# 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  0.746743  0.500000  1
  W  W2  1  0.085645  0.877705  0.499998  1
  W  W3  1  -0.000000  0.498328  0.500001  1
  W  W4  1  0.084622  0.621729  0.499998  1
  W  W5  1  0.169936  0.750551  0.499996  1
  W  W6  1  0.250931  0.875760  0.499996  1
  W  W7  1  0.000000  0.248858  0.500000  1
  W  W8  1  0.083378  0.373617  0.500001  1
  W  W9  1  0.165807  0.499058  0.499997  1
  W  W10  1  0.249402  0.625404  0.499993  1
  W  W11  1  0.333471  0.751341  0.499992  1
  W  W12  1  0.417189  0.875941  0.500001  1
  W  W13  1  0.000000  -0.000692  0.500001  1
  W  W14  1  0.083549  0.124284  0.500000  1
  W  W15  1  0.166826  0.249222  0.500000  1
  W  W16  1  0.249961  0.374504  0.499999  1
  W  W17  1  0.333100  0.500196  0.499994  1
  W  W18  1  0.416610  0.625707  0.499991  1
  W  W19  1  0.500000  0.750945  0.499997  1
  W  W20  1  0.582811  0.875941  0.500009  1
  W  W21  1  0.167884  -0.000469  0.499999  1
  W  W22  1  0.250538  0.125051  0.500003  1
  W  W23  1  0.333387  0.250119  0.500004  1
  W  W24  1  0.416509  0.375368  0.499999  1
  W  W25  1  0.500000  0.500703  0.499994  1
  W  W26  1  0.583390  0.625706  0.499996  1
  W  W27  1  0.666529  0.751341  0.500003  1
  W  W28  1  0.749069  0.875760  0.500010  1
  W  W29  1  0.333980  0.000724  0.500004  1
  W  W30  1  0.416885  0.125579  0.500007  1
  W  W31  1  0.500000  0.250546  0.500006  1
  W  W32  1  0.583491  0.375368  0.500000  1
  W  W33  1  0.666900  0.500196  0.499998  1
  W  W34  1  0.750598  0.625404  0.500000  1
  W  W35  1  0.830064  0.750552  0.500003  1
  W  W36  1  0.914355  0.877705  0.500004  1
  W  W37  1  0.500000  0.000781  0.500010  1
  W  W38  1  0.583115  0.125579  0.500011  1
  W  W39  1  0.666613  0.250119  0.500007  1
  W  W40  1  0.750039  0.374503  0.500003  1
  W  W41  1  0.834193  0.499058  0.500002  1
  W  W42  1  0.915378  0.621729  0.500000  1
  W  W43  1  0.666020  0.000724  0.500015  1
  W  W44  1  0.749462  0.125051  0.500011  1
  W  W45  1  0.833174  0.249222  0.500004  1
  W  W46  1  0.916622  0.373617  0.500003  1
  W  W47  1  0.832116  -0.000469  0.500009  1
  W  W48  1  0.916451  0.124284  0.500004  1
  S  S49  1  0.083353  0.791923  0.393156  1
  S  S50  1  0.168247  0.917078  0.387927  1
  S  S51  1  0.082941  0.539838  0.388253  1
  S  S52  1  0.165877  0.667007  0.390144  1
  S  S53  1  0.250963  0.792797  0.388213  1
  S  S54  1  0.334056  0.917475  0.389243  1
  S  S55  1  0.083372  0.290476  0.389246  1
  S  S56  1  0.166455  0.415845  0.389373  1
  S  S57  1  0.249544  0.541732  0.389596  1
  S  S58  1  0.333069  0.667281  0.389594  1
  S  S59  1  0.416803  0.792580  0.389272  1
  S  S60  1  0.500000  0.917610  0.389018  1
  S  S61  1  0.083597  0.041010  0.389443  1
  S  S62  1  0.166839  0.165972  0.389374  1
  S  S63  1  0.249910  0.291322  0.389283  1
  S  S64  1  0.333041  0.416871  0.389502  1
  S  S65  1  0.416403  0.542296  0.389591  1
  S  S66  1  0.500000  0.667488  0.389537  1
  S  S67  1  0.583197  0.792580  0.389269  1
  S  S68  1  0.665943  0.917475  0.389239  1
  S  S69  1  0.250526  0.041827  0.389230  1
  S  S70  1  0.333578  0.166939  0.389220  1
  S  S71  1  0.416610  0.292120  0.389369  1
  S  S72  1  0.500000  0.417240  0.389572  1
