# 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  0.083162  0.250167  0.083496  1
  Si  Si2  1  0.254788  0.250153  0.083484  1
  Si  Si3  1  0.250005  0.250032  0.417743  1
  Si  Si4  1  0.249993  0.250358  0.749354  1
  Si  Si5  1  0.250006  0.584409  0.083366  1
  Si  Si6  1  0.250107  0.584098  0.417431  1
  Si  Si7  1  0.249834  0.583687  0.750121  1
  Si  Si8  1  0.249993  0.916021  0.083692  1
  Si  Si9  1  0.249832  0.916790  0.417018  1
  Si  Si10  1  0.250071  0.916246  0.749579  1
  Si  Si11  1  0.583130  0.250217  0.083551  1
  Si  Si12  1  0.583177  0.250176  0.417067  1
  Si  Si13  1  0.583087  0.250245  0.749996  1
  Si  Si14  1  0.583178  0.583732  0.083512  1
  Si  Si15  1  0.583195  0.583613  0.416949  1
  Si  Si16  1  0.583091  0.583606  0.750133  1
  Si  Si17  1  0.583086  0.916664  0.083579  1
  Si  Si18  1  0.583090  0.916799  0.416941  1
  Si  Si19  1  0.583173  0.916807  0.750142  1
  Si  Si20  1  0.911527  0.250189  0.083517  1
  Si  Si21  1  0.916331  0.250311  0.417672  1
  Si  Si22  1  0.916302  0.250005  0.749334  1
  Si  Si23  1  0.916328  0.584341  0.083643  1
  Si  Si24  1  0.916443  0.583615  0.416949  1
  Si  Si25  1  0.916256  0.584087  0.749546  1
  Si  Si26  1  0.916303  0.916000  0.083340  1
  Si  Si27  1  0.916257  0.916212  0.417420  1
  Si  Si28  1  0.916352  0.916813  0.750146  1
  Si  Si29  1  0.998763  0.999143  0.999143  1
  Si  Si30  1  0.001094  0.998812  0.334870  1
  Si  Si31  1  0.999602  0.999854  0.666550  1
  Si  Si32  1  0.994133  0.339203  0.994458  1
  Si  Si33  1  0.998787  0.334548  0.334569  1
  Si  Si34  1  0.999798  0.333533  0.666633  1
  Si  Si35  1  0.999794  0.667113  0.000173  1
  Si  Si36  1  0.999674  0.667166  0.333842  1
  Si  Si37  1  0.999996  0.667104  0.666586  1
  Si  Si38  1  0.334512  0.998821  0.001437  1
  Si  Si39  1  0.333362  0.999972  0.333838  1
  Si  Si40  1  0.333154  0.000179  0.666737  1
  Si  Si41  1  0.334190  0.334571  0.999142  1
  Si  Si42  1  0.334523  0.332238  0.334873  1
  Si  Si43  1  0.333481  0.333733  0.666550  1
  Si  Si44  1  0.333487  0.667281  0.000046  1
  Si  Si45  1  0.333209  0.666955  0.333510  1
  Si  Si46  1  0.333143  0.666892  0.666826  1
  Si  Si47  1  0.666053  0.999848  0.000045  1
  Si  Si48  1  0.666378  0.000126  0.333510  1
  Si  Si49  1  0.666450  0.000183  0.666835  1
  Si  Si50  1  0.666219  0.333534  0.000173  1
  Si  Si51  1  0.666167  0.333655  0.333841  1
  Si  Si52  1  0.666230  0.333338  0.666585  1
  Si  Si53  1  0.666243  0.667093  0.000298  1
  Si  Si54  1  0.666452  0.666879  0.333513  1
  Si  Si55  1  0.666465  0.666869  0.666864  1
  Si  Si56  1  0.250168  0.083165  0.250608  1
  Si  Si57  1  0.249884  0.083448  0.583645  1
  Si  Si58  1  0.254261  0.079071  0.912405  1
  Si  Si59  1  0.254287  0.421257  0.254590  1
  Si  Si60  1  0.249919  0.417007  0.583491  1
  Si  Si61  1  0.250169  0.417275  0.916498  1
  Si  Si62  1  0.249919  0.750157  0.250339  1
  Si  Si63  1  0.249932  0.750228  0.583540  1
  Si  Si64  1  0.249886  0.750311  0.916782  1
  Si  Si65  1  0.583176  0.083414  0.250340  1
  Si  Si66  1  0.583124  0.083400  0.583563  1
  Si  Si67  1  0.583021  0.083446  0.916780  1
  Si  Si68  1  0.583117  0.416957  0.250292  1
  Si  Si69  1  0.583122  0.417003  0.583545  1
  Si  Si70  1  0.583176  0.417007  0.916748  1
  Si  Si71  1  0.583122  0.750212  0.250337  1
  Si  Si72  1  0.583120  0.750213  0.583547  1
  Si  Si73  1  0.583124  0.750228  0.916734  1
