# 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  0.791660  0.384360  1
  W  W2  1  0.000507  0.750255  0.505733  1
  W  W3  1  0.083333  0.874514  0.505723  1
  W  W4  1  -0.000076  0.500325  0.500200  1
  W  W5  1  0.083333  0.625774  0.502751  1
  W  W6  1  0.166160  0.750255  0.505734  1
  W  W7  1  0.249232  0.874625  0.502544  1
  W  W8  1  0.000060  0.250021  0.499047  1
  W  W9  1  0.083333  0.375053  0.499335  1
  W  W10  1  0.166742  0.500325  0.500199  1
  W  W11  1  0.249444  0.625541  0.500829  1
  W  W12  1  0.332566  0.750147  0.500584  1
  W  W13  1  0.416412  0.874792  0.499875  1
  W  W14  1  0.000265  -0.000648  0.500897  1
  W  W15  1  0.083333  0.124900  0.499528  1
  W  W16  1  0.166606  0.250021  0.499047  1
  W  W17  1  0.249962  0.375140  0.499166  1
  W  W18  1  0.333164  0.500093  0.499324  1
  W  W19  1  0.416565  0.625077  0.499223  1
  W  W20  1  0.499901  0.750026  0.498972  1
  W  W21  1  0.583333  0.874927  0.499021  1
  W  W22  1  0.166402  -0.000649  0.500896  1
  W  W23  1  0.249982  0.124863  0.499473  1
  W  W24  1  0.333233  0.249943  0.499071  1
  W  W25  1  0.416600  0.375067  0.498951  1
  W  W26  1  0.499968  0.500099  0.498823  1
  W  W27  1  0.583333  0.624969  0.498703  1
  W  W28  1  0.666765  0.750026  0.498972  1
  W  W29  1  0.750255  0.874792  0.499875  1
  W  W30  1  0.332995  -0.000098  0.500159  1
  W  W31  1  0.416519  0.124893  0.499323  1
  W  W32  1  0.500046  0.249986  0.499041  1
  W  W33  1  0.583333  0.374954  0.498874  1
  W  W34  1  0.666699  0.500099  0.498823  1
  W  W35  1  0.750101  0.625077  0.499223  1
  W  W36  1  0.834100  0.750147  0.500583  1
  W  W37  1  0.917434  0.874624  0.502544  1
  W  W38  1  0.500024  -0.000095  0.499349  1
  W  W39  1  0.583333  0.124929  0.499192  1
  W  W40  1  0.666621  0.249986  0.499041  1
  W  W41  1  0.750067  0.375067  0.498951  1
  W  W42  1  0.833503  0.500093  0.499324  1
  W  W43  1  0.917223  0.625541  0.500828  1
  W  W44  1  0.666643  -0.000095  0.499349  1
  W  W45  1  0.750149  0.124894  0.499323  1
  W  W46  1  0.833433  0.249942  0.499072  1
  W  W47  1  0.916705  0.375140  0.499166  1
  W  W48  1  0.833672  -0.000098  0.500160  1
  W  W49  1  0.916686  0.124862  0.499473  1
  S  S50  1  0.165212  0.914160  0.392026  1
  S  S51  1  0.083333  0.542788  0.390590  1
  S  S52  1  0.164783  0.668998  0.392089  1
  S  S53  1  0.246654  0.791885  0.391960  1
  S  S54  1  0.332193  0.916172  0.390374  1
  S  S55  1  0.083333  0.291792  0.388353  1
  S  S56  1  0.166548  0.417169  0.388896  1
  S  S57  1  0.249520  0.542477  0.389448  1
  S  S58  1  0.332581  0.666978  0.389559  1
  S  S59  1  0.415673  0.791617  0.389119  1
  S  S60  1  0.499602  0.916517  0.388718  1
  S  S61  1  0.083333  0.041013  0.389784  1
  S  S62  1  0.166630  0.166437  0.388639  1
  S  S63  1  0.249937  0.291753  0.388393  1
  S  S64  1  0.333186  0.416838  0.388392  1
  S  S65  1  0.416357  0.541799  0.388412  1
  S  S66  1  0.499766  0.666712  0.388211  1
  S  S67  1  0.583333  0.791669  0.388202  1
  S  S68  1  0.667065  0.916518  0.388718  1
  S  S69  1  0.249408  0.040977  0.389513  1
  S  S70  1  0.333199  0.166479  0.388539  1
  S  S71  1  0.416607  0.291613  0.388380  1
  S  S72  1  0.499937  0.416690  0.388223  1
