# generated using pymatgen
data_NiW48S95
_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   NiW48S95
_chemical_formula_sum   'Ni1 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
  Ni  Ni1  1  0.083333  0.791666  0.383802  1
  W  W2  1  0.000660  0.750358  0.505547  1
  W  W3  1  0.083333  0.874349  0.505532  1
  W  W4  1  -0.000050  0.500355  0.500040  1
  W  W5  1  0.083333  0.625916  0.502478  1
  W  W6  1  0.166006  0.750358  0.505547  1
  W  W7  1  0.249151  0.874571  0.502374  1
  W  W8  1  0.000025  0.250011  0.499106  1
  W  W9  1  0.083333  0.375131  0.499305  1
  W  W10  1  0.166717  0.500355  0.500040  1
  W  W11  1  0.249502  0.625526  0.500566  1
  W  W12  1  0.332617  0.750123  0.500393  1
  W  W13  1  0.416423  0.874792  0.499761  1
  W  W14  1  0.000245  -0.000614  0.500554  1
  W  W15  1  0.083333  0.124878  0.499374  1
  W  W16  1  0.166641  0.250011  0.499106  1
  W  W17  1  0.249980  0.375139  0.499268  1
  W  W18  1  0.333184  0.500166  0.499369  1
  W  W19  1  0.416553  0.625068  0.499181  1
  W  W20  1  0.499852  0.750006  0.498874  1
  W  W21  1  0.583333  0.874905  0.498999  1
  W  W22  1  0.166422  -0.000614  0.500554  1
  W  W23  1  0.249942  0.124819  0.499356  1
  W  W24  1  0.333277  0.249951  0.499290  1
  W  W25  1  0.416613  0.375061  0.499339  1
  W  W26  1  0.499976  0.500061  0.499055  1
  W  W27  1  0.583333  0.624998  0.498703  1
  W  W28  1  0.666814  0.750006  0.498874  1
  W  W29  1  0.750244  0.874792  0.499761  1
  W  W30  1  0.333026  -0.000132  0.499991  1
  W  W31  1  0.416564  0.124899  0.499459  1
  W  W32  1  0.500016  0.249979  0.499569  1
  W  W33  1  0.583333  0.374976  0.499402  1
  W  W34  1  0.666690  0.500061  0.499055  1
  W  W35  1  0.750114  0.625068  0.499181  1
  W  W36  1  0.834049  0.750123  0.500393  1
  W  W37  1  0.917515  0.874571  0.502374  1
  W  W38  1  0.499960  -0.000114  0.499410  1
  W  W39  1  0.583333  0.124916  0.499530  1
  W  W40  1  0.666650  0.249979  0.499569  1
  W  W41  1  0.750054  0.375061  0.499339  1
  W  W42  1  0.833482  0.500166  0.499369  1
  W  W43  1  0.917164  0.625526  0.500566  1
  W  W44  1  0.666707  -0.000114  0.499410  1
  W  W45  1  0.750103  0.124899  0.499459  1
  W  W46  1  0.833390  0.249951  0.499290  1
  W  W47  1  0.916686  0.375139  0.499268  1
  W  W48  1  0.833641  -0.000132  0.499991  1
  W  W49  1  0.916725  0.124819  0.499356  1
  S  S50  1  0.165198  0.914108  0.391775  1
  S  S51  1  0.083333  0.542865  0.390366  1
  S  S52  1  0.164817  0.669079  0.391811  1
  S  S53  1  0.246668  0.791864  0.391740  1
  S  S54  1  0.332173  0.916127  0.390211  1
  S  S55  1  0.083333  0.291799  0.388402  1
  S  S56  1  0.166605  0.417150  0.388832  1
  S  S57  1  0.249585  0.542407  0.389247  1
  S  S58  1  0.332652  0.666965  0.389348  1
  S  S59  1  0.415710  0.791623  0.388911  1
  S  S60  1  0.499612  0.916543  0.388659  1
  S  S61  1  0.083333  0.041034  0.389455  1
  S  S62  1  0.166654  0.166476  0.388525  1
  S  S63  1  0.250031  0.291744  0.388486  1
  S  S64  1  0.333283  0.416829  0.388574  1
  S  S65  1  0.416446  0.541738  0.388443  1
  S  S66  1  0.499757  0.666687  0.388124  1
  S  S67  1  0.583333  0.791664  0.388126  1
  S  S68  1  0.667055  0.916543  0.388659  1
  S  S69  1  0.249505  0.040999  0.389215  1
  S  S70  1  0.333278  0.166508  0.388614  1
