# 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  0.082724  0.250609  0.083054  1
  Si  Si2  1  0.257404  0.250033  0.083605  1
  Si  Si3  1  0.250291  0.249844  0.417667  1
  Si  Si4  1  0.249612  0.250663  0.749669  1
  Si  Si5  1  0.249574  0.584146  0.083088  1
  Si  Si6  1  0.249833  0.583953  0.417106  1
  Si  Si7  1  0.249818  0.583657  0.750177  1
  Si  Si8  1  0.250299  0.916059  0.083870  1
  Si  Si9  1  0.249804  0.916698  0.417114  1
  Si  Si10  1  0.249792  0.916499  0.749677  1
  Si  Si11  1  0.583359  0.250294  0.083519  1
  Si  Si12  1  0.583633  0.250187  0.417062  1
  Si  Si13  1  0.583409  0.250285  0.750170  1
  Si  Si14  1  0.583530  0.583590  0.083533  1
  Si  Si15  1  0.583070  0.583476  0.416641  1
  Si  Si16  1  0.582915  0.583632  0.750079  1
  Si  Si17  1  0.583553  0.916652  0.083605  1
  Si  Si18  1  0.583222  0.916852  0.416931  1
  Si  Si19  1  0.583128  0.916975  0.750239  1
  Si  Si20  1  0.914693  0.252069  0.081635  1
  Si  Si21  1  0.916380  0.250389  0.417626  1
  Si  Si22  1  0.916621  0.250048  0.749596  1
  Si  Si23  1  0.916658  0.584016  0.083581  1
  Si  Si24  1  0.916586  0.583499  0.416797  1
  Si  Si25  1  0.916132  0.584633  0.748991  1
  Si  Si26  1  0.916304  0.916059  0.083290  1
  Si  Si27  1  0.916370  0.916798  0.416880  1
  Si  Si28  1  0.916490  0.916973  0.750318  1
  Si  Si29  1  0.998680  0.998794  0.999062  1
  Si  Si30  1  0.000782  0.999664  0.334048  1
  Si  Si31  1  0.999578  0.000220  0.666725  1
  Si  Si32  1  0.992319  0.341331  0.992439  1
  Si  Si33  1  0.998719  0.334674  0.334933  1
  Si  Si34  1  0.999774  0.333567  0.666749  1
  Si  Si35  1  0.999757  0.666950  0.000116  1
  Si  Si36  1  0.999624  0.666997  0.333442  1
  Si  Si37  1  0.999945  0.667496  0.666163  1
  Si  Si38  1  0.333632  0.999685  0.001224  1
  Si  Si39  1  0.333397  0.999930  0.333904  1
  Si  Si40  1  0.332985  0.000319  0.666704  1
  Si  Si41  1  0.334559  0.334738  0.999022  1
  Si  Si42  1  0.333616  0.332473  0.334037  1
  Si  Si43  1  0.333133  0.333772  0.666738  1
  Si  Si44  1  0.333091  0.667079  0.999994  1
  Si  Si45  1  0.333000  0.666988  0.333334  1
  Si  Si46  1  0.332965  0.666920  0.666815  1
  Si  Si47  1  0.666301  0.000266  0.000003  1
  Si  Si48  1  0.666341  0.000308  0.333336  1
  Si  Si49  1  0.666419  0.000361  0.666856  1
  Si  Si50  1  0.666427  0.333575  0.000148  1
  Si  Si51  1  0.666391  0.333707  0.333403  1
  Si  Si52  1  0.665830  0.333356  0.666148  1
  Si  Si53  1  0.665862  0.667487  0.000293  1
  Si  Si54  1  0.666429  0.666838  0.333251  1
  Si  Si55  1  0.666445  0.666890  0.666826  1
  Si  Si56  1  0.250439  0.082868  0.250900  1
  Si  Si57  1  0.249733  0.083570  0.583703  1
  Si  Si58  1  0.252924  0.080364  0.912751  1
  Si  Si59  1  0.252904  0.420867  0.253288  1
  Si  Si60  1  0.249715  0.417008  0.583459  1
  Si  Si61  1  0.250067  0.417062  0.916816  1
  Si  Si62  1  0.249749  0.750150  0.250219  1
  Si  Si63  1  0.249711  0.750202  0.583500  1
  Si  Si64  1  0.249641  0.750341  0.916747  1
  Si  Si65  1  0.583224  0.083591  0.250210  1
  Si  Si66  1  0.583109  0.083591  0.583535  1
  Si  Si67  1  0.582958  0.083648  0.916768  1
  Si  Si68  1  0.583051  0.416953  0.250034  1
  Si  Si69  1  0.582671  0.416968  0.583068  1
  Si  Si70  1  0.583285  0.417032  0.916783  1
  Si  Si71  1  0.583022  0.750226  0.250173  1
  Si  Si72  1  0.583047  0.750252  0.583445  1
  Si  Si73  1  0.582713  0.750643  0.916741  1
