# generated using pymatgen
data_HfSi216
_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   HfSi216
_chemical_formula_sum   'Hf1 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
  Hf  Hf1  1  0.082718  0.250619  0.083069  1
  Si  Si2  1  0.256640  0.250232  0.083549  1
  Si  Si3  1  0.250292  0.250159  0.417920  1
  Si  Si4  1  0.249964  0.250242  0.749248  1
  Si  Si5  1  0.249954  0.584502  0.083497  1
  Si  Si6  1  0.250148  0.584199  0.417369  1
  Si  Si7  1  0.249872  0.583715  0.750026  1
  Si  Si8  1  0.250389  0.915721  0.083425  1
  Si  Si9  1  0.249870  0.916764  0.417076  1
  Si  Si10  1  0.250179  0.916250  0.749430  1
  Si  Si11  1  0.583223  0.250174  0.083551  1
  Si  Si12  1  0.583398  0.250189  0.417197  1
  Si  Si13  1  0.583289  0.250263  0.750097  1
  Si  Si14  1  0.583317  0.583719  0.083522  1
  Si  Si15  1  0.583128  0.583665  0.416967  1
  Si  Si16  1  0.582957  0.583682  0.750008  1
  Si  Si17  1  0.583357  0.916531  0.083591  1
  Si  Si18  1  0.583118  0.916794  0.417000  1
  Si  Si19  1  0.583256  0.916878  0.749997  1
  Si  Si20  1  0.912619  0.251138  0.082621  1
  Si  Si21  1  0.916161  0.250269  0.417962  1
  Si  Si22  1  0.916480  0.250151  0.749294  1
  Si  Si23  1  0.916332  0.584481  0.083465  1
  Si  Si24  1  0.916328  0.583665  0.417024  1
  Si  Si25  1  0.916018  0.584539  0.749126  1
  Si  Si26  1  0.916211  0.915683  0.083501  1
  Si  Si27  1  0.916180  0.916439  0.417226  1
  Si  Si28  1  0.916338  0.916846  0.750132  1
  Si  Si29  1  0.998409  0.998450  0.998750  1
  Si  Si30  1  0.000977  0.999073  0.334578  1
  Si  Si31  1  0.999479  0.999957  0.666591  1
  Si  Si32  1  0.992783  0.340522  0.993167  1
  Si  Si33  1  0.998343  0.334988  0.335135  1
  Si  Si34  1  0.999769  0.333567  0.666504  1
  Si  Si35  1  0.999739  0.667253  0.000131  1
  Si  Si36  1  0.999444  0.667160  0.333867  1
  Si  Si37  1  0.999986  0.667385  0.666331  1
  Si  Si38  1  0.334344  0.998994  0.001141  1
  Si  Si39  1  0.333512  0.999824  0.333979  1
  Si  Si40  1  0.333166  0.000166  0.666576  1
  Si  Si41  1  0.334883  0.334925  0.998749  1
  Si  Si42  1  0.334262  0.332364  0.334576  1
  Si  Si43  1  0.333377  0.333856  0.666591  1
  Si  Si44  1  0.333420  0.667181  0.999933  1
  Si  Si45  1  0.333168  0.667113  0.333515  1
  Si  Si46  1  0.333091  0.666931  0.666662  1
  Si  Si47  1  0.666142  0.999905  0.999933  1
  Si  Si48  1  0.666224  0.000171  0.333512  1
  Si  Si49  1  0.666406  0.000239  0.666667  1
  Si  Si50  1  0.666078  0.333596  0.000127  1
  Si  Si51  1  0.666165  0.333889  0.333873  1
  Si  Si52  1  0.665944  0.333344  0.666337  1
  Si  Si53  1  0.665978  0.667349  0.000295  1
  Si  Si54  1  0.666333  0.667007  0.333670  1
  Si  Si55  1  0.666430  0.666907  0.666856  1
  Si  Si56  1  0.250383  0.082952  0.250641  1
  Si  Si57  1  0.249889  0.083438  0.583488  1
  Si  Si58  1  0.254030  0.079310  0.911894  1
  Si  Si59  1  0.254023  0.421784  0.254388  1
  Si  Si60  1  0.249904  0.417086  0.583422  1
  Si  Si61  1  0.250323  0.417332  0.916428  1
  Si  Si62  1  0.249933  0.750334  0.250331  1
  Si  Si63  1  0.249868  0.750276  0.583423  1
  Si  Si64  1  0.249967  0.750259  0.916571  1
  Si  Si65  1  0.582995  0.083403  0.250333  1
  Si  Si66  1  0.583057  0.083458  0.583429  1
  Si  Si67  1  0.583076  0.083372  0.916567  1
  Si  Si68  1  0.583101  0.417115  0.250324  1
  Si  Si69  1  0.582857  0.417088  0.583263  1
  Si  Si70  1  0.583099  0.417083  0.916648  1
  Si  Si71  1  0.583088  0.750255  0.250401  1