  S  S71  1  0.416712  0.291622  0.388718  1
  S  S72  1  0.499990  0.416589  0.388557  1
  S  S73  1  0.583333  0.541590  0.388135  1
  S  S74  1  0.666910  0.666687  0.388124  1
  S  S75  1  0.750957  0.791623  0.388911  1
  S  S76  1  0.834494  0.916127  0.390211  1
  S  S77  1  0.416337  0.041413  0.388926  1
  S  S78  1  0.499968  0.166604  0.388833  1
  S  S79  1  0.583333  0.291584  0.388785  1
  S  S80  1  0.666676  0.416589  0.388557  1
  S  S81  1  0.750221  0.541738  0.388443  1
  S  S82  1  0.834015  0.666965  0.389348  1
  S  S83  1  0.919999  0.791864  0.391740  1
  S  S84  1  0.001469  0.914108  0.391775  1
  S  S85  1  0.583333  0.041597  0.388706  1
  S  S86  1  0.666699  0.166604  0.388833  1
  S  S87  1  0.749955  0.291622  0.388718  1
  S  S88  1  0.833384  0.416829  0.388574  1
  S  S89  1  0.917081  0.542407  0.389247  1
  S  S90  1  0.001850  0.669079  0.391811  1
  S  S91  1  0.750329  0.041414  0.388926  1
  S  S92  1  0.833389  0.166508  0.388614  1
  S  S93  1  0.916635  0.291744  0.388486  1
  S  S94  1  0.000061  0.417150  0.388832  1
  S  S95  1  0.917161  0.040998  0.389215  1
  S  S96  1  0.000013  0.166476  0.388525  1
  S  S97  1  0.083333  0.791687  0.616092  1
  S  S98  1  0.166712  0.917182  0.614103  1
  S  S99  1  0.083333  0.541381  0.611320  1
  S  S100  1  0.167191  0.666427  0.614157  1
  S  S101  1  0.250600  0.791419  0.614057  1
  S  S102  1  0.333737  0.916777  0.611177  1
  S  S103  1  0.083333  0.291669  0.609838  1
  S  S104  1  0.166692  0.416635  0.610194  1
  S  S105  1  0.250220  0.541770  0.610610  1
  S  S106  1  0.333573  0.666617  0.610520  1
  S  S107  1  0.416844  0.791442  0.610232  1
  S  S108  1  0.500136  0.916505  0.610015  1
  S  S109  1  0.083333  0.041820  0.610638  1
  S  S110  1  0.166661  0.166706  0.609909  1
  S  S111  1  0.249942  0.291701  0.609884  1
  S  S112  1  0.333314  0.416761  0.610049  1
  S  S113  1  0.416723  0.541728  0.609870  1
  S  S114  1  0.500109  0.666679  0.609528  1
  S  S115  1  0.583333  0.791515  0.609519  1
  S  S116  1  0.666531  0.916505  0.610015  1
  S  S117  1  0.249853  0.041768  0.610550  1
  S  S118  1  0.333229  0.166646  0.610095  1
  S  S119  1  0.416561  0.291686  0.610126  1
  S  S120  1  0.499978  0.416778  0.609996  1
  S  S121  1  0.583333  0.541778  0.609652  1
  S  S122  1  0.666558  0.666679  0.609528  1
  S  S123  1  0.749823  0.791442  0.610232  1
  S  S124  1  0.832930  0.916777  0.611177  1
  S  S125  1  0.416717  0.041623  0.610281  1
  S  S126  1  0.499942  0.166586  0.610254  1
  S  S127  1  0.583333  0.291701  0.610343  1
  S  S128  1  0.666689  0.416778  0.609996  1
  S  S129  1  0.749944  0.541728  0.609870  1
  S  S130  1  0.833093  0.666617  0.610521  1
  S  S131  1  0.916066  0.791419  0.614057  1
  S  S132  1  -0.000045  0.917182  0.614103  1
  S  S133  1  0.583333  0.041538  0.610176  1
  S  S134  1  0.666724  0.166586  0.610254  1
  S  S135  1  0.750106  0.291686  0.610126  1
  S  S136  1  0.833352  0.416761  0.610049  1
  S  S137  1  0.916446  0.541770  0.610611  1
  S  S138  1  -0.000524  0.666427  0.614157  1
  S  S139  1  0.749950  0.041623  0.610281  1
  S  S140  1  0.833438  0.166646  0.610095  1
  S  S141  1  0.916725  0.291701  0.609884  1
  S  S142  1  -0.000025  0.416634  0.610194  1
  S  S143  1  0.916814  0.041768  0.610550  1
  S  S144  1  0.000006  0.166706  0.609909  1