  Si  Si74  1  0.912344  0.080338  0.253295  1
  Si  Si75  1  0.916316  0.083596  0.583429  1
  Si  Si76  1  0.916376  0.083302  0.916871  1
  Si  Si77  1  0.916490  0.416944  0.250490  1
  Si  Si78  1  0.916361  0.416957  0.583620  1
  Si  Si79  1  0.910506  0.422720  0.910849  1
  Si  Si80  1  0.916356  0.750270  0.250040  1
  Si  Si81  1  0.916318  0.750649  0.583099  1
  Si  Si82  1  0.916281  0.750069  0.916762  1
  Si  Si83  1  0.998544  0.160034  0.173693  1
  Si  Si84  1  0.999970  0.166833  0.500317  1
  Si  Si85  1  0.999280  0.166545  0.833546  1
  Si  Si86  1  0.999310  0.500192  0.167161  1
  Si  Si87  1  0.999815  0.500497  0.500644  1
  Si  Si88  1  0.000862  0.502083  0.831581  1
  Si  Si89  1  0.999958  0.833437  0.166855  1
  Si  Si90  1  0.000097  0.833626  0.500032  1
  Si  Si91  1  0.999736  0.833084  0.833255  1
  Si  Si92  1  0.334906  0.165357  0.168377  1
  Si  Si93  1  0.333693  0.166780  0.500906  1
  Si  Si94  1  0.334232  0.168403  0.832384  1
  Si  Si95  1  0.334150  0.501328  0.165263  1
  Si  Si96  1  0.332984  0.500126  0.500115  1
  Si  Si97  1  0.333132  0.500347  0.833499  1
  Si  Si98  1  0.333712  0.832912  0.167001  1
  Si  Si99  1  0.333123  0.833438  0.500291  1
  Si  Si100  1  0.332973  0.833580  0.833578  1
  Si  Si101  1  0.666430  0.166988  0.166785  1
  Si  Si102  1  0.666546  0.167022  0.500538  1
  Si  Si103  1  0.666436  0.166868  0.833471  1
  Si  Si104  1  0.666563  0.500225  0.166836  1
  Si  Si105  1  0.666415  0.500039  0.499935  1
  Si  Si106  1  0.666244  0.500203  0.833425  1
  Si  Si107  1  0.666494  0.833108  0.166660  1
  Si  Si108  1  0.666622  0.833535  0.500186  1
  Si  Si109  1  0.666466  0.833715  0.833657  1
  Si  Si110  1  0.083204  0.249994  0.257634  1
  Si  Si111  1  0.083088  0.250238  0.583729  1
  Si  Si112  1  0.081314  0.252087  0.914801  1
  Si  Si113  1  0.082754  0.584078  0.249978  1
  Si  Si114  1  0.083126  0.583599  0.583757  1
  Si  Si115  1  0.083198  0.584086  0.916910  1
  Si  Si116  1  0.083445  0.916056  0.250724  1
  Si  Si117  1  0.083111  0.916641  0.583912  1
  Si  Si118  1  0.082928  0.916050  0.916707  1
  Si  Si119  1  0.417276  0.249858  0.250725  1
  Si  Si120  1  0.416699  0.250210  0.583923  1
  Si  Si121  1  0.417269  0.250419  0.916706  1
  Si  Si122  1  0.416729  0.583956  0.250133  1
  Si  Si123  1  0.416336  0.583520  0.583537  1
  Si  Si124  1  0.416398  0.583554  0.916954  1
  Si  Si125  1  0.416622  0.916732  0.250324  1
  Si  Si126  1  0.416492  0.916828  0.583600  1
  Si  Si127  1  0.416454  0.916848  0.916829  1
  Si  Si128  1  0.749365  0.250612  0.249922  1
  Si  Si129  1  0.749767  0.250189  0.583759  1
  Si  Si130  1  0.749297  0.250083  0.916995  1
  Si  Si131  1  0.749843  0.583506  0.250199  1
  Si  Si132  1  0.749642  0.583650  0.583216  1
  Si  Si133  1  0.748713  0.584615  0.916482  1
  Si  Si134  1  0.749318  0.916524  0.250136  1
  Si  Si135  1  0.749798  0.916990  0.583560  1
  Si  Si136  1  0.749819  0.916967  0.916948  1
  Si  Si137  1  0.167918  0.998438  0.168344  1
  Si  Si138  1  0.166518  0.999636  0.500884  1
  Si  Si139  1  0.164933  0.999044  0.832345  1
  Si  Si140  1  0.173173  0.334908  0.173458  1
  Si  Si141  1  0.166499  0.333359  0.500325  1
  Si  Si142  1  0.166788  0.334167  0.833524  1
  Si  Si143  1  0.166367  0.666967  0.166769  1
  Si  Si144  1  0.166281  0.666781  0.500500  1
  Si  Si145  1  0.166420  0.666928  0.833391  1
