# generated using pymatgen
data_FeSi216
_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   FeSi216
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  0.041645  0.291687  0.125021  1
  Si  Si2  1  0.251409  0.249938  0.083271  1
  Si  Si3  1  0.249895  0.249670  0.416241  1
  Si  Si4  1  0.250361  0.249832  0.749455  1
  Si  Si5  1  0.249895  0.582908  0.083003  1
  Si  Si6  1  0.249789  0.583582  0.416915  1
  Si  Si7  1  0.249828  0.583169  0.750111  1
  Si  Si8  1  0.250361  0.916121  0.083165  1
  Si  Si9  1  0.249828  0.916778  0.416502  1
  Si  Si10  1  0.250044  0.916833  0.750166  1
  Si  Si11  1  0.583291  0.249872  0.083205  1
  Si  Si12  1  0.582945  0.250012  0.416832  1
  Si  Si13  1  0.583457  0.249828  0.749874  1
  Si  Si14  1  0.582945  0.583498  0.083346  1
  Si  Si15  1  0.583208  0.583333  0.416667  1
  Si  Si16  1  0.583393  0.583161  0.750109  1
  Si  Si17  1  0.583457  0.916539  0.083163  1
  Si  Si18  1  0.583393  0.916776  0.416495  1
  Si  Si19  1  0.583515  0.916626  0.749959  1
  Si  Si20  1  0.912821  0.249258  0.082592  1
  Si  Si21  1  0.916218  0.250325  0.417458  1
  Si  Si22  1  0.916698  0.250237  0.750280  1
  Si  Si23  1  0.916218  0.584125  0.083658  1
  Si  Si24  1  0.916642  0.583136  0.416464  1
  Si  Si25  1  0.916852  0.583230  0.750021  1
  Si  Si26  1  0.916698  0.916947  0.083570  1
  Si  Si27  1  0.916852  0.916686  0.416565  1
  Si  Si28  1  0.916814  0.916401  0.749734  1
  Si  Si29  1  0.000316  0.999251  0.999558  1
  Si  Si30  1  0.999704  0.000457  0.333255  1
  Si  Si31  1  0.000044  0.999814  0.666289  1
  Si  Si32  1  0.999240  0.334094  0.996174  1
  Si  Si33  1  0.999932  0.333401  0.334779  1
  Si  Si34  1  0.999947  0.333386  0.666694  1
  Si  Si35  1  0.000226  0.666452  0.000036  1
  Si  Si36  1  0.999812  0.667238  0.333682  1
  Si  Si37  1  0.999906  0.666764  0.666785  1
  Si  Si38  1  0.333140  0.000193  0.999977  1
  Si  Si39  1  0.333554  0.999780  0.333128  1
  Si  Si40  1  0.333388  0.999945  0.666598  1
  Si  Si41  1  0.334082  0.333018  0.999558  1
  Si  Si42  1  0.332876  0.333630  0.333255  1
  Si  Si43  1  0.333519  0.333289  0.666289  1
  Si  Si44  1  0.333232  0.666680  0.000114  1
  Si  Si45  1  0.333181  0.666581  0.333161  1
  Si  Si46  1  0.333194  0.666549  0.666710  1
  Si  Si47  1  0.666654  0.000100  0.000116  1
  Si  Si48  1  0.666752  0.000153  0.333161  1
  Si  Si49  1  0.666785  0.000139  0.666710  1
  Si  Si50  1  0.666881  0.333107  0.000036  1
  Si  Si51  1  0.666094  0.333521  0.333682  1
  Si  Si52  1  0.666568  0.333427  0.666785  1
  Si  Si53  1  0.666388  0.666946  0.000130  1
  Si  Si54  1  0.666808  0.666526  0.333341  1
  Si  Si55  1  0.666654  0.666681  0.666761  1
  Si  Si56  1  0.250699  0.082633  0.248971  1
  Si  Si57  1  0.250160  0.083173  0.583156  1
  Si  Si58  1  0.249373  0.083960  0.917294  1
  Si  Si59  1  0.248948  0.417751  0.251085  1
  Si  Si60  1  0.249759  0.416455  0.583198  1
  Si  Si61  1  0.250700  0.415637  0.915967  1
  Si  Si62  1  0.249758  0.749865  0.249789  1
  Si  Si63  1  0.249990  0.750205  0.583538  1
  Si  Si64  1  0.250160  0.749822  0.916506  1
  Si  Si65  1  0.583468  0.083575  0.249789  1
  Si  Si66  1  0.583129  0.083343  0.583538  1
  Si  Si67  1  0.583510  0.083171  0.916511  1
  Si  Si68  1  0.582976  0.416851  0.250184  1
  Si  Si69  1  0.583478  0.416581  0.583190  1
  Si  Si70  1  0.583468  0.416455  0.916908  1
  Si  Si71  1  0.583477  0.749856  0.249914  1