  Si  Si74  1  0.912075  0.079045  0.254590  1
  Si  Si75  1  0.916326  0.083413  0.583491  1
  Si  Si76  1  0.916059  0.083166  0.916500  1
  Si  Si77  1  0.916087  0.417248  0.250581  1
  Si  Si78  1  0.916374  0.416959  0.583548  1
  Si  Si79  1  0.912074  0.421258  0.912377  1
  Si  Si80  1  0.916373  0.750211  0.250292  1
  Si  Si81  1  0.916332  0.750212  0.583545  1
  Si  Si82  1  0.916327  0.750157  0.916748  1
  Si  Si83  1  0.994129  0.161124  0.172538  1
  Si  Si84  1  0.999796  0.166840  0.500446  1
  Si  Si85  1  0.998763  0.165810  0.832476  1
  Si  Si86  1  0.998786  0.501237  0.167880  1
  Si  Si87  1  0.999677  0.500508  0.500500  1
  Si  Si88  1  0.001094  0.501538  0.832143  1
  Si  Si89  1  0.999798  0.833299  0.166867  1
  Si  Si90  1  0.999995  0.833252  0.500437  1
  Si  Si91  1  0.999602  0.833217  0.833187  1
  Si  Si92  1  0.334190  0.165809  0.167904  1
  Si  Si93  1  0.333485  0.166711  0.500614  1
  Si  Si94  1  0.334512  0.168104  0.832155  1
  Si  Si95  1  0.334524  0.501540  0.165572  1
  Si  Si96  1  0.333208  0.500176  0.500288  1
  Si  Si97  1  0.333363  0.500505  0.833305  1
  Si  Si98  1  0.333480  0.833217  0.167064  1
  Si  Si99  1  0.333150  0.833501  0.500216  1
  Si  Si100  1  0.333155  0.833403  0.833512  1
  Si  Si101  1  0.666219  0.166840  0.166867  1
  Si  Si102  1  0.666243  0.166963  0.500427  1
  Si  Si103  1  0.666052  0.166710  0.833181  1
  Si  Si104  1  0.666166  0.500504  0.166989  1
  Si  Si105  1  0.666455  0.500180  0.500215  1
  Si  Si106  1  0.666380  0.500177  0.833460  1
  Si  Si107  1  0.666229  0.833251  0.166672  1
  Si  Si108  1  0.666464  0.833529  0.500202  1
  Si  Si109  1  0.666450  0.833499  0.833516  1
  Si  Si110  1  0.083150  0.250189  0.255143  1
  Si  Si111  1  0.083115  0.250218  0.583536  1
  Si  Si112  1  0.083181  0.250155  0.911881  1
  Si  Si113  1  0.083023  0.584343  0.250337  1
  Si  Si114  1  0.083155  0.583732  0.583488  1
  Si  Si115  1  0.083300  0.584408  0.916661  1
  Si  Si116  1  0.083325  0.916001  0.250363  1
  Si  Si117  1  0.083088  0.916664  0.583581  1
  Si  Si118  1  0.082975  0.916021  0.916674  1
  Si  Si119  1  0.417331  0.250005  0.250363  1
  Si  Si120  1  0.416672  0.250243  0.583581  1
  Si  Si121  1  0.417313  0.250358  0.916674  1
  Si  Si122  1  0.417121  0.584087  0.250411  1
  Si  Si123  1  0.416533  0.583607  0.583577  1
  Si  Si124  1  0.416545  0.583687  0.916833  1
  Si  Si125  1  0.416521  0.916813  0.250314  1
  Si  Si126  1  0.416525  0.916810  0.583493  1
  Si  Si127  1  0.417087  0.916245  0.916596  1
  Si  Si128  1  0.748994  0.250310  0.250337  1
  Si  Si129  1  0.749602  0.250178  0.583489  1
  Si  Si130  1  0.748923  0.250031  0.916662  1
  Si  Si131  1  0.749716  0.583612  0.250225  1
  Si  Si132  1  0.749720  0.583615  0.583472  1
  Si  Si133  1  0.749236  0.584099  0.916561  1
  Si  Si134  1  0.749245  0.916212  0.250409  1
  Si  Si135  1  0.749725  0.916797  0.583577  1
  Si  Si136  1  0.749648  0.916789  0.916834  1
  Si  Si137  1  0.167523  0.999143  0.167903  1
  Si  Si138  1  0.166621  0.999849  0.500613  1
  Si  Si139  1  0.165229  0.998822  0.832155  1
  Si  Si140  1  0.172218  0.339212  0.172543  1
  Si  Si141  1  0.166494  0.333536  0.500448  1
  Si  Si142  1  0.167524  0.334571  0.832476  1
  Si  Si143  1  0.166494  0.667114  0.166870  1
  Si  Si144  1  0.166367  0.667093  0.500422  1
  Si  Si145  1  0.166621  0.667280  0.833181  1