  Si  Si146  1  0.500456  0.999631  0.166984  1
  Si  Si147  1  0.499888  0.000179  0.500288  1
  Si  Si148  1  0.499702  0.000352  0.833579  1
  Si  Si149  1  0.499885  0.333362  0.166837  1
  Si  Si150  1  0.499698  0.333199  0.499994  1
  Si  Si151  1  0.500270  0.333597  0.833251  1
  Si  Si152  1  0.500176  0.666760  0.166641  1
  Si  Si153  1  0.499783  0.666682  0.500147  1
  Si  Si154  1  0.499649  0.666886  0.833644  1
  Si  Si155  1  0.831945  0.999075  0.165252  1
  Si  Si156  1  0.833188  0.000321  0.500108  1
  Si  Si157  1  0.833064  0.000232  0.833536  1
  Si  Si158  1  0.833331  0.334057  0.167118  1
  Si  Si159  1  0.832852  0.333503  0.500605  1
  Si  Si160  1  0.831225  0.332357  0.831536  1
  Si  Si161  1  0.833092  0.666794  0.166806  1
  Si  Si162  1  0.833261  0.666905  0.499951  1
  Si  Si163  1  0.833106  0.667091  0.833417  1
  Si  Si164  1  0.083293  0.076063  0.083640  1
  Si  Si165  1  0.083428  0.083012  0.417653  1
  Si  Si166  1  0.082716  0.083706  0.749647  1
  Si  Si167  1  0.081257  0.418973  0.081573  1
  Si  Si168  1  0.082954  0.417004  0.417665  1
  Si  Si169  1  0.083238  0.416780  0.749592  1
  Si  Si170  1  0.083032  0.750010  0.083511  1
  Si  Si171  1  0.083134  0.749754  0.417080  1
  Si  Si172  1  0.083008  0.749964  0.750129  1
  Si  Si173  1  0.417272  0.083020  0.083856  1
  Si  Si174  1  0.416637  0.083517  0.417113  1
  Si  Si175  1  0.416760  0.083541  0.749690  1
  Si  Si176  1  0.417274  0.417067  0.083293  1
  Si  Si177  1  0.416458  0.416898  0.416877  1
  Si  Si178  1  0.416389  0.416873  0.750306  1
  Si  Si179  1  0.416692  0.749815  0.083613  1
  Si  Si180  1  0.416448  0.750106  0.416928  1
  Si  Si181  1  0.416360  0.750187  0.750220  1
  Si  Si182  1  0.749233  0.083777  0.083106  1
  Si  Si183  1  0.749356  0.083490  0.417115  1
  Si  Si184  1  0.749708  0.083511  0.750222  1
  Si  Si185  1  0.749367  0.416675  0.083613  1
  Si  Si186  1  0.749861  0.416769  0.416773  1
  Si  Si187  1  0.748681  0.417149  0.748992  1
  Si  Si188  1  0.749725  0.749846  0.083537  1
  Si  Si189  1  0.749760  0.750189  0.416670  1
  Si  Si190  1  0.749689  0.750430  0.750083  1
  Si  Si191  1  0.173310  0.160186  0.998783  1
  Si  Si192  1  0.167890  0.165399  0.335296  1
  Si  Si193  1  0.166353  0.167003  0.666872  1
  Si  Si194  1  0.166730  0.500312  0.999642  1
  Si  Si195  1  0.164935  0.501302  0.334594  1
  Si  Si196  1  0.166504  0.500360  0.666844  1
  Si  Si197  1  0.166439  0.833432  0.000400  1
  Si  Si198  1  0.166526  0.832888  0.334171  1
  Si  Si199  1  0.166214  0.833150  0.666873  1
  Si  Si200  1  0.499901  0.166907  0.000403  1
  Si  Si201  1  0.500473  0.166789  0.334174  1
  Si  Si202  1  0.500171  0.167095  0.666917  1
  Si  Si203  1  0.500300  0.500603  0.000201  1
  Si  Si204  1  0.499678  0.500063  0.333280  1
  Si  Si205  1  0.499617  0.500073  0.666840  1
  Si  Si206  1  0.499678  0.833675  0.000529  1
  Si  Si207  1  0.499843  0.833467  0.333615  1
  Si  Si208  1  0.499788  0.833544  0.667002  1
  Si  Si209  1  0.833177  0.166641  0.999743  1
  Si  Si210  1  0.832030  0.168398  0.334614  1
  Si  Si211  1  0.833001  0.166803  0.666855  1
  Si  Si212  1  0.831283  0.502059  0.001253  1
  Si  Si213  1  0.833153  0.500220  0.333556  1
  Si  Si214  1  0.833057  0.500245  0.666521  1
  Si  Si215  1  0.832744  0.833059  0.000199  1
  Si  Si216  1  0.833196  0.833573  0.333298  1
  Si  Si217  1  0.833263  0.833736  0.666874  1