  Si  Si72  1  0.583284  0.750049  0.583382  1
  Si  Si73  1  0.583129  0.750205  0.916676  1
  Si  Si74  1  0.915581  0.084384  0.251086  1
  Si  Si75  1  0.916877  0.083576  0.583200  1
  Si  Si76  1  0.917696  0.082633  0.915967  1
  Si  Si77  1  0.917499  0.415834  0.249167  1
  Si  Si78  1  0.916482  0.416851  0.583689  1
  Si  Si79  1  0.915581  0.417751  0.917718  1
  Si  Si80  1  0.916482  0.750356  0.250184  1
  Si  Si81  1  0.916754  0.749857  0.583191  1
  Si  Si82  1  0.916878  0.749864  0.916907  1
  Si  Si83  1  0.999239  0.162840  0.167427  1
  Si  Si84  1  0.000226  0.166702  0.499786  1
  Si  Si85  1  0.000316  0.166225  0.832584  1
  Si  Si86  1  0.999932  0.501446  0.166734  1
  Si  Si87  1  0.999811  0.500351  0.500570  1
  Si  Si88  1  0.999704  0.499921  0.833791  1
  Si  Si89  1  0.999947  0.833360  0.166719  1
  Si  Si90  1  0.999904  0.833451  0.500101  1
  Si  Si91  1  0.000044  0.832956  0.833148  1
  Si  Si92  1  0.334082  0.166225  0.166351  1
  Si  Si93  1  0.333232  0.166781  0.500013  1
  Si  Si94  1  0.333140  0.166644  0.833526  1
  Si  Si95  1  0.332876  0.499922  0.166963  1
  Si  Si96  1  0.333181  0.499828  0.499915  1
  Si  Si97  1  0.333554  0.499795  0.833113  1
  Si  Si98  1  0.333519  0.832956  0.166622  1
  Si  Si99  1  0.333194  0.833377  0.499882  1
  Si  Si100  1  0.333388  0.833265  0.833278  1
  Si  Si101  1  0.666881  0.166702  0.166440  1
  Si  Si102  1  0.666388  0.166796  0.500279  1
  Si  Si103  1  0.666652  0.166777  0.833439  1
  Si  Si104  1  0.666096  0.500350  0.166855  1
  Si  Si105  1  0.666811  0.500011  0.499863  1
  Si  Si106  1  0.666752  0.499827  0.833486  1
  Si  Si107  1  0.666568  0.833451  0.166761  1
  Si  Si108  1  0.666653  0.833428  0.500014  1
  Si  Si109  1  0.666784  0.833377  0.833473  1
  Si  Si110  1  0.084075  0.249258  0.253846  1
  Si  Si111  1  0.083462  0.249871  0.583375  1
  Si  Si112  1  0.083395  0.249938  0.915258  1
  Si  Si113  1  0.083009  0.584125  0.250448  1
  Si  Si114  1  0.083321  0.583498  0.583721  1
  Si  Si115  1  0.083663  0.582908  0.916772  1
  Si  Si116  1  0.083096  0.916947  0.249968  1
  Si  Si117  1  0.083504  0.916539  0.583209  1
  Si  Si118  1  0.083501  0.916121  0.916305  1
  Si  Si119  1  0.416386  0.250237  0.249968  1
  Si  Si120  1  0.416794  0.249829  0.583209  1
  Si  Si121  1  0.417212  0.249832  0.916305  1
  Si  Si122  1  0.416647  0.583231  0.249815  1
  Si  Si123  1  0.416558  0.583162  0.583274  1
  Si  Si124  1  0.416556  0.583169  0.916838  1
  Si  Si125  1  0.416932  0.916401  0.249852  1
  Si  Si126  1  0.416708  0.916625  0.583151  1
  Si  Si127  1  0.416500  0.916833  0.916622  1
  Si  Si128  1  0.749209  0.250324  0.250448  1
  Si  Si129  1  0.749835  0.250013  0.583721  1
  Si  Si130  1  0.750425  0.249669  0.916771  1
  Si  Si131  1  0.750199  0.583134  0.250025  1
  Si  Si132  1  0.750017  0.583345  0.583456  1
  Si  Si133  1  0.749751  0.583582  0.916878  1
  Si  Si134  1  0.750102  0.916686  0.249815  1
  Si  Si135  1  0.750172  0.916776  0.583274  1
  Si  Si136  1  0.750164  0.916778  0.916839  1
  Si  Si137  1  0.167109  0.999251  0.166350  1
  Si  Si138  1  0.166552  0.000101  0.500014  1
  Si  Si139  1  0.166689  0.000193  0.833527  1
  Si  Si140  1  0.170489  0.334094  0.167427  1
  Si  Si141  1  0.166631  0.333107  0.499785  1
  Si  Si142  1  0.167109  0.333017  0.832584  1
  Si  Si143  1  0.166631  0.666452  0.166440  1
  Si  Si144  1  0.166537  0.666946  0.500279  1
