# 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  0.083077  0.250289  0.083302  1
  Si  Si2  1  0.254814  0.250117  0.083478  1
  Si  Si3  1  0.250006  0.249857  0.417323  1
  Si  Si4  1  0.249703  0.250611  0.749806  1
  Si  Si5  1  0.249673  0.583877  0.083071  1
  Si  Si6  1  0.249807  0.583860  0.417039  1
  Si  Si7  1  0.249759  0.583631  0.750134  1
  Si  Si8  1  0.250001  0.916361  0.083843  1
  Si  Si9  1  0.249731  0.916818  0.416959  1
  Si  Si10  1  0.249765  0.916554  0.749741  1
  Si  Si11  1  0.583278  0.250206  0.083574  1
  Si  Si12  1  0.583426  0.250240  0.417033  1
  Si  Si13  1  0.583331  0.250261  0.750245  1
  Si  Si14  1  0.583392  0.583540  0.083601  1
  Si  Si15  1  0.583053  0.583552  0.416859  1
  Si  Si16  1  0.583042  0.583550  0.750229  1
  Si  Si17  1  0.583341  0.916749  0.083610  1
  Si  Si18  1  0.583123  0.916926  0.416872  1
  Si  Si19  1  0.583106  0.916936  0.750250  1
  Si  Si20  1  0.914784  0.251213  0.082457  1
  Si  Si21  1  0.916444  0.250489  0.417347  1
  Si  Si22  1  0.916820  0.249792  0.749898  1
  Si  Si23  1  0.916733  0.583737  0.083838  1
  Si  Si24  1  0.916466  0.583600  0.416912  1
  Si  Si25  1  0.916396  0.584138  0.749498  1
  Si  Si26  1  0.916448  0.916275  0.083144  1
  Si  Si27  1  0.916411  0.916916  0.416788  1
  Si  Si28  1  0.916491  0.916906  0.750224  1
  Si  Si29  1  0.998951  0.999517  0.999256  1
  Si  Si30  1  0.000633  0.999920  0.333767  1
  Si  Si31  1  0.999601  0.000211  0.666658  1
  Si  Si32  1  0.994500  0.338893  0.994716  1
  Si  Si33  1  0.998977  0.334371  0.334126  1
  Si  Si34  1  0.999879  0.333469  0.666895  1
  Si  Si35  1  0.999865  0.666775  0.000255  1
  Si  Si36  1  0.999636  0.667029  0.333517  1
  Si  Si37  1  0.999954  0.667252  0.666430  1
  Si  Si38  1  0.333415  0.999908  0.001082  1
  Si  Si39  1  0.333294  0.000067  0.333746  1
  Si  Si40  1  0.332960  0.000337  0.666722  1
  Si  Si41  1  0.333827  0.334420  0.999242  1
  Si  Si42  1  0.333420  0.332599  0.333769  1
  Si  Si43  1  0.333142  0.333737  0.666663  1
  Si  Si44  1  0.333174  0.667087  0.000071  1
  Si  Si45  1  0.332988  0.666947  0.333331  1
  Si  Si46  1  0.332972  0.666937  0.666812  1
  Si  Si47  1  0.666259  0.000199  0.000056  1
  Si  Si48  1  0.666378  0.000304  0.333338  1
  Si  Si49  1  0.666389  0.000350  0.666852  1
  Si  Si50  1  0.666607  0.333439  0.000272  1
  Si  Si51  1  0.666337  0.333724  0.333520  1
  Si  Si52  1  0.666058  0.333339  0.666407  1
  Si  Si53  1  0.666085  0.667253  0.000379  1
  Si  Si54  1  0.666375  0.666923  0.333488  1
  Si  Si55  1  0.666446  0.666883  0.666947  1
  Si  Si56  1  0.250247  0.083106  0.250598  1
  Si  Si57  1  0.249692  0.083615  0.583566  1
  Si  Si58  1  0.251949  0.081366  0.913587  1
  Si  Si59  1  0.251928  0.419979  0.252221  1
  Si  Si60  1  0.249708  0.416941  0.583303  1
  Si  Si61  1  0.250216  0.417187  0.916548  1
  Si  Si62  1  0.249675  0.750154  0.250146  1
  Si  Si63  1  0.249695  0.750229  0.583472  1
  Si  Si64  1  0.249723  0.750385  0.916809  1
  Si  Si65  1  0.583235  0.083665  0.250144  1
  Si  Si66  1  0.583075  0.083598  0.583508  1
  Si  Si67  1  0.582910  0.083596  0.916797  1
  Si  Si68  1  0.582933  0.416927  0.250140  1
  Si  Si69  1  0.582818  0.416959  0.583221  1
  Si  Si70  1  0.583346  0.416885  0.916915  1
  Si  Si71  1  0.583052  0.750241  0.250242  1
  Si  Si72  1  0.583046  0.750277  0.583541  1
  Si  Si73  1  0.582831  0.750515  0.916857  1
