# generated using pymatgen
data_NbSi216
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.40618400
_cell_length_b   16.40618400
_cell_length_c   16.40618400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi216
_chemical_formula_sum   'Nb1 Si216'
_cell_volume   4415.93562766
_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
  Nb  Nb1  1  0.083335  0.249996  0.083344  1
  Si  Si2  1  0.254735  0.250044  0.083419  1
  Si  Si3  1  0.250199  0.250004  0.417597  1
  Si  Si4  1  0.250139  0.249986  0.749118  1
  Si  Si5  1  0.250095  0.584305  0.083345  1
  Si  Si6  1  0.250421  0.583838  0.417197  1
  Si  Si7  1  0.250067  0.583406  0.749836  1
  Si  Si8  1  0.250179  0.915637  0.083302  1
  Si  Si9  1  0.250050  0.916561  0.416881  1
  Si  Si10  1  0.250469  0.916180  0.749596  1
  Si  Si11  1  0.583306  0.249908  0.083319  1
  Si  Si12  1  0.583455  0.250059  0.416765  1
  Si  Si13  1  0.583198  0.250040  0.749975  1
  Si  Si14  1  0.583477  0.583423  0.083373  1
  Si  Si15  1  0.583439  0.583575  0.416709  1
  Si  Si16  1  0.583170  0.583497  0.749848  1
  Si  Si17  1  0.583407  0.916649  0.083498  1
  Si  Si18  1  0.583283  0.916464  0.416842  1
  Si  Si19  1  0.583303  0.916474  0.749766  1
  Si  Si20  1  0.912024  0.249963  0.083312  1
  Si  Si21  1  0.916514  0.249968  0.417633  1
  Si  Si22  1  0.916532  0.250030  0.749075  1
  Si  Si23  1  0.916511  0.584277  0.083299  1
  Si  Si24  1  0.916593  0.583498  0.416751  1
  Si  Si25  1  0.916147  0.583823  0.749456  1
  Si  Si26  1  0.916526  0.915749  0.083295  1
  Si  Si27  1  0.916344  0.916197  0.417252  1
  Si  Si28  1  0.916443  0.916569  0.749878  1
  Si  Si29  1  0.998964  0.999322  0.998934  1
  Si  Si30  1  0.001635  0.998904  0.334479  1
  Si  Si31  1  0.999802  0.999662  0.666521  1
  Si  Si32  1  0.995810  0.337493  0.995768  1
  Si  Si33  1  0.998962  0.334329  0.334036  1
  Si  Si34  1  0.999980  0.333330  0.666358  1
  Si  Si35  1  0.999948  0.666922  0.999936  1
  Si  Si36  1  0.999831  0.666965  0.333649  1
  Si  Si37  1  0.000331  0.666838  0.666526  1
  Si  Si38  1  0.334505  0.998843  0.001608  1
  Si  Si39  1  0.333974  0.999284  0.334019  1
  Si  Si40  1  0.333345  0.000005  0.666631  1
  Si  Si41  1  0.334054  0.334404  0.999047  1
  Si  Si42  1  0.334476  0.331811  0.334435  1
  Si  Si43  1  0.333669  0.333476  0.666392  1
  Si  Si44  1  0.333704  0.666902  0.999805  1
  Si  Si45  1  0.333311  0.666775  0.333361  1
  Si  Si46  1  0.333352  0.666637  0.666621  1
  Si  Si47  1  0.666421  0.999695  0.999854  1
  Si  Si48  1  0.666589  0.999955  0.333430  1
  Si  Si49  1  0.666547  0.999953  0.666600  1
  Si  Si50  1  0.666337  0.333302  0.000017  1
  Si  Si51  1  0.666485  0.333612  0.333670  1
  Si  Si52  1  0.666417  0.332949  0.666516  1
  Si  Si53  1  0.666568  0.666883  0.000386  1
  Si  Si54  1  0.666744  0.666795  0.333357  1
  Si  Si55  1  0.666588  0.666667  0.666629  1
  Si  Si56  1  0.250775  0.082580  0.250731  1
  Si  Si57  1  0.250224  0.083236  0.583383  1
  Si  Si58  1  0.253778  0.079598  0.913012  1
  Si  Si59  1  0.253722  0.420436  0.253733  1
  Si  Si60  1  0.250223  0.416826  0.583335  1
  Si  Si61  1  0.250721  0.417390  0.915974  1
  Si  Si62  1  0.250166  0.750019  0.250134  1
  Si  Si63  1  0.250267  0.749980  0.583446  1
  Si  Si64  1  0.250212  0.749948  0.916471  1
  Si  Si65  1  0.583341  0.083156  0.250260  1
  Si  Si66  1  0.583325  0.083019  0.583270  1
  Si  Si67  1  0.583388  0.083148  0.916498  1
  Si  Si68  1  0.583422  0.416888  0.250146  1
