# 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  0.000007  0.742835  0.500000  1
  W  W2  1  0.084170  0.878085  0.500000  1
  W  W3  1  -0.000000  0.498387  0.500000  1
  W  W4  1  0.084298  0.622193  0.500000  1
  W  W5  1  0.169369  0.751014  0.500000  1
  W  W6  1  0.250524  0.875633  0.500000  1
  W  W7  1  0.000000  0.249175  0.500000  1
  W  W8  1  0.083418  0.373866  0.500000  1
  W  W9  1  0.166217  0.499107  0.500000  1
  W  W10  1  0.249472  0.625447  0.500000  1
  W  W11  1  0.333419  0.751353  0.500000  1
  W  W12  1  0.417078  0.875782  0.500000  1
  W  W13  1  -0.000000  0.000027  0.500000  1
  W  W14  1  0.083613  0.124674  0.500000  1
  W  W15  1  0.166877  0.249440  0.500000  1
  W  W16  1  0.250107  0.374545  0.500000  1
  W  W17  1  0.333160  0.500124  0.500000  1
  W  W18  1  0.416606  0.625578  0.500000  1
  W  W19  1  0.500000  0.750731  0.500000  1
  W  W20  1  0.582922  0.875783  0.500000  1
  W  W21  1  0.167726  -0.000220  0.500000  1
  W  W22  1  0.250469  0.125057  0.500000  1
  W  W23  1  0.333491  0.250057  0.500000  1
  W  W24  1  0.416621  0.375232  0.500000  1
  W  W25  1  0.500000  0.500426  0.500000  1
  W  W26  1  0.583394  0.625578  0.500000  1
  W  W27  1  0.666581  0.751353  0.500000  1
  W  W28  1  0.749477  0.875632  0.500000  1
  W  W29  1  0.333870  0.000666  0.500000  1
  W  W30  1  0.416883  0.125477  0.500000  1
  W  W31  1  0.500000  0.250372  0.500000  1
  W  W32  1  0.583379  0.375232  0.500000  1
  W  W33  1  0.666840  0.500123  0.500000  1
  W  W34  1  0.750527  0.625447  0.500000  1
  W  W35  1  0.830629  0.751012  0.500000  1
  W  W36  1  0.915831  0.878084  0.500000  1
  W  W37  1  0.500000  0.000687  0.500000  1
  W  W38  1  0.583117  0.125477  0.500000  1
  W  W39  1  0.666509  0.250057  0.500000  1
  W  W40  1  0.749893  0.374545  0.500000  1
  W  W41  1  0.833783  0.499106  0.500000  1
  W  W42  1  0.915698  0.622192  0.500000  1
  W  W43  1  0.666130  0.000666  0.500000  1
  W  W44  1  0.749531  0.125057  0.500000  1
  W  W45  1  0.833123  0.249440  0.500000  1
  W  W46  1  0.916582  0.373866  0.500000  1
  W  W47  1  0.832274  -0.000220  0.500000  1
  W  W48  1  0.916387  0.124674  0.500000  1
  S  S49  1  0.081687  0.791333  0.394021  1
  S  S50  1  0.167565  0.917074  0.388181  1
  S  S51  1  0.083146  0.539974  0.388626  1
  S  S52  1  0.165845  0.667194  0.390162  1
  S  S53  1  0.250710  0.792818  0.388139  1
  S  S54  1  0.333812  0.917366  0.389356  1
  S  S55  1  0.083400  0.290750  0.389257  1
  S  S56  1  0.166631  0.415922  0.389331  1
  S  S57  1  0.249642  0.541807  0.389567  1
  S  S58  1  0.333116  0.667378  0.389648  1
  S  S59  1  0.416816  0.792443  0.389255  1
  S  S60  1  0.500000  0.917457  0.389092  1
  S  S61  1  0.083763  0.041503  0.389414  1
  S  S62  1  0.166914  0.166258  0.389274  1
  S  S63  1  0.250069  0.291351  0.389264  1
  S  S64  1  0.333203  0.416791  0.389385  1
  S  S65  1  0.416473  0.542120  0.389531  1
  S  S66  1  0.500000  0.667246  0.389449  1
  S  S67  1  0.583184  0.792443  0.389256  1
  S  S68  1  0.666190  0.917366  0.389356  1
  S  S69  1  0.250480  0.041841  0.389134  1
  S  S70  1  0.333577  0.166874  0.389207  1
  S  S71  1  0.416669  0.291967  0.389281  1
  S  S72  1  0.500000  0.417023  0.389406  1
