# 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  0.791671  0.384168  1
  W  W2  1  0.000563  0.750299  0.505591  1
  W  W3  1  0.083333  0.874457  0.505582  1
  W  W4  1  -0.000074  0.500350  0.500067  1
  W  W5  1  0.083333  0.625862  0.502517  1
  W  W6  1  0.166103  0.750299  0.505591  1
  W  W7  1  0.249207  0.874601  0.502399  1
  W  W8  1  0.000027  0.250000  0.499077  1
  W  W9  1  0.083333  0.375104  0.499284  1
  W  W10  1  0.166740  0.500350  0.500067  1
  W  W11  1  0.249470  0.625532  0.500611  1
  W  W12  1  0.332591  0.750141  0.500431  1
  W  W13  1  0.416420  0.874790  0.499759  1
  W  W14  1  0.000238  -0.000650  0.500607  1
  W  W15  1  0.083333  0.124876  0.499375  1
  W  W16  1  0.166640  0.250001  0.499077  1
  W  W17  1  0.250001  0.375148  0.499243  1
  W  W18  1  0.333178  0.500141  0.499376  1
  W  W19  1  0.416559  0.625071  0.499162  1
  W  W20  1  0.499870  0.750031  0.498836  1
  W  W21  1  0.583333  0.874908  0.498939  1
  W  W22  1  0.166429  -0.000650  0.500607  1
  W  W23  1  0.249984  0.124818  0.499358  1
  W  W24  1  0.333284  0.249928  0.499267  1
  W  W25  1  0.416615  0.375068  0.499320  1
  W  W26  1  0.499978  0.500070  0.499021  1
  W  W27  1  0.583333  0.624990  0.498643  1
  W  W28  1  0.666797  0.750031  0.498836  1
  W  W29  1  0.750246  0.874790  0.499759  1
  W  W30  1  0.333025  -0.000115  0.500003  1
  W  W31  1  0.416552  0.124900  0.499439  1
  W  W32  1  0.500044  0.249990  0.499562  1
  W  W33  1  0.583333  0.374956  0.499385  1
  W  W34  1  0.666689  0.500069  0.499022  1
  W  W35  1  0.750108  0.625071  0.499162  1
  W  W36  1  0.834075  0.750141  0.500431  1
  W  W37  1  0.917460  0.874601  0.502399  1
  W  W38  1  0.499988  -0.000099  0.499376  1
  W  W39  1  0.583333  0.124917  0.499504  1
  W  W40  1  0.666623  0.249990  0.499562  1
  W  W41  1  0.750051  0.375068  0.499320  1
  W  W42  1  0.833488  0.500141  0.499376  1
  W  W43  1  0.917196  0.625532  0.500611  1
  W  W44  1  0.666678  -0.000099  0.499376  1
  W  W45  1  0.750115  0.124900  0.499439  1
  W  W46  1  0.833382  0.249928  0.499267  1
  W  W47  1  0.916665  0.375148  0.499243  1
  W  W48  1  0.833642  -0.000115  0.500003  1
  W  W49  1  0.916683  0.124817  0.499359  1
  S  S50  1  0.165211  0.914111  0.391825  1
  S  S51  1  0.083333  0.542837  0.390427  1
  S  S52  1  0.164807  0.669066  0.391856  1
  S  S53  1  0.246670  0.791877  0.391790  1
  S  S54  1  0.332182  0.916144  0.390235  1
  S  S55  1  0.083333  0.291782  0.388388  1
  S  S56  1  0.166614  0.417160  0.388854  1
  S  S57  1  0.249585  0.542434  0.389299  1
  S  S58  1  0.332631  0.666968  0.389401  1
  S  S59  1  0.415669  0.791623  0.388942  1
  S  S60  1  0.499598  0.916548  0.388658  1
  S  S61  1  0.083333  0.041009  0.389525  1
  S  S62  1  0.166670  0.166445  0.388542  1
  S  S63  1  0.250044  0.291743  0.388496  1
  S  S64  1  0.333295  0.416837  0.388570  1
  S  S65  1  0.416422  0.541740  0.388459  1
  S  S66  1  0.499744  0.666706  0.388116  1
  S  S67  1  0.583333  0.791670  0.388078  1
  S  S68  1  0.667069  0.916547  0.388658  1
  S  S69  1  0.249481  0.040975  0.389257  1
  S  S70  1  0.333282  0.166499  0.388593  1
  S  S71  1  0.416725  0.291619  0.388742  1
  S  S72  1  0.499994  0.416588  0.388573  1