  S  S73  1  0.583597  0.542295  0.389588  1
  S  S74  1  0.666931  0.667281  0.389590  1
  S  S75  1  0.749038  0.792797  0.388210  1
  S  S76  1  0.831753  0.917079  0.387923  1
  S  S77  1  0.416915  0.042423  0.389121  1
  S  S78  1  0.500000  0.167349  0.389313  1
  S  S79  1  0.583390  0.292120  0.389368  1
  S  S80  1  0.666959  0.416870  0.389500  1
  S  S81  1  0.750456  0.541732  0.389593  1
  S  S82  1  0.834124  0.667008  0.390141  1
  S  S83  1  0.916648  0.791923  0.393155  1
  S  S84  1  0.000000  0.915991  0.390097  1
  S  S85  1  0.583084  0.042423  0.389119  1
  S  S86  1  0.666421  0.166939  0.389218  1
  S  S87  1  0.750089  0.291322  0.389281  1
  S  S88  1  0.833545  0.415845  0.389371  1
  S  S89  1  0.917059  0.539838  0.388252  1
  S  S90  1  0.000000  0.664580  0.391675  1
  S  S91  1  0.749474  0.041827  0.389225  1
  S  S92  1  0.833161  0.165972  0.389371  1
  S  S93  1  0.916629  0.290476  0.389245  1
  S  S94  1  0.000000  0.415081  0.389325  1
  S  S95  1  0.916404  0.041010  0.389441  1
  S  S96  1  0.000000  0.165552  0.389448  1
  S  S97  1  0.083353  0.791923  0.606844  1
  S  S98  1  0.168247  0.917079  0.612074  1
  S  S99  1  0.082941  0.539837  0.611749  1
  S  S100  1  0.165876  0.667009  0.609861  1
  S  S101  1  0.250961  0.792797  0.611790  1
  S  S102  1  0.334057  0.917476  0.610757  1
  S  S103  1  0.083371  0.290476  0.610752  1
  S  S104  1  0.166455  0.415845  0.610628  1
  S  S105  1  0.249543  0.541732  0.610411  1
  S  S106  1  0.333069  0.667281  0.610414  1
  S  S107  1  0.416803  0.792581  0.610732  1
  S  S108  1  0.500001  0.917611  0.610979  1
  S  S109  1  0.083596  0.041011  0.610556  1
  S  S110  1  0.166839  0.165971  0.610623  1
  S  S111  1  0.249910  0.291322  0.610716  1
  S  S112  1  0.333041  0.416870  0.610502  1
  S  S113  1  0.416403  0.542296  0.610418  1
  S  S114  1  0.500000  0.667488  0.610468  1
  S  S115  1  0.583198  0.792581  0.610729  1
  S  S116  1  0.665944  0.917476  0.610752  1
  S  S117  1  0.250526  0.041827  0.610768  1
  S  S118  1  0.333579  0.166938  0.610774  1
  S  S119  1  0.416611  0.292119  0.610629  1
  S  S120  1  0.500000  0.417239  0.610432  1
  S  S121  1  0.583598  0.542296  0.610415  1
  S  S122  1  0.666932  0.667282  0.610411  1
  S  S123  1  0.749038  0.792798  0.611788  1
  S  S124  1  0.831752  0.917079  0.612070  1
  S  S125  1  0.416915  0.042423  0.610872  1
  S  S126  1  0.500000  0.167349  0.610679  1
  S  S127  1  0.583390  0.292119  0.610629  1
  S  S128  1  0.666959  0.416870  0.610500  1
  S  S129  1  0.750457  0.541732  0.610408  1
  S  S130  1  0.834124  0.667009  0.609858  1
  S  S131  1  0.916647  0.791923  0.606844  1
  S  S132  1  -0.000000  0.915992  0.609902  1
  S  S133  1  0.583085  0.042423  0.610869  1
  S  S134  1  0.666421  0.166938  0.610772  1
  S  S135  1  0.750089  0.291322  0.610715  1
  S  S136  1  0.833545  0.415845  0.610627  1
  S  S137  1  0.917059  0.539837  0.611747  1
  S  S138  1  -0.000000  0.664580  0.608326  1
  S  S139  1  0.749474  0.041827  0.610763  1
  S  S140  1  0.833161  0.165971  0.610621  1
  S  S141  1  0.916629  0.290476  0.610751  1
  S  S142  1  -0.000000  0.415081  0.610673  1
  S  S143  1  0.916403  0.041011  0.610553  1
  S  S144  1  -0.000000  0.165552  0.610547  1
