373915  0.499999  1
  W  W47  1  0.832109  -0.000632  0.500000  1
  W  W48  1  0.916542  0.124354  0.499999  1
  S  S49  1  0.084083  0.792133  0.392712  1
  S  S50  1  0.168350  0.917010  0.387922  1
  S  S51  1  0.082838  0.540130  0.388072  1
  S  S52  1  0.165903  0.667086  0.390172  1
  S  S53  1  0.251092  0.792790  0.388057  1
  S  S54  1  0.334128  0.917305  0.389396  1
  S  S55  1  0.083344  0.290704  0.389380  1
  S  S56  1  0.166517  0.416046  0.389410  1
  S  S57  1  0.249523  0.541760  0.389715  1
  S  S58  1  0.333063  0.667149  0.389583  1
  S  S59  1  0.416843  0.792266  0.389295  1
  S  S60  1  0.500000  0.917256  0.389006  1
  S  S61  1  0.083526  0.040990  0.389561  1
  S  S62  1  0.166783  0.166004  0.389511  1
  S  S63  1  0.249910  0.291375  0.389459  1
  S  S64  1  0.333014  0.416856  0.389610  1
  S  S65  1  0.416427  0.542171  0.389600  1
  S  S66  1  0.500000  0.667232  0.389613  1
  S  S67  1  0.583157  0.792266  0.389295  1
  S  S68  1  0.665872  0.917305  0.389395  1
  S  S69  1  0.250475  0.041768  0.389259  1
  S  S70  1  0.333534  0.166795  0.389454  1
  S  S71  1  0.416702  0.291940  0.389471  1
  S  S72  1  0.500000  0.417104  0.389777  1
  S  S73  1  0.583573  0.542171  0.389600  1
  S  S74  1  0.666937  0.667149  0.389583  1
  S  S75  1  0.748908  0.792790  0.388057  1
  S  S76  1  0.831650  0.917010  0.387921  1
  S  S77  1  0.416952  0.042145  0.389269  1
  S  S78  1  0.500000  0.167105  0.389358  1
  S  S79  1  0.583298  0.291940  0.389471  1
  S  S80  1  0.666986  0.416856  0.389610  1
  S  S81  1  0.750477  0.541760  0.389716  1
  S  S82  1  0.834097  0.667086  0.390172  1
  S  S83  1  0.915917  0.792133  0.392712  1
  S  S84  1  0.000000  0.915773  0.390179  1
  S  S85  1  0.583048  0.042145  0.389269  1
  S  S86  1  0.666466  0.166795  0.389454  1
  S  S87  1  0.750090  0.291375  0.389459  1
  S  S88  1  0.833483  0.416046  0.389411  1
  S  S89  1  0.917161  0.540130  0.388072  1
  S  S90  1  0.000000  0.665666  0.392664  1
  S  S91  1  0.749525  0.041768  0.389258  1
  S  S92  1  0.833217  0.166004  0.389511  1
  S  S93  1  0.916656  0.290704  0.389381  1
  S  S94  1  -0.000000  0.415390  0.389550  1
  S  S95  1  0.916474  0.040990  0.389561  1
  S  S96  1  0.000000  0.165728  0.389509  1
  S  S97  1  0.084083  0.792133  0.607288  1
  S  S98  1  0.168350  0.917010  0.612079  1
  S  S99  1  0.082839  0.540130  0.611928  1
  S  S100  1  0.165903  0.667086  0.609828  1
  S  S101  1  0.251092  0.792790  0.611944  1
  S  S102  1  0.334128  0.917305  0.610605  1
  S  S103  1  0.083344  0.290704  0.610621  1
  S  S104  1  0.166516  0.416046  0.610590  1
  S  S105  1  0.249523  0.541760  0.610285  1
  S  S106  1  0.333063  0.667149  0.610417  1
  S  S107  1  0.416843  0.792266  0.610706  1
  S  S108  1  0.500000  0.917256  0.610994  1
  S  S109  1  0.083526  0.040990  0.610440  1
  S  S110  1  0.166783  0.166004  0.610490  1
  S  S111  1  0.249910  0.291375  0.610543  1
  S  S112  1  0.333014  0.416856  0.610391  1
  S  S113  1  0.416427  0.542171  0.610401  1
  S  S114  1  0.500000  0.667233  0.610388  1
  S  S115  1  0.583157  0.792266  0.610705  1
  S  S116  1  0.665872  0.917305  0.610605  1
  S  S117  1  0.250475  0.041768  0.610743  1
  S  S118  1  0.333534  0.166795  0.610547  1
  S  S119  1  0.416702  0.291940  0.610531  1
  S  S120  1  0.500000  0.417104  0.610224  1
  S  S121  1  0.583573  0.542171  0.610401  1
  S  S122  1  0.666937  0.667149  0.610417  1
  S  S123  1  0.748908  0.792790  0.611943  1
  S  S124  1  0.831650  0.917010  0.612079  1
  S  S125  1  0.416952  0.042145  0.610732  1
  S  S126  1  0.500000  0.167105  0.610644  1
  S  S127  1  0.583298  0.291940  0.610531  1
  S  S128  1  0.666986  0.416856  0.610391  1
  S  S129  1  0.750477  0.541760  0.610285  1
  S  S130  1  0.834097  0.667086  0.609828  1
  S  S131  1  0.915917  0.792133  0.607288  1
  S  S132  1  -0.000000  0.915772  0.609822  1
  S  S133  1  0.583048  0.042145  0.610732  1
  S  S134  1  0.666466  0.166795  0.610547  1
  S  S135  1  0.750090  0.291375  0.610543  1
  S  S136  1  0.833484  0.416046  0.610591  1
  S  S137  1  0.917162  0.540130  0.611928  1
  S  S138  1  0.000000  0.665666  0.607336  1
  S  S139  1  0.749525  0.041768  0.610742  1
  S  S140  1  0.833217  0.166004  0.610490  1
  S  S141  1  0.916656  0.290704  0.610621  1
  S  S142  1  0.000000  0.415390  0.610451  1
  S  S143  1  0.916474  0.040990  0.610440  1
  S  S144  1  -0.000000  0.165728  0.610493  1