  S  S73  1  0.583333  0.541576  0.388114  1
  S  S74  1  0.666922  0.666706  0.388116  1
  S  S75  1  0.750998  0.791623  0.388942  1
  S  S76  1  0.834484  0.916144  0.390235  1
  S  S77  1  0.416327  0.041417  0.388938  1
  S  S78  1  0.499965  0.166612  0.388849  1
  S  S79  1  0.583333  0.291586  0.388777  1
  S  S80  1  0.666673  0.416587  0.388573  1
  S  S81  1  0.750245  0.541740  0.388459  1
  S  S82  1  0.834036  0.666968  0.389401  1
  S  S83  1  0.919997  0.791877  0.391790  1
  S  S84  1  0.001455  0.914111  0.391825  1
  S  S85  1  0.583333  0.041615  0.388672  1
  S  S86  1  0.666702  0.166612  0.388849  1
  S  S87  1  0.749942  0.291619  0.388742  1
  S  S88  1  0.833372  0.416837  0.388570  1
  S  S89  1  0.917082  0.542434  0.389299  1
  S  S90  1  0.001860  0.669066  0.391856  1
  S  S91  1  0.750340  0.041417  0.388938  1
  S  S92  1  0.833385  0.166499  0.388593  1
  S  S93  1  0.916622  0.291743  0.388496  1
  S  S94  1  0.000053  0.417159  0.388853  1
  S  S95  1  0.917186  0.040975  0.389257  1
  S  S96  1  -0.000004  0.166445  0.388543  1
  S  S97  1  0.083333  0.791686  0.615976  1
  S  S98  1  0.166764  0.917180  0.614140  1
  S  S99  1  0.083333  0.541308  0.611346  1
  S  S100  1  0.167168  0.666385  0.614191  1
  S  S101  1  0.250629  0.791464  0.614087  1
  S  S102  1  0.333802  0.916814  0.611203  1
  S  S103  1  0.083333  0.291652  0.609791  1
  S  S104  1  0.166695  0.416605  0.610151  1
  S  S105  1  0.250250  0.541750  0.610609  1
  S  S106  1  0.333592  0.666613  0.610486  1
  S  S107  1  0.416884  0.791440  0.610204  1
  S  S108  1  0.500154  0.916522  0.609957  1
  S  S109  1  0.083333  0.041826  0.610616  1
  S  S110  1  0.166679  0.166708  0.609870  1
  S  S111  1  0.249957  0.291699  0.609818  1
  S  S112  1  0.333323  0.416741  0.610037  1
  S  S113  1  0.416733  0.541719  0.609832  1
  S  S114  1  0.500129  0.666689  0.609462  1
  S  S115  1  0.583333  0.791541  0.609485  1
  S  S116  1  0.666513  0.916523  0.609957  1
  S  S117  1  0.249873  0.041798  0.610541  1
  S  S118  1  0.333251  0.166651  0.610082  1
  S  S119  1  0.416567  0.291682  0.610086  1
  S  S120  1  0.499988  0.416785  0.609946  1
  S  S121  1  0.583333  0.541788  0.609592  1
  S  S122  1  0.666537  0.666689  0.609462  1
  S  S123  1  0.749783  0.791440  0.610204  1
  S  S124  1  0.832864  0.916814  0.611203  1
  S  S125  1  0.416751  0.041629  0.610247  1
  S  S126  1  0.499941  0.166586  0.610211  1
  S  S127  1  0.583333  0.291701  0.610343  1
  S  S128  1  0.666679  0.416785  0.609946  1
  S  S129  1  0.749934  0.541719  0.609832  1
  S  S130  1  0.833075  0.666612  0.610486  1
  S  S131  1  0.916037  0.791463  0.614087  1
  S  S132  1  -0.000098  0.917180  0.614140  1
  S  S133  1  0.583333  0.041548  0.610144  1
  S  S134  1  0.666726  0.166586  0.610211  1
  S  S135  1  0.750099  0.291682  0.610086  1
  S  S136  1  0.833343  0.416741  0.610037  1
  S  S137  1  0.916416  0.541750  0.610608  1
  S  S138  1  -0.000501  0.666385  0.614191  1
  S  S139  1  0.749916  0.041630  0.610246  1
  S  S140  1  0.833416  0.166651  0.610082  1
  S  S141  1  0.916710  0.291699  0.609818  1
  S  S142  1  -0.000028  0.416605  0.610151  1
  S  S143  1  0.916793  0.041798  0.610541  1
  S  S144  1  -0.000012  0.166708  0.609870  1