  Si  Si69  1  0.583298  0.416981  0.583310  1
  Si  Si70  1  0.583260  0.416841  0.916490  1
  Si  Si71  1  0.583411  0.750022  0.250313  1
  Si  Si72  1  0.583308  0.750079  0.583205  1
  Si  Si73  1  0.583356  0.750013  0.916365  1
  Si  Si74  1  0.912979  0.079587  0.253743  1
  Si  Si75  1  0.916597  0.083229  0.583470  1
  Si  Si76  1  0.915893  0.082601  0.915892  1
  Si  Si77  1  0.915935  0.417348  0.250689  1
  Si  Si78  1  0.916446  0.416842  0.583257  1
  Si  Si79  1  0.912920  0.420407  0.912925  1
  Si  Si80  1  0.916610  0.750117  0.250172  1
  Si  Si81  1  0.916394  0.749997  0.583273  1
  Si  Si82  1  0.916417  0.750012  0.916432  1
  Si  Si83  1  0.995865  0.162411  0.170853  1
  Si  Si84  1  0.000069  0.166755  0.500325  1
  Si  Si85  1  0.998965  0.165663  0.832650  1
  Si  Si86  1  0.998943  0.500681  0.167649  1
  Si  Si87  1  0.999775  0.500334  0.500209  1
  Si  Si88  1  0.001519  0.501127  0.832177  1
  Si  Si89  1  0.000085  0.833115  0.166560  1
  Si  Si90  1  0.000526  0.833151  0.500195  1
  Si  Si91  1  0.999699  0.833139  0.833009  1
  Si  Si92  1  0.334097  0.165657  0.167746  1
  Si  Si93  1  0.333733  0.166422  0.500225  1
  Si  Si94  1  0.334455  0.168242  0.832271  1
  Si  Si95  1  0.334435  0.501173  0.165099  1
  Si  Si96  1  0.333389  0.500044  0.500090  1
  Si  Si97  1  0.333952  0.500669  0.832702  1
  Si  Si98  1  0.333738  0.833011  0.166851  1
  Si  Si99  1  0.333261  0.833294  0.500100  1
  Si  Si100  1  0.333412  0.833213  0.833327  1
  Si  Si101  1  0.666372  0.166669  0.166672  1
  Si  Si102  1  0.666570  0.167046  0.500192  1
  Si  Si103  1  0.666376  0.166519  0.832992  1
  Si  Si104  1  0.666556  0.500375  0.166912  1
  Si  Si105  1  0.666557  0.500063  0.499987  1
  Si  Si106  1  0.666493  0.500033  0.833281  1
  Si  Si107  1  0.666630  0.833164  0.166324  1
  Si  Si108  1  0.666823  0.833401  0.499983  1
  Si  Si109  1  0.666559  0.833299  0.833225  1
  Si  Si110  1  0.083338  0.249963  0.254708  1
  Si  Si111  1  0.083411  0.250119  0.583331  1
  Si  Si112  1  0.083366  0.249969  0.912008  1
  Si  Si113  1  0.083306  0.584279  0.250089  1
  Si  Si114  1  0.083255  0.583341  0.583411  1
  Si  Si115  1  0.083300  0.584248  0.916502  1
  Si  Si116  1  0.083371  0.915750  0.250114  1
  Si  Si117  1  0.083402  0.916601  0.583484  1
  Si  Si118  1  0.083329  0.915733  0.916517  1
  Si  Si119  1  0.417680  0.250051  0.250171  1
  Si  Si120  1  0.416800  0.249933  0.583329  1
  Si  Si121  1  0.417578  0.249979  0.916616  1
  Si  Si122  1  0.417160  0.583865  0.250454  1
  Si  Si123  1  0.416858  0.583474  0.583399  1
  Si  Si124  1  0.416817  0.583439  0.916586  1
  Si  Si125  1  0.416789  0.916440  0.250188  1
  Si  Si126  1  0.416706  0.916560  0.583217  1
  Si  Si127  1  0.417236  0.916141  0.916259  1
  Si  Si128  1  0.749049  0.249987  0.250130  1
  Si  Si129  1  0.749920  0.249975  0.583457  1
  Si  Si130  1  0.749052  0.250048  0.916518  1
  Si  Si131  1  0.749993  0.583543  0.250139  1
  Si  Si132  1  0.749768  0.583487  0.583221  1
  Si  Si133  1  0.749454  0.583833  0.916182  1
  Si  Si134  1  0.749563  0.916196  0.250503  1
  Si  Si135  1  0.749927  0.916613  0.583450  1
  Si  Si136  1  0.749758  0.916546  0.916533  1
  Si  Si137  1  0.167764  0.999273  0.167652  1
  Si  Si138  1  0.166888  0.999720  0.500363  1
  Si  Si139  1  0.165124  0.998924  0.832281  1
  Si  Si140  1  0.170846  0.337541  0.170925  1
  Si  Si141  1  0.166716  0.333347  0.500226  1
  Si  Si142  1  0.167678  0.334365  0.832659  1
  Si  Si143  1  0.166581  0.666985  0.166600  1