  Si  Si146  1  0.500117  0.999855  0.167065  1
  Si  Si147  1  0.499841  0.000191  0.500225  1
  Si  Si148  1  0.499926  0.000177  0.833511  1
  Si  Si149  1  0.500033  0.333531  0.166866  1
  Si  Si150  1  0.500080  0.333338  0.500436  1
  Si  Si151  1  0.500117  0.333732  0.833189  1
  Si  Si152  1  0.500080  0.667104  0.166672  1
  Si  Si153  1  0.499803  0.666869  0.500202  1
  Si  Si154  1  0.499838  0.666890  0.833521  1
  Si  Si155  1  0.831795  0.998810  0.165571  1
  Si  Si156  1  0.833156  0.000125  0.500288  1
  Si  Si157  1  0.832829  0.999972  0.833306  1
  Si  Si158  1  0.832097  0.334547  0.167881  1
  Si  Si159  1  0.832826  0.333656  0.500500  1
  Si  Si160  1  0.831794  0.332238  0.832143  1
  Si  Si161  1  0.832823  0.667164  0.166991  1
  Si  Si162  1  0.833155  0.666883  0.500213  1
  Si  Si163  1  0.833157  0.666956  0.833457  1
  Si  Si164  1  0.083181  0.078548  0.083487  1
  Si  Si165  1  0.083300  0.083327  0.417741  1
  Si  Si166  1  0.082974  0.083341  0.749354  1
  Si  Si167  1  0.083149  0.421812  0.083520  1
  Si  Si168  1  0.083024  0.417005  0.417675  1
  Si  Si169  1  0.083325  0.417029  0.749334  1
  Si  Si170  1  0.083116  0.750203  0.083551  1
  Si  Si171  1  0.083151  0.750157  0.417063  1
  Si  Si172  1  0.083089  0.750248  0.749997  1
  Si  Si173  1  0.417312  0.083340  0.083693  1
  Si  Si174  1  0.416544  0.083500  0.417021  1
  Si  Si175  1  0.417087  0.083261  0.749579  1
  Si  Si176  1  0.417332  0.417029  0.083341  1
  Si  Si177  1  0.417120  0.417076  0.417421  1
  Si  Si178  1  0.416521  0.416981  0.750147  1
  Si  Si179  1  0.416672  0.750248  0.083578  1
  Si  Si180  1  0.416535  0.750244  0.416940  1
  Si  Si181  1  0.416523  0.750158  0.750141  1
  Si  Si182  1  0.748925  0.083328  0.083365  1
  Si  Si183  1  0.749235  0.083229  0.417431  1
  Si  Si184  1  0.749648  0.083499  0.750124  1
  Si  Si185  1  0.748992  0.417003  0.083644  1
  Si  Si186  1  0.749716  0.416888  0.416950  1
  Si  Si187  1  0.749245  0.417076  0.749546  1
  Si  Si188  1  0.749602  0.750154  0.083516  1
  Si  Si189  1  0.749718  0.750139  0.416948  1
  Si  Si190  1  0.749726  0.750244  0.750132  1
  Si  Si191  1  0.172208  0.161125  0.994458  1
  Si  Si192  1  0.167493  0.165840  0.334625  1
  Si  Si193  1  0.166450  0.166882  0.666647  1
  Si  Si194  1  0.167494  0.501293  0.999174  1
  Si  Si195  1  0.165263  0.501518  0.334850  1
  Si  Si196  1  0.166646  0.500570  0.666522  1
  Si  Si197  1  0.166452  0.833314  0.000214  1
  Si  Si198  1  0.166645  0.833188  0.333903  1
  Si  Si199  1  0.166296  0.833282  0.666614  1
  Si  Si200  1  0.500020  0.166881  0.000216  1
  Si  Si201  1  0.500144  0.166686  0.333903  1
  Si  Si202  1  0.500051  0.167035  0.666617  1
  Si  Si203  1  0.500144  0.500570  0.000020  1
  Si  Si204  1  0.499980  0.500202  0.333538  1
  Si  Si205  1  0.499808  0.500205  0.666858  1
  Si  Si206  1  0.500052  0.833282  0.000369  1
  Si  Si207  1  0.499808  0.833525  0.333539  1
  Si  Si208  1  0.499794  0.833535  0.666871  1
  Si  Si209  1  0.832042  0.165839  0.999172  1
  Si  Si210  1  0.831817  0.168068  0.334850  1
  Si  Si211  1  0.832763  0.166685  0.666522  1
  Si  Si212  1  0.831816  0.501516  0.001402  1
  Si  Si213  1  0.832870  0.500458  0.333795  1
  Si  Si214  1  0.833129  0.500202  0.666686  1
  Si  Si215  1  0.832764  0.833187  0.000021  1
  Si  Si216  1  0.833129  0.833352  0.333536  1
  Si  Si217  1  0.833128  0.833524  0.666858  1