  Si  Si74  1  0.913327  0.081434  0.252178  1
  Si  Si75  1  0.916374  0.083607  0.583285  1
  Si  Si76  1  0.916225  0.083148  0.916548  1
  Si  Si77  1  0.916246  0.417164  0.250571  1
  Si  Si78  1  0.916450  0.416868  0.583661  1
  Si  Si79  1  0.912468  0.420826  0.912798  1
  Si  Si80  1  0.916408  0.750400  0.250130  1
  Si  Si81  1  0.916353  0.750508  0.583244  1
  Si  Si82  1  0.916394  0.749997  0.916884  1
  Si  Si83  1  0.998195  0.161930  0.171657  1
  Si  Si84  1  0.999949  0.166900  0.500149  1
  Si  Si85  1  0.999561  0.166379  0.833873  1
  Si  Si86  1  0.999535  0.499796  0.167256  1
  Si  Si87  1  0.999755  0.500396  0.500505  1
  Si  Si88  1  0.000985  0.501324  0.832297  1
  Si  Si89  1  0.999928  0.833543  0.166813  1
  Si  Si90  1  0.999990  0.833639  0.500053  1
  Si  Si91  1  0.999697  0.833172  0.833357  1
  Si  Si92  1  0.333951  0.165874  0.167818  1
  Si  Si93  1  0.333506  0.166871  0.500634  1
  Si  Si94  1  0.334069  0.168123  0.832564  1
  Si  Si95  1  0.334031  0.501061  0.165519  1
  Si  Si96  1  0.333017  0.500130  0.500093  1
  Si  Si97  1  0.333279  0.500427  0.833381  1
  Si  Si98  1  0.333471  0.833159  0.166953  1
  Si  Si99  1  0.333037  0.833538  0.500214  1
  Si  Si100  1  0.332999  0.833598  0.833572  1
  Si  Si101  1  0.666633  0.166936  0.166777  1
  Si  Si102  1  0.666517  0.166974  0.500425  1
  Si  Si103  1  0.666446  0.166817  0.833544  1
  Si  Si104  1  0.666507  0.500179  0.166974  1
  Si  Si105  1  0.666436  0.500155  0.500154  1
  Si  Si106  1  0.666450  0.500066  0.833569  1
  Si  Si107  1  0.666446  0.833228  0.166735  1
  Si  Si108  1  0.666502  0.833601  0.500226  1
  Si  Si109  1  0.666466  0.833628  0.833692  1
  Si  Si110  1  0.083223  0.250118  0.255063  1
  Si  Si111  1  0.083131  0.250197  0.583614  1
  Si  Si112  1  0.082203  0.251220  0.915010  1
  Si  Si113  1  0.082741  0.583856  0.250035  1
  Si  Si114  1  0.083119  0.583539  0.583679  1
  Si  Si115  1  0.083430  0.583749  0.917107  1
  Si  Si116  1  0.083428  0.916377  0.250400  1
  Si  Si117  1  0.083054  0.916706  0.583753  1
  Si  Si118  1  0.082825  0.916276  0.916782  1
  Si  Si119  1  0.416991  0.249862  0.250376  1
  Si  Si120  1  0.416644  0.250275  0.583763  1
  Si  Si121  1  0.417053  0.250510  0.916787  1
  Si  Si122  1  0.416700  0.583868  0.250129  1
  Si  Si123  1  0.416351  0.583522  0.583552  1
  Si  Si124  1  0.416497  0.583564  0.916983  1
  Si  Si125  1  0.416526  0.916843  0.250243  1
  Si  Si126  1  0.416422  0.916881  0.583558  1
  Si  Si127  1  0.416379  0.916927  0.916866  1
  Si  Si128  1  0.749521  0.250634  0.250037  1
  Si  Si129  1  0.749803  0.250191  0.583672  1
  Si  Si130  1  0.749615  0.249846  0.917127  1
  Si  Si131  1  0.749733  0.583623  0.250286  1
  Si  Si132  1  0.749717  0.583596  0.583520  1
  Si  Si133  1  0.749139  0.584163  0.916736  1
  Si  Si134  1  0.749448  0.916592  0.250138  1
  Si  Si135  1  0.749780  0.916961  0.583579  1
  Si  Si136  1  0.749791  0.916881  0.916977  1
  Si  Si137  1  0.167467  0.999375  0.167850  1
  Si  Si138  1  0.166432  0.999843  0.500599  1
  Si  Si139  1  0.165218  0.999237  0.832543  1
  Si  Si140  1  0.171436  0.335171  0.171690  1
  Si  Si141  1  0.166436  0.333366  0.500158  1
  Si  Si142  1  0.167001  0.333863  0.833850  1
  Si  Si143  1  0.166416  0.666759  0.166770  1
  Si  Si144  1  0.166316  0.666809  0.500398  1
  Si  Si145  1  0.166484  0.666892  0.833526  1