  Si  Si144  1  0.166279  0.666784  0.500269  1
  Si  Si145  1  0.166866  0.666894  0.832983  1
  Si  Si146  1  0.500241  0.999639  0.167024  1
  Si  Si147  1  0.500029  0.999934  0.500021  1
  Si  Si148  1  0.500133  0.999960  0.833317  1
  Si  Si149  1  0.500332  0.333323  0.166644  1
  Si  Si150  1  0.500169  0.332943  0.500153  1
  Si  Si151  1  0.500125  0.333581  0.833025  1
  Si  Si152  1  0.500252  0.666815  0.166327  1
  Si  Si153  1  0.499959  0.666666  0.499914  1
  Si  Si154  1  0.500012  0.666716  0.833340  1
  Si  Si155  1  0.832240  0.998889  0.165101  1
  Si  Si156  1  0.833440  0.000048  0.500179  1
  Si  Si157  1  0.832555  0.999365  0.832680  1
  Si  Si158  1  0.832633  0.334308  0.167644  1
  Si  Si159  1  0.832940  0.333511  0.500259  1
  Si  Si160  1  0.832185  0.331804  0.832189  1
  Si  Si161  1  0.833118  0.666982  0.166913  1
  Si  Si162  1  0.833332  0.666656  0.500051  1
  Si  Si163  1  0.833219  0.666780  0.833228  1
  Si  Si164  1  0.083365  0.078620  0.083316  1
  Si  Si165  1  0.083360  0.083221  0.417675  1
  Si  Si166  1  0.083372  0.083230  0.749104  1
  Si  Si167  1  0.083315  0.421326  0.083312  1
  Si  Si168  1  0.083348  0.416794  0.417579  1
  Si  Si169  1  0.083276  0.416762  0.749074  1
  Si  Si170  1  0.083279  0.749993  0.083191  1
  Si  Si171  1  0.083461  0.749943  0.416738  1
  Si  Si172  1  0.083216  0.749998  0.750027  1
  Si  Si173  1  0.417645  0.083148  0.083403  1
  Si  Si174  1  0.416835  0.083177  0.416750  1
  Si  Si175  1  0.417181  0.082899  0.749559  1
  Si  Si176  1  0.417643  0.416851  0.083396  1
  Si  Si177  1  0.417200  0.417140  0.417154  1
  Si  Si178  1  0.416700  0.416799  0.749849  1
  Si  Si179  1  0.416868  0.749956  0.083322  1
  Si  Si180  1  0.416700  0.750103  0.416859  1
  Si  Si181  1  0.416783  0.749853  0.749837  1
  Si  Si182  1  0.749090  0.083228  0.083373  1
  Si  Si183  1  0.749569  0.082882  0.417195  1
  Si  Si184  1  0.749745  0.083218  0.749864  1
  Si  Si185  1  0.749062  0.416771  0.083293  1
  Si  Si186  1  0.749900  0.416850  0.416812  1
  Si  Si187  1  0.749435  0.417129  0.749463  1
  Si  Si188  1  0.750081  0.750030  0.083323  1
  Si  Si189  1  0.750002  0.749951  0.416838  1
  Si  Si190  1  0.749794  0.750095  0.749761  1
  Si  Si191  1  0.170966  0.162489  0.995892  1
  Si  Si192  1  0.167738  0.165619  0.334045  1
  Si  Si193  1  0.166650  0.166743  0.666414  1
  Si  Si194  1  0.167662  0.500703  0.998978  1
  Si  Si195  1  0.165073  0.501156  0.334435  1
  Si  Si196  1  0.166849  0.500246  0.666416  1
  Si  Si197  1  0.166661  0.833035  0.999954  1
  Si  Si198  1  0.166910  0.833102  0.333664  1
  Si  Si199  1  0.166288  0.833139  0.666656  1
  Si  Si200  1  0.500261  0.166617  0.000024  1
  Si  Si201  1  0.500312  0.166502  0.333726  1
  Si  Si202  1  0.500184  0.166989  0.666506  1
  Si  Si203  1  0.500305  0.500367  0.999850  1
  Si  Si204  1  0.500134  0.500058  0.333327  1
  Si  Si205  1  0.500016  0.500005  0.666626  1
  Si  Si206  1  0.500282  0.833206  0.000446  1
  Si  Si207  1  0.500052  0.833218  0.333418  1
  Si  Si208  1  0.499859  0.833333  0.666593  1
  Si  Si209  1  0.832629  0.165650  0.998948  1
  Si  Si210  1  0.832236  0.168223  0.334432  1
  Si  Si211  1  0.832991  0.166430  0.666509  1
  Si  Si212  1  0.832181  0.501123  0.001535  1
  Si  Si213  1  0.832744  0.500661  0.333974  1
  Si  Si214  1  0.833235  0.500030  0.666497  1
  Si  Si215  1  0.832988  0.833136  0.999709  1
  Si  Si216  1  0.833418  0.833305  0.333413  1
  Si  Si217  1  0.833317  0.833278  0.666575  1