# generated using pymatgen
data_TiSi216
_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   TiSi216
_chemical_formula_sum   'Ti1 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
  Ti  Ti1  1  0.083339  0.250009  0.083224  1
  Si  Si2  1  0.253228  0.249925  0.083227  1
  Si  Si3  1  0.250075  0.250120  0.417364  1
  Si  Si4  1  0.250074  0.249926  0.749265  1
  Si  Si5  1  0.250008  0.584089  0.083351  1
  Si  Si6  1  0.250463  0.583818  0.417102  1
  Si  Si7  1  0.250125  0.583574  0.749845  1
  Si  Si8  1  0.250078  0.916005  0.083288  1
  Si  Si9  1  0.250258  0.916564  0.416791  1
  Si  Si10  1  0.250406  0.916248  0.749370  1
  Si  Si11  1  0.583331  0.250125  0.083328  1
  Si  Si12  1  0.583428  0.249948  0.416670  1
  Si  Si13  1  0.583399  0.249973  0.749901  1
  Si  Si14  1  0.583294  0.583303  0.083404  1
  Si  Si15  1  0.583460  0.583470  0.416783  1
  Si  Si16  1  0.583179  0.583468  0.749875  1
  Si  Si17  1  0.583331  0.916535  0.083203  1
  Si  Si18  1  0.583428  0.916666  0.416599  1
  Si  Si19  1  0.583527  0.916500  0.749926  1
  Si  Si20  1  0.913346  0.250007  0.083349  1
  Si  Si21  1  0.916696  0.249999  0.417398  1
  Si  Si22  1  0.916590  0.250064  0.749260  1
  Si  Si23  1  0.916653  0.584041  0.083283  1
  Si  Si24  1  0.916516  0.583540  0.416862  1
  Si  Si25  1  0.916317  0.583790  0.749487  1
  Si  Si26  1  0.916664  0.915936  0.083338  1
  Si  Si27  1  0.916285  0.916222  0.417077  1
  Si  Si28  1  0.916510  0.916503  0.749839  1
  Si  Si29  1  0.999132  0.999403  0.999069  1
  Si  Si30  1  0.001201  0.998998  0.334394  1
  Si  Si31  1  0.999776  0.999740  0.666492  1
  Si  Si32  1  0.996028  0.337214  0.996247  1
  Si  Si33  1  0.999164  0.334317  0.333977  1
  Si  Si34  1  0.000025  0.333380  0.666405  1
  Si  Si35  1  0.000130  0.666953  0.000064  1
  Si  Si36  1  0.999796  0.666849  0.333608  1
  Si  Si37  1  0.000173  0.666905  0.666450  1
  Si  Si38  1  0.334395  0.998986  0.001147  1
  Si  Si39  1  0.333929  0.999523  0.333779  1
  Si  Si40  1  0.333495  0.999931  0.666397  1
  Si  Si41  1  0.333953  0.334164  0.999079  1
  Si  Si42  1  0.334388  0.332199  0.334332  1
  Si  Si43  1  0.333614  0.333520  0.666499  1
  Si  Si44  1  0.333439  0.666889  0.999730  1
  Si  Si45  1  0.333516  0.666816  0.333393  1
  Si  Si46  1  0.333389  0.666798  0.666546  1
  Si  Si47  1  0.666532  0.999665  0.999764  1
  Si  Si48  1  0.666695  0.999994  0.333276  1
  Si  Si49  1  0.666667  0.999906  0.666613  1
  Si  Si50  1  0.666389  0.333421  0.999988  1
  Si  Si51  1  0.666567  0.333556  0.333639  1
  Si  Si52  1  0.666487  0.333128  0.666440  1
  Si  Si53  1  0.666437  0.666754  0.000215  1
  Si  Si54  1  0.666550  0.666788  0.333308  1
  Si  Si55  1  0.666681  0.666624  0.666710  1
  Si  Si56  1  0.250581  0.082794  0.250593  1
  Si  Si57  1  0.250214  0.083171  0.583196  1
  Si  Si58  1  0.253452  0.079878  0.913133  1
  Si  Si59  1  0.253466  0.420128  0.253315  1
  Si  Si60  1  0.250211  0.416915  0.583426  1
  Si  Si61  1  0.250558  0.417177  0.916082  1
  Si  Si62  1  0.250231  0.750036  0.250192  1
  Si  Si63  1  0.250231  0.750004  0.583173  1
  Si  Si64  1  0.250154  0.750108  0.916394  1
  Si  Si65  1  0.583474  0.083188  0.249994  1
  Si  Si66  1  0.583400  0.083065  0.583318  1
  Si  Si67  1  0.583428  0.083147  0.916509  1
  Si  Si68  1  0.583380  0.416796  0.250233  1
  Si  Si69  1  0.583181  0.416802  0.583306  1
  Si  Si70  1  0.583313  0.416874  0.916503  1
  Si  Si71  1  0.583387  0.750110  0.250043  1