  Si  Si146  1  0.500198  0.999901  0.166945  1
  Si  Si147  1  0.499780  0.000266  0.500225  1
  Si  Si148  1  0.499675  0.000326  0.833564  1
  Si  Si149  1  0.499816  0.333397  0.166811  1
  Si  Si150  1  0.499697  0.333320  0.500030  1
  Si  Si151  1  0.500167  0.333618  0.833365  1
  Si  Si152  1  0.500086  0.666842  0.166721  1
  Si  Si153  1  0.499718  0.666817  0.500223  1
  Si  Si154  1  0.499727  0.666879  0.833679  1
  Si  Si155  1  0.832250  0.999285  0.165529  1
  Si  Si156  1  0.833164  0.000287  0.500106  1
  Si  Si157  1  0.832953  0.000097  0.833393  1
  Si  Si158  1  0.833612  0.333841  0.167288  1
  Si  Si159  1  0.832938  0.333564  0.500487  1
  Si  Si160  1  0.831988  0.332298  0.832274  1
  Si  Si161  1  0.833146  0.666851  0.166949  1
  Si  Si162  1  0.833159  0.666890  0.500165  1
  Si  Si163  1  0.833219  0.666857  0.833566  1
  Si  Si164  1  0.083253  0.078539  0.083504  1
  Si  Si165  1  0.083425  0.083319  0.417293  1
  Si  Si166  1  0.082743  0.083633  0.749804  1
  Si  Si167  1  0.082170  0.418599  0.082463  1
  Si  Si168  1  0.082837  0.416882  0.417378  1
  Si  Si169  1  0.083534  0.416562  0.749890  1
  Si  Si170  1  0.083118  0.750099  0.083561  1
  Si  Si171  1  0.083085  0.749954  0.417032  1
  Si  Si172  1  0.083044  0.750006  0.750225  1
  Si  Si173  1  0.416968  0.083339  0.083825  1
  Si  Si174  1  0.416553  0.083614  0.416969  1
  Si  Si175  1  0.416711  0.083569  0.749741  1
  Si  Si176  1  0.417078  0.416883  0.083148  1
  Si  Si177  1  0.416379  0.416862  0.416773  1
  Si  Si178  1  0.416451  0.416846  0.750232  1
  Si  Si179  1  0.416622  0.750018  0.083612  1
  Si  Si180  1  0.416372  0.750181  0.416867  1
  Si  Si181  1  0.416394  0.750207  0.750226  1
  Si  Si182  1  0.749488  0.083674  0.083065  1
  Si  Si183  1  0.749456  0.083500  0.417038  1
  Si  Si184  1  0.749720  0.083578  0.750141  1
  Si  Si185  1  0.749621  0.416591  0.083869  1
  Si  Si186  1  0.749776  0.416899  0.416900  1
  Si  Si187  1  0.749163  0.416889  0.749486  1
  Si  Si188  1  0.749773  0.749972  0.083594  1
  Si  Si189  1  0.749741  0.750244  0.416863  1
  Si  Si190  1  0.749766  0.750290  0.750238  1
  Si  Si191  1  0.171435  0.161918  0.998433  1
  Si  Si192  1  0.167462  0.165854  0.334296  1
  Si  Si193  1  0.166400  0.166940  0.666940  1
  Si  Si194  1  0.166915  0.499828  0.999841  1
  Si  Si195  1  0.165232  0.501055  0.334359  1
  Si  Si196  1  0.166528  0.500222  0.666796  1
  Si  Si197  1  0.166416  0.833525  0.000332  1
  Si  Si198  1  0.166446  0.833130  0.333916  1
  Si  Si199  1  0.166217  0.833225  0.666852  1
  Si  Si200  1  0.499819  0.166933  0.000339  1
  Si  Si201  1  0.500252  0.166876  0.333915  1
  Si  Si202  1  0.500089  0.167095  0.666885  1
  Si  Si203  1  0.500220  0.500429  0.000193  1
  Si  Si204  1  0.499712  0.500150  0.333412  1
  Si  Si205  1  0.499714  0.500101  0.666879  1
  Si  Si206  1  0.499660  0.833701  0.000486  1
  Si  Si207  1  0.499770  0.833534  0.333543  1
  Si  Si208  1  0.499753  0.833576  0.666971  1
  Si  Si209  1  0.833576  0.166408  0.999860  1
  Si  Si210  1  0.832259  0.168086  0.334354  1
  Si  Si211  1  0.833137  0.166803  0.666807  1
  Si  Si212  1  0.831949  0.501371  0.001304  1
  Si  Si213  1  0.833017  0.500364  0.333679  1
  Si  Si214  1  0.833188  0.500111  0.666779  1
  Si  Si215  1  0.832894  0.833144  0.000189  1
  Si  Si216  1  0.833154  0.833571  0.333417  1
  Si  Si217  1  0.833224  0.833621  0.666904  1