# 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  0.083332  0.791731  0.384609  1
  W  W2  1  0.001002  0.750498  0.506402  1
  W  W3  1  0.083334  0.874027  0.506495  1
  W  W4  1  0.000019  0.500326  0.500309  1
  W  W5  1  0.083333  0.626029  0.503182  1
  W  W6  1  0.165665  0.750498  0.506402  1
  W  W7  1  0.248978  0.874484  0.503098  1
  W  W8  1  0.000033  0.249937  0.499114  1
  W  W9  1  0.083333  0.375145  0.499436  1
  W  W10  1  0.166647  0.500326  0.500308  1
  W  W11  1  0.249474  0.625510  0.501017  1
  W  W12  1  0.332605  0.750157  0.500883  1
  W  W13  1  0.416400  0.874818  0.500103  1
  W  W14  1  0.000241  -0.000629  0.501281  1
  W  W15  1  0.083333  0.124789  0.499790  1
  W  W16  1  0.166634  0.249937  0.499114  1
  W  W17  1  0.249888  0.375102  0.499014  1
  W  W18  1  0.333092  0.500272  0.499125  1
  W  W19  1  0.416464  0.625144  0.499248  1
  W  W20  1  0.499763  0.750046  0.499112  1
  W  W21  1  0.583334  0.874927  0.499233  1
  W  W22  1  0.166426  -0.000629  0.501281  1
  W  W23  1  0.249833  0.124714  0.499472  1
  W  W24  1  0.333223  0.249952  0.498659  1
  W  W25  1  0.416559  0.375093  0.498340  1
  W  W26  1  0.499911  0.500135  0.498387  1
  W  W27  1  0.583333  0.625138  0.498622  1
  W  W28  1  0.666903  0.750046  0.499112  1
  W  W29  1  0.750267  0.874818  0.500103  1
  W  W30  1  0.333012  -0.000208  0.500283  1
  W  W31  1  0.416552  0.124856  0.498944  1
  W  W32  1  0.499941  0.249980  0.498233  1
  W  W33  1  0.583334  0.375066  0.498047  1
  W  W34  1  0.666756  0.500135  0.498388  1
  W  W35  1  0.750203  0.625144  0.499248  1
  W  W36  1  0.834061  0.750157  0.500884  1
  W  W37  1  0.917689  0.874484  0.503097  1
  W  W38  1  0.499879  -0.000157  0.499314  1
  W  W39  1  0.583333  0.124907  0.498661  1
  W  W40  1  0.666725  0.249980  0.498232  1
  W  W41  1  0.750107  0.375092  0.498340  1
  W  W42  1  0.833575  0.500272  0.499126  1
  W  W43  1  0.917192  0.625511  0.501017  1
  W  W44  1  0.666788  -0.000157  0.499314  1
  W  W45  1  0.750115  0.124855  0.498944  1
  W  W46  1  0.833443  0.249952  0.498659  1
  W  W47  1  0.916778  0.375102  0.499015  1
  W  W48  1  0.833655  -0.000208  0.500281  1
  W  W49  1  0.916835  0.124714  0.499472  1
  S  S50  1  0.164946  0.913908  0.392594  1
  S  S51  1  0.083333  0.543078  0.390793  1
  S  S52  1  0.164649  0.669345  0.392527  1
  S  S53  1  0.246279  0.791834  0.392456  1
  S  S54  1  0.331921  0.915954  0.390668  1
  S  S55  1  0.083333  0.291781  0.388532  1
  S  S56  1  0.166438  0.417240  0.388864  1
  S  S57  1  0.249313  0.542596  0.389351  1
  S  S58  1  0.332393  0.667131  0.389640  1
  S  S59  1  0.415544  0.791673  0.389202  1
  S  S60  1  0.499553  0.916414  0.388809  1
  S  S61  1  0.083333  0.040815  0.390054  1
  S  S62  1  0.166511  0.166306  0.388708  1
  S  S63  1  0.249751  0.291716  0.388180  1
  S  S64  1  0.332935  0.417005  0.388105  1
  S  S65  1  0.416225  0.541991  0.388157  1
  S  S66  1  0.499645  0.666853  0.388206  1
  S  S67  1  0.583334  0.791680  0.388404  1
  S  S68  1  0.667114  0.916414  0.388808  1
  S  S69  1  0.249334  0.040771  0.389548  1
  S  S70  1  0.332991  0.166304  0.388322  1
  S  S71  1  0.416412  0.291634  0.387683  1
  S  S72  1  0.499835  0.416838  0.387513  1