  S  S73  1  0.583333  0.541656  0.388004  1
  S  S74  1  0.666901  0.666712  0.388211  1
  S  S75  1  0.750993  0.791617  0.389119  1
  S  S76  1  0.834474  0.916172  0.390375  1
  S  S77  1  0.416286  0.041354  0.388978  1
  S  S78  1  0.499883  0.166501  0.388541  1
  S  S79  1  0.583333  0.291584  0.388211  1
  S  S80  1  0.666730  0.416690  0.388223  1
  S  S81  1  0.750309  0.541799  0.388412  1
  S  S82  1  0.834086  0.666978  0.389558  1
  S  S83  1  0.920012  0.791886  0.391959  1
  S  S84  1  0.001454  0.914160  0.392026  1
  S  S85  1  0.583333  0.041554  0.388543  1
  S  S86  1  0.666784  0.166501  0.388541  1
  S  S87  1  0.750060  0.291612  0.388381  1
  S  S88  1  0.833480  0.416838  0.388392  1
  S  S89  1  0.917147  0.542477  0.389448  1
  S  S90  1  0.001883  0.668998  0.392089  1
  S  S91  1  0.750381  0.041354  0.388978  1
  S  S92  1  0.833469  0.166478  0.388539  1
  S  S93  1  0.916729  0.291753  0.388394  1
  S  S94  1  0.000119  0.417169  0.388896  1
  S  S95  1  0.917259  0.040976  0.389513  1
  S  S96  1  0.000037  0.166437  0.388639  1
  S  S97  1  0.083333  0.791678  0.616003  1
  S  S98  1  0.166814  0.917131  0.614330  1
  S  S99  1  0.083333  0.541225  0.611559  1
  S  S100  1  0.167130  0.666375  0.614394  1
  S  S101  1  0.250630  0.791488  0.614204  1
  S  S102  1  0.333800  0.916815  0.611353  1
  S  S103  1  0.083333  0.291623  0.609816  1
  S  S104  1  0.166692  0.416532  0.610194  1
  S  S105  1  0.250307  0.541690  0.610688  1
  S  S106  1  0.333619  0.666606  0.610621  1
  S  S107  1  0.416903  0.791429  0.610308  1
  S  S108  1  0.500162  0.916564  0.610007  1
  S  S109  1  0.083333  0.041884  0.610890  1
  S  S110  1  0.166679  0.166792  0.609948  1
  S  S111  1  0.249949  0.291699  0.609716  1
  S  S112  1  0.333383  0.416651  0.609838  1
  S  S113  1  0.416746  0.541663  0.609753  1
  S  S114  1  0.500150  0.666663  0.609563  1
  S  S115  1  0.583333  0.791578  0.609587  1
  S  S116  1  0.666505  0.916564  0.610007  1
  S  S117  1  0.249877  0.041864  0.610739  1
  S  S118  1  0.333304  0.166733  0.609999  1
  S  S119  1  0.416643  0.291685  0.609639  1
  S  S120  1  0.500023  0.416725  0.609518  1
  S  S121  1  0.583333  0.541705  0.609470  1
  S  S122  1  0.666517  0.666663  0.609563  1
  S  S123  1  0.749763  0.791428  0.610308  1
  S  S124  1  0.832867  0.916815  0.611353  1
  S  S125  1  0.416812  0.041668  0.610244  1
  S  S126  1  0.499974  0.166672  0.609832  1
  S  S127  1  0.583333  0.291709  0.609737  1
  S  S128  1  0.666643  0.416725  0.609518  1
  S  S129  1  0.749920  0.541663  0.609753  1
  S  S130  1  0.833048  0.666605  0.610621  1
  S  S131  1  0.916037  0.791486  0.614203  1
  S  S132  1  -0.000148  0.917131  0.614330  1
  S  S133  1  0.583333  0.041658  0.609997  1
  S  S134  1  0.666693  0.166672  0.609832  1
  S  S135  1  0.750024  0.291685  0.609639  1
  S  S136  1  0.833284  0.416651  0.609839  1
  S  S137  1  0.916360  0.541690  0.610688  1
  S  S138  1  -0.000463  0.666375  0.614394  1
  S  S139  1  0.749854  0.041668  0.610244  1
  S  S140  1  0.833363  0.166732  0.610001  1
  S  S141  1  0.916718  0.291699  0.609717  1
  S  S142  1  -0.000025  0.416531  0.610194  1
  S  S143  1  0.916790  0.041864  0.610741  1
  S  S144  1  -0.000012  0.166792  0.609948  1