  S  S73  1  0.583527  0.542120  0.389531  1
  S  S74  1  0.666883  0.667379  0.389647  1
  S  S75  1  0.749291  0.792818  0.388137  1
  S  S76  1  0.832436  0.917073  0.388183  1
  S  S77  1  0.416904  0.042288  0.389133  1
  S  S78  1  0.500000  0.167167  0.389193  1
  S  S79  1  0.583331  0.291966  0.389281  1
  S  S80  1  0.666797  0.416791  0.389385  1
  S  S81  1  0.750358  0.541807  0.389567  1
  S  S82  1  0.834153  0.667193  0.390161  1
  S  S83  1  0.918315  0.791330  0.394026  1
  S  S84  1  -0.000000  0.917172  0.389334  1
  S  S85  1  0.583096  0.042288  0.389133  1
  S  S86  1  0.666423  0.166874  0.389207  1
  S  S87  1  0.749931  0.291351  0.389264  1
  S  S88  1  0.833369  0.415922  0.389331  1
  S  S89  1  0.916853  0.539974  0.388625  1
  S  S90  1  -0.000001  0.663236  0.389694  1
  S  S91  1  0.749520  0.041840  0.389134  1
  S  S92  1  0.833086  0.166258  0.389273  1
  S  S93  1  0.916600  0.290750  0.389257  1
  S  S94  1  -0.000000  0.415254  0.389254  1
  S  S95  1  0.916237  0.041503  0.389414  1
  S  S96  1  -0.000000  0.165934  0.389370  1
  S  S97  1  0.081687  0.791333  0.605979  1
  S  S98  1  0.167565  0.917074  0.611819  1
  S  S99  1  0.083146  0.539974  0.611374  1
  S  S100  1  0.165845  0.667194  0.609838  1
  S  S101  1  0.250710  0.792818  0.611861  1
  S  S102  1  0.333812  0.917366  0.610644  1
  S  S103  1  0.083400  0.290750  0.610743  1
  S  S104  1  0.166631  0.415922  0.610669  1
  S  S105  1  0.249642  0.541807  0.610433  1
  S  S106  1  0.333116  0.667378  0.610352  1
  S  S107  1  0.416816  0.792443  0.610745  1
  S  S108  1  0.500000  0.917457  0.610908  1
  S  S109  1  0.083763  0.041503  0.610586  1
  S  S110  1  0.166914  0.166258  0.610726  1
  S  S111  1  0.250069  0.291351  0.610736  1
  S  S112  1  0.333203  0.416791  0.610615  1
  S  S113  1  0.416473  0.542120  0.610469  1
  S  S114  1  0.500000  0.667246  0.610552  1
  S  S115  1  0.583184  0.792443  0.610745  1
  S  S116  1  0.666190  0.917366  0.610644  1
  S  S117  1  0.250480  0.041841  0.610866  1
  S  S118  1  0.333577  0.166874  0.610793  1
  S  S119  1  0.416669  0.291967  0.610719  1
  S  S120  1  0.500000  0.417023  0.610594  1
  S  S121  1  0.583527  0.542120  0.610469  1
  S  S122  1  0.666883  0.667379  0.610353  1
  S  S123  1  0.749291  0.792818  0.611863  1
  S  S124  1  0.832436  0.917073  0.611817  1
  S  S125  1  0.416904  0.042289  0.610867  1
  S  S126  1  0.500000  0.167167  0.610807  1
  S  S127  1  0.583331  0.291966  0.610719  1
  S  S128  1  0.666797  0.416791  0.610615  1
  S  S129  1  0.750358  0.541807  0.610433  1
  S  S130  1  0.834153  0.667193  0.609839  1
  S  S131  1  0.918315  0.791330  0.605974  1
  S  S132  1  -0.000000  0.917172  0.610666  1
  S  S133  1  0.583096  0.042288  0.610867  1
  S  S134  1  0.666423  0.166874  0.610793  1
  S  S135  1  0.749931  0.291351  0.610736  1
  S  S136  1  0.833369  0.415922  0.610669  1
  S  S137  1  0.916853  0.539974  0.611375  1
  S  S138  1  -0.000001  0.663236  0.610306  1
  S  S139  1  0.749520  0.041840  0.610866  1
  S  S140  1  0.833086  0.166258  0.610726  1
  S  S141  1  0.916600  0.290750  0.610743  1
  S  S142  1  -0.000000  0.415254  0.610746  1
  S  S143  1  0.916237  0.041503  0.610586  1
  S  S144  1  -0.000000  0.165934  0.610630  1