  Si  Si145  1  0.166553  0.666680  0.833435  1
  Si  Si146  1  0.500378  0.999814  0.166623  1
  Si  Si147  1  0.499956  0.000139  0.499882  1
  Si  Si148  1  0.500069  0.999945  0.833280  1
  Si  Si149  1  0.499973  0.333386  0.166719  1
  Si  Si150  1  0.499882  0.333428  0.500098  1
  Si  Si151  1  0.500377  0.333289  0.833147  1
  Si  Si152  1  0.499882  0.666765  0.166761  1
  Si  Si153  1  0.499906  0.666680  0.500013  1
  Si  Si154  1  0.499956  0.666549  0.833473  1
  Si  Si155  1  0.833412  0.000457  0.166963  1
  Si  Si156  1  0.833506  0.000152  0.499915  1
  Si  Si157  1  0.833538  0.999780  0.833113  1
  Si  Si158  1  0.831887  0.333401  0.166734  1
  Si  Si159  1  0.832982  0.333523  0.500569  1
  Si  Si160  1  0.833412  0.333630  0.833790  1
  Si  Si161  1  0.832983  0.667238  0.166855  1
  Si  Si162  1  0.833332  0.666531  0.499857  1
  Si  Si163  1  0.833506  0.666581  0.833486  1
  Si  Si164  1  0.083395  0.081924  0.083271  1
  Si  Si165  1  0.083663  0.083438  0.416241  1
  Si  Si166  1  0.083501  0.082972  0.749455  1
  Si  Si167  1  0.084075  0.420513  0.082591  1
  Si  Si168  1  0.083009  0.417115  0.417458  1
  Si  Si169  1  0.083096  0.416635  0.750280  1
  Si  Si170  1  0.083462  0.750042  0.083205  1
  Si  Si171  1  0.083320  0.750388  0.416834  1
  Si  Si172  1  0.083504  0.749876  0.749873  1
  Si  Si173  1  0.417211  0.082971  0.083167  1
  Si  Si174  1  0.416556  0.083505  0.416502  1
  Si  Si175  1  0.416501  0.083288  0.750167  1
  Si  Si176  1  0.416386  0.416635  0.083570  1
  Si  Si177  1  0.416647  0.416481  0.416564  1
  Si  Si178  1  0.416932  0.416519  0.749734  1
  Si  Si179  1  0.416794  0.749876  0.083163  1
  Si  Si180  1  0.416557  0.749941  0.416495  1
  Si  Si181  1  0.416708  0.749818  0.749958  1
  Si  Si182  1  0.750426  0.083438  0.083004  1
  Si  Si183  1  0.749751  0.083544  0.416915  1
  Si  Si184  1  0.750163  0.083505  0.750112  1
  Si  Si185  1  0.749208  0.417115  0.083658  1
  Si  Si186  1  0.750196  0.416692  0.416464  1
  Si  Si187  1  0.750102  0.416481  0.750019  1
  Si  Si188  1  0.749835  0.750388  0.083346  1
  Si  Si189  1  0.750004  0.750125  0.416668  1
  Si  Si190  1  0.750171  0.749941  0.750110  1
  Si  Si191  1  0.165825  0.167509  0.000842  1
  Si  Si192  1  0.167723  0.165610  0.332302  1
  Si  Si193  1  0.166894  0.166439  0.666387  1
  Si  Si194  1  0.167723  0.498968  0.998943  1
  Si  Si195  1  0.165620  0.500715  0.334048  1
  Si  Si196  1  0.166479  0.499765  0.666830  1
  Si  Si197  1  0.166894  0.833054  0.999772  1
  Si  Si198  1  0.166478  0.833497  0.333099  1
  Si  Si199  1  0.166652  0.833488  0.666821  1
  Si  Si200  1  0.500277  0.166440  0.999776  1
  Si  Si201  1  0.499837  0.166855  0.333099  1
  Si  Si202  1  0.499845  0.166681  0.666821  1
  Si  Si203  1  0.499837  0.499766  0.000188  1
  Si  Si204  1  0.499775  0.500102  0.333435  1
  Si  Si205  1  0.500175  0.499961  0.666492  1
  Si  Si206  1  0.499845  0.833488  0.000015  1
  Si  Si207  1  0.500175  0.833158  0.333294  1
  Si  Si208  1  0.499991  0.833343  0.666676  1
  Si  Si209  1  0.834365  0.165609  0.998942  1
  Si  Si210  1  0.832618  0.167714  0.334048  1
  Si  Si211  1  0.833567  0.166855  0.666830  1
  Si  Si212  1  0.832618  0.500715  0.001047  1
  Si  Si213  1  0.833931  0.499402  0.332735  1
  Si  Si214  1  0.833233  0.500102  0.666892  1
  Si  Si215  1  0.833567  0.833497  0.000188  1
  Si  Si216  1  0.833232  0.833558  0.333435  1
  Si  Si217  1  0.833372  0.833158  0.666492  1