  S  S73  1  0.583333  0.541890  0.387740  1
  S  S74  1  0.667022  0.666853  0.388206  1
  S  S75  1  0.751123  0.791673  0.389203  1
  S  S76  1  0.834746  0.915954  0.390667  1
  S  S77  1  0.416148  0.041161  0.388811  1
  S  S78  1  0.499824  0.166373  0.387891  1
  S  S79  1  0.583334  0.291603  0.387420  1
  S  S80  1  0.666832  0.416838  0.387513  1
  S  S81  1  0.750441  0.541991  0.388157  1
  S  S82  1  0.834272  0.667131  0.389640  1
  S  S83  1  0.920387  0.791834  0.392456  1
  S  S84  1  0.001722  0.913908  0.392594  1
  S  S85  1  0.583333  0.041301  0.388437  1
  S  S86  1  0.666843  0.166374  0.387891  1
  S  S87  1  0.750254  0.291634  0.387684  1
  S  S88  1  0.833731  0.417005  0.388106  1
  S  S89  1  0.917354  0.542596  0.389351  1
  S  S90  1  0.002017  0.669345  0.392526  1
  S  S91  1  0.750519  0.041161  0.388811  1
  S  S92  1  0.833676  0.166303  0.388322  1
  S  S93  1  0.916916  0.291716  0.388180  1
  S  S94  1  0.000229  0.417240  0.388865  1
  S  S95  1  0.917333  0.040771  0.389549  1
  S  S96  1  0.000156  0.166307  0.388708  1
  S  S97  1  0.083333  0.791658  0.617455  1
  S  S98  1  0.166717  0.917225  0.615029  1
  S  S99  1  0.083333  0.541328  0.611769  1
  S  S100  1  0.167292  0.666380  0.614942  1
  S  S101  1  0.250652  0.791342  0.614835  1
  S  S102  1  0.333744  0.916769  0.611634  1
  S  S103  1  0.083333  0.291618  0.609883  1
  S  S104  1  0.166788  0.416532  0.610287  1
  S  S105  1  0.250250  0.541651  0.610831  1
  S  S106  1  0.333590  0.666587  0.610912  1
  S  S107  1  0.416854  0.791486  0.610660  1
  S  S108  1  0.500170  0.916600  0.610206  1
  S  S109  1  0.083334  0.041846  0.611349  1
  S  S110  1  0.166718  0.166729  0.610144  1
  S  S111  1  0.250096  0.291662  0.609598  1
  S  S112  1  0.333451  0.416677  0.609442  1
  S  S113  1  0.416778  0.541632  0.609590  1
  S  S114  1  0.500087  0.666654  0.609639  1
  S  S115  1  0.583333  0.791536  0.609732  1
  S  S116  1  0.666497  0.916600  0.610206  1
  S  S117  1  0.249975  0.041808  0.611018  1
  S  S118  1  0.333366  0.166735  0.609655  1
  S  S119  1  0.416725  0.291724  0.609036  1
  S  S120  1  0.500041  0.416670  0.608896  1
  S  S121  1  0.583333  0.541672  0.609109  1
  S  S122  1  0.666580  0.666654  0.609639  1
  S  S123  1  0.749813  0.791486  0.610659  1
  S  S124  1  0.832924  0.916769  0.611632  1
  S  S125  1  0.416786  0.041784  0.610183  1
  S  S126  1  0.500030  0.166774  0.609246  1
  S  S127  1  0.583333  0.291735  0.608812  1
  S  S128  1  0.666625  0.416670  0.608896  1
  S  S129  1  0.749889  0.541632  0.609590  1
  S  S130  1  0.833076  0.666587  0.610912  1
  S  S131  1  0.916015  0.791342  0.614835  1
  S  S132  1  -0.000050  0.917225  0.615028  1
  S  S133  1  0.583333  0.041736  0.609731  1
  S  S134  1  0.666636  0.166774  0.609247  1
  S  S135  1  0.749942  0.291723  0.609036  1
  S  S136  1  0.833215  0.416677  0.609442  1
  S  S137  1  0.916416  0.541651  0.610831  1
  S  S138  1  -0.000626  0.666380  0.614942  1
  S  S139  1  0.749881  0.041784  0.610183  1
  S  S140  1  0.833301  0.166734  0.609655  1
  S  S141  1  0.916571  0.291662  0.609597  1
  S  S142  1  -0.000122  0.416532  0.610288  1
  S  S143  1  0.916692  0.041807  0.611017  1
  S  S144  1  -0.000051  0.166729  0.610143  1