  Si  Si72  1  0.583521  0.750026  0.583285  1
  Si  Si73  1  0.583223  0.749883  0.916443  1
  Si  Si74  1  0.913283  0.079941  0.253400  1
  Si  Si75  1  0.916537  0.083194  0.583350  1
  Si  Si76  1  0.916037  0.082689  0.916023  1
  Si  Si77  1  0.916079  0.417329  0.250666  1
  Si  Si78  1  0.916555  0.416810  0.583286  1
  Si  Si79  1  0.913203  0.420143  0.913168  1
  Si  Si80  1  0.916525  0.749926  0.250122  1
  Si  Si81  1  0.916368  0.749992  0.583263  1
  Si  Si82  1  0.916703  0.749921  0.916472  1
  Si  Si83  1  0.996218  0.162966  0.170538  1
  Si  Si84  1  0.000055  0.166703  0.500340  1
  Si  Si85  1  0.999068  0.165758  0.832713  1
  Si  Si86  1  0.999122  0.500620  0.167597  1
  Si  Si87  1  0.999805  0.500305  0.500166  1
  Si  Si88  1  0.001208  0.501095  0.832275  1
  Si  Si89  1  0.000025  0.833054  0.166713  1
  Si  Si90  1  0.000159  0.833159  0.500106  1
  Si  Si91  1  0.999835  0.833169  0.833002  1
  Si  Si92  1  0.333923  0.165787  0.167529  1
  Si  Si93  1  0.333610  0.166441  0.500034  1
  Si  Si94  1  0.334439  0.167808  0.832218  1
  Si  Si95  1  0.334411  0.501121  0.165414  1
  Si  Si96  1  0.333465  0.500111  0.500151  1
  Si  Si97  1  0.333770  0.500461  0.832776  1
  Si  Si98  1  0.333584  0.833183  0.166851  1
  Si  Si99  1  0.333531  0.833244  0.499978  1
  Si  Si100  1  0.333427  0.833275  0.833132  1
  Si  Si101  1  0.666460  0.166736  0.166591  1
  Si  Si102  1  0.666539  0.166826  0.500136  1
  Si  Si103  1  0.666534  0.166459  0.833072  1
  Si  Si104  1  0.666483  0.500233  0.166933  1
  Si  Si105  1  0.666537  0.499988  0.500104  1
  Si  Si106  1  0.666504  0.500095  0.833218  1
  Si  Si107  1  0.666610  0.833169  0.166298  1
  Si  Si108  1  0.666717  0.833423  0.499910  1
  Si  Si109  1  0.666638  0.833114  0.833313  1
  Si  Si110  1  0.083376  0.250115  0.253280  1
  Si  Si111  1  0.083443  0.250104  0.583342  1
  Si  Si112  1  0.083235  0.250011  0.913417  1
  Si  Si113  1  0.083393  0.584093  0.250072  1
  Si  Si114  1  0.083302  0.583472  0.583305  1
  Si  Si115  1  0.083353  0.584101  0.916568  1
  Si  Si116  1  0.083323  0.915969  0.250101  1
  Si  Si117  1  0.083258  0.916690  0.583190  1
  Si  Si118  1  0.083389  0.915979  0.916519  1
  Si  Si119  1  0.417400  0.250031  0.250052  1
  Si  Si120  1  0.416660  0.249927  0.583244  1
  Si  Si121  1  0.417432  0.249900  0.916580  1
  Si  Si122  1  0.417202  0.583816  0.250335  1
  Si  Si123  1  0.416838  0.583549  0.583365  1
  Si  Si124  1  0.416625  0.583459  0.916549  1
  Si  Si125  1  0.416888  0.916586  0.250001  1
  Si  Si126  1  0.416937  0.916505  0.583196  1
  Si  Si127  1  0.417125  0.916245  0.916213  1
  Si  Si128  1  0.749330  0.249981  0.250097  1
  Si  Si129  1  0.749931  0.250017  0.583240  1
  Si  Si130  1  0.749274  0.250064  0.916624  1
  Si  Si131  1  0.749840  0.583528  0.250107  1
  Si  Si132  1  0.749802  0.583340  0.583334  1
  Si  Si133  1  0.749512  0.583769  0.916284  1
  Si  Si134  1  0.749615  0.916176  0.250284  1
  Si  Si135  1  0.749934  0.916505  0.583387  1
  Si  Si136  1  0.749899  0.916377  0.916565  1
  Si  Si137  1  0.167544  0.999438  0.167569  1
  Si  Si138  1  0.166903  0.999763  0.500092  1
  Si  Si139  1  0.165506  0.998948  0.832168  1
  Si  Si140  1  0.170486  0.337195  0.170408  1
  Si  Si141  1  0.166764  0.333467  0.500311  1
  Si  Si142  1  0.167518  0.334172  0.832731  1
  Si  Si143  1  0.166711  0.667007  0.166718  1
  Si  Si144  1  0.166429  0.666838  0.500060  1