  Si  Si72  1  0.583082  0.750247  0.583498  1
  Si  Si73  1  0.582886  0.750445  0.916569  1
  Si  Si74  1  0.911563  0.079324  0.254395  1
  Si  Si75  1  0.916249  0.083432  0.583422  1
  Si  Si76  1  0.916000  0.083011  0.916432  1
  Si  Si77  1  0.915907  0.417420  0.250687  1
  Si  Si78  1  0.916281  0.417049  0.583521  1
  Si  Si79  1  0.910486  0.422859  0.910779  1
  Si  Si80  1  0.916222  0.750233  0.250323  1
  Si  Si81  1  0.916235  0.750476  0.583264  1
  Si  Si82  1  0.916261  0.750240  0.916650  1
  Si  Si83  1  0.996459  0.160308  0.173371  1
  Si  Si84  1  0.999856  0.166821  0.500528  1
  Si  Si85  1  0.998933  0.165845  0.832744  1
  Si  Si86  1  0.998827  0.501060  0.167784  1
  Si  Si87  1  0.999586  0.500684  0.500650  1
  Si  Si88  1  0.001198  0.502056  0.831596  1
  Si  Si89  1  0.999859  0.833101  0.166952  1
  Si  Si90  1  0.000085  0.833456  0.500287  1
  Si  Si91  1  0.999597  0.833128  0.833062  1
  Si  Si92  1  0.335112  0.165330  0.168232  1
  Si  Si93  1  0.333726  0.166709  0.500768  1
  Si  Si94  1  0.334705  0.168248  0.831970  1
  Si  Si95  1  0.334694  0.501672  0.165417  1
  Si  Si96  1  0.333191  0.500243  0.500199  1
  Si  Si97  1  0.333495  0.500696  0.833140  1
  Si  Si98  1  0.333803  0.833034  0.167069  1
  Si  Si99  1  0.333243  0.833511  0.500244  1
  Si  Si100  1  0.333232  0.833394  0.833330  1
  Si  Si101  1  0.666124  0.166806  0.166951  1
  Si  Si102  1  0.666436  0.166991  0.500568  1
  Si  Si103  1  0.666310  0.166667  0.833248  1
  Si  Si104  1  0.666298  0.500556  0.167126  1
  Si  Si105  1  0.666385  0.500284  0.500220  1
  Si  Si106  1  0.666219  0.500264  0.833355  1
  Si  Si107  1  0.666364  0.833116  0.166749  1
  Si  Si108  1  0.666499  0.833538  0.500245  1
  Si  Si109  1  0.666431  0.833591  0.833467  1
  Si  Si110  1  0.083134  0.250198  0.256933  1
  Si  Si111  1  0.083150  0.250184  0.583627  1
  Si  Si112  1  0.082206  0.251121  0.913007  1
  Si  Si113  1  0.083000  0.584522  0.250325  1
  Si  Si114  1  0.083133  0.583635  0.583730  1
  Si  Si115  1  0.083122  0.584411  0.916821  1
  Si  Si116  1  0.083237  0.915720  0.250654  1
  Si  Si117  1  0.083105  0.916603  0.583815  1
  Si  Si118  1  0.083177  0.915717  0.916541  1
  Si  Si119  1  0.417611  0.250102  0.250653  1
  Si  Si120  1  0.416720  0.250218  0.583817  1
  Si  Si121  1  0.417621  0.250164  0.916543  1
  Si  Si122  1  0.417075  0.584223  0.250533  1
  Si  Si123  1  0.416472  0.583611  0.583513  1
  Si  Si124  1  0.416553  0.583670  0.916846  1
  Si  Si125  1  0.416608  0.916727  0.250396  1
  Si  Si126  1  0.416589  0.916728  0.583556  1
  Si  Si127  1  0.416995  0.916339  0.916369  1
  Si  Si128  1  0.748800  0.250332  0.250330  1
  Si  Si129  1  0.749690  0.250193  0.583734  1
  Si  Si130  1  0.748922  0.250220  0.916812  1
  Si  Si131  1  0.749583  0.583754  0.250399  1
  Si  Si132  1  0.749623  0.583710  0.583429  1
  Si  Si133  1  0.748786  0.584551  0.916244  1
  Si  Si134  1  0.749123  0.916275  0.250524  1
  Si  Si135  1  0.749726  0.916861  0.583516  1
  Si  Si136  1  0.749661  0.916780  0.916847  1
  Si  Si137  1  0.168011  0.998225  0.168234  1
  Si  Si138  1  0.166619  0.999600  0.500767  1
  Si  Si139  1  0.165094  0.998637  0.831971  1
  Si  Si140  1  0.173027  0.336860  0.173380  1
  Si  Si141  1  0.166513  0.333478  0.500528  1
  Si  Si142  1  0.167489  0.334394  0.832747  1
  Si  Si143  1  0.166526  0.667203  0.166953  1
  Si  Si144  1  0.166336  0.666892  0.500567  1
  Si  Si145  1  0.166671  0.667025  0.833254  1
  Si  Si146  1  0.500301  0.999532  0.167067  1
  Si  Si147  1  0.499819  0.000084  0.500258  1
  Si  Si148  1  0.499941  0.000103  0.833332  1
  Si  Si149  1  0.500234  0.333477  0.166951  1
  Si  Si150  1  0.499870  0.333242  0.500293  1
  Si  Si151  1  0.500208  0.333742  0.833064  1
  Si  Si152  1  0.500230  0.666979  0.166751  1
  Si  Si153  1  0.499798  0.666832  0.500241  1
  Si  Si154  1  0.499742  0.666900  0.833466  1
  Si  Si155  1  0.831671  0.998664  0.165416  1
  Si  Si156  1  0.833092  0.000144  0.500202  1
  Si  Si157  1  0.832639  0.999840  0.833145  1
  Si  Si158  1  0.832257  0.334506  0.167792  1
  Si  Si159  1  0.832640  0.333747  0.500658  1
  Si  Si160  1  0.831284  0.332149  0.831597  1
  Si  Si161  1  0.832778  0.667038  0.167124  1
  Si  Si162  1  0.833047  0.666948  0.500217  1
  Si  Si163  1  0.833077  0.667117  0.833357  1
  Si  Si164  1  0.083105  0.076691  0.083547  1
  Si  Si165  1  0.083178  0.083046  0.417918  1
  Si  Si166  1  0.083092  0.083370  0.749250  1
  Si  Si167  1  0.082193  0.420688  0.082618  1
  Si  Si168  1  0.083071  0.417166  0.417953  1
  Si  Si169  1  0.083187  0.416849  0.749296  1
  Si  Si170  1  0.083162  0.750108  0.083551  1
  Si  Si171  1  0.083140  0.749929  0.417193  1
  Si  Si172  1  0.083066  0.750030  0.750093  1
  Si  Si173  1  0.417613  0.082948  0.083426  1
  Si  Si174  1  0.416571  0.083459  0.417085  1
  Si  Si175  1  0.417084  0.083152  0.749429  1
  Si  Si176  1  0.417654  0.417121  0.083498  1
  Si  Si177  1  0.416900  0.417153  0.417226  1
  Si  Si178  1  0.416490  0.416998  0.750128  1
  Si  Si179  1  0.416793  0.749963  0.083594  1
  Si  Si180  1  0.416546  0.750218  0.416997  1
  Si  Si181  1  0.416451  0.750067  0.750002  1
  Si  Si182  1  0.748821  0.083377  0.083490  1
  Si  Si183  1  0.749138  0.083185  0.417367  1
  Si  Si184  1  0.749622  0.083459  0.750028  1
  Si  Si185  1  0.748851  0.417002  0.083461  1
  Si  Si186  1  0.749661  0.417005  0.417022  1
  Si  Si187  1  0.748793  0.417318  0.749127  1
  Si  Si188  1  0.749611  0.750016  0.083517  1
  Si  Si189  1  0.749672  0.750212  0.416967  1
  Si  Si190  1  0.749655  0.750380  0.750011  1
  Si  Si191  1  0.173041  0.160291  0.996854  1
  Si  Si192  1  0.167970  0.165371  0.335350  1
  Si  Si193  1  0.166518  0.166818  0.666565  1
  Si  Si194  1  0.167443  0.501012  0.999338  1
  Si  Si195  1  0.165003  0.501697  0.334989  1
  Si  Si196  1  0.166710  0.500434  0.666694  1
  Si  Si197  1  0.166580  0.833091  0.000187  1
  Si  Si198  1  0.166674  0.832987  0.334227  1
  Si  Si199  1  0.166291  0.833114  0.666760  1
  Si  Si200  1  0.500243  0.166756  0.000185  1
  Si  Si201  1  0.500337  0.166661  0.334226  1
  Si  Si202  1  0.500218  0.167040  0.666758  1
  Si  Si203  1  0.500277  0.500682  0.000023  1
  Si  Si204  1  0.499912  0.500300  0.333599  1
  Si  Si205  1  0.499741  0.500215  0.666786  1
  Si  Si206  1  0.499927  0.833393  0.000443  1
  Si  Si207  1  0.499862  0.833482  0.333701  1
  Si  Si208  1  0.499854  0.833472  0.666946  1
  Si  Si209  1  0.832307  0.165890  0.999331  1
  Si  Si210  1  0.831635  0.168338  0.334991  1
  Si  Si211  1  0.832900  0.166623  0.666698  1
  Si  Si212  1  0.831244  0.502090  0.001431  1
  Si  Si213  1  0.832652  0.500679  0.333972  1
  Si  Si214  1  0.833041  0.500293  0.666601  1
  Si  Si215  1  0.832651  0.833056  0.000023  1
  Si  Si216  1  0.833039  0.833428  0.333594  1
  Si  Si217  1  0.833119  0.833600  0.666791  1