  Si  Si145  1  0.166849  0.666961  0.833005  1
  Si  Si146  1  0.500269  0.999760  0.166758  1
  Si  Si147  1  0.500154  0.999936  0.499965  1
  Si  Si148  1  0.500197  0.999933  0.833232  1
  Si  Si149  1  0.500279  0.333390  0.166717  1
  Si  Si150  1  0.500113  0.333028  0.500075  1
  Si  Si151  1  0.500242  0.333496  0.833075  1
  Si  Si152  1  0.500138  0.666905  0.166374  1
  Si  Si153  1  0.500107  0.666718  0.499984  1
  Si  Si154  1  0.499896  0.666678  0.833271  1
  Si  Si155  1  0.832352  0.998965  0.165437  1
  Si  Si156  1  0.833311  0.999921  0.500146  1
  Si  Si157  1  0.832745  0.999428  0.832787  1
  Si  Si158  1  0.832757  0.334262  0.167616  1
  Si  Si159  1  0.833117  0.333537  0.500152  1
  Si  Si160  1  0.832239  0.332168  0.832256  1
  Si  Si161  1  0.833093  0.666802  0.166831  1
  Si  Si162  1  0.833118  0.666697  0.500069  1
  Si  Si163  1  0.833355  0.666707  0.833324  1
  Si  Si164  1  0.083336  0.080096  0.083296  1
  Si  Si165  1  0.083318  0.083338  0.417376  1
  Si  Si166  1  0.083391  0.083301  0.749213  1
  Si  Si167  1  0.083288  0.419965  0.083284  1
  Si  Si168  1  0.083449  0.416833  0.417388  1
  Si  Si169  1  0.083329  0.416780  0.749280  1
  Si  Si170  1  0.083460  0.750116  0.083352  1
  Si  Si171  1  0.083355  0.750090  0.416622  1
  Si  Si172  1  0.083364  0.750119  0.749787  1
  Si  Si173  1  0.417416  0.083293  0.083259  1
  Si  Si174  1  0.416938  0.083246  0.416697  1
  Si  Si175  1  0.417203  0.082919  0.749456  1
  Si  Si176  1  0.417372  0.416705  0.083352  1
  Si  Si177  1  0.417140  0.417070  0.417086  1
  Si  Si178  1  0.416845  0.416741  0.749882  1
  Si  Si179  1  0.416585  0.749996  0.083225  1
  Si  Si180  1  0.416982  0.750097  0.416675  1
  Si  Si181  1  0.416835  0.750001  0.749769  1
  Si  Si182  1  0.749304  0.083240  0.083326  1
  Si  Si183  1  0.749630  0.082960  0.417113  1
  Si  Si184  1  0.749882  0.083240  0.749814  1
  Si  Si185  1  0.749297  0.416752  0.083343  1
  Si  Si186  1  0.749891  0.416832  0.416860  1
  Si  Si187  1  0.749505  0.417059  0.749496  1
  Si  Si188  1  0.750035  0.749916  0.083181  1
  Si  Si189  1  0.749836  0.749971  0.416698  1
  Si  Si190  1  0.749960  0.749896  0.749919  1
  Si  Si191  1  0.170431  0.162764  0.996056  1
  Si  Si192  1  0.167569  0.165867  0.333935  1
  Si  Si193  1  0.166747  0.166641  0.666311  1
  Si  Si194  1  0.167556  0.500596  0.999075  1
  Si  Si195  1  0.165569  0.501100  0.334328  1
  Si  Si196  1  0.166870  0.500359  0.666492  1
  Si  Si197  1  0.166721  0.833147  0.999926  1
  Si  Si198  1  0.166964  0.833220  0.333598  1
  Si  Si199  1  0.166463  0.833245  0.666300  1
  Si  Si200  1  0.500362  0.166664  0.999989  1
  Si  Si201  1  0.500310  0.166449  0.333467  1
  Si  Si202  1  0.500213  0.166885  0.666434  1
  Si  Si203  1  0.500108  0.500277  0.999777  1
  Si  Si204  1  0.500172  0.500100  0.333406  1
  Si  Si205  1  0.500005  0.500065  0.666596  1
  Si  Si206  1  0.500082  0.833139  0.000144  1
  Si  Si207  1  0.500173  0.833379  0.333268  1
  Si  Si208  1  0.500165  0.833343  0.666635  1
  Si  Si209  1  0.832738  0.165753  0.999077  1
  Si  Si210  1  0.832373  0.167887  0.334395  1
  Si  Si211  1  0.833073  0.166502  0.666440  1
  Si  Si212  1  0.832278  0.501054  0.001192  1
  Si  Si213  1  0.832790  0.500597  0.333889  1
  Si  Si214  1  0.833303  0.500016  0.666522  1
  Si  Si215  1  0.833236  0.833067  0.999735  1
  Si  Si216  1  0.833301  0.833177  0.333342  1
  Si  Si217  1  0.833264  0.833204  0.666628  1