# 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  0.166510  0.166870  0.166492  1
  Si  Si2  1  0.253741  0.254084  0.079296  1
  Si  Si3  1  0.250578  0.250962  0.416902  1
  Si  Si4  1  0.249758  0.250210  0.749630  1
  Si  Si5  1  0.249765  0.583687  0.083189  1
  Si  Si6  1  0.249998  0.583791  0.416672  1
  Si  Si7  1  0.249678  0.583694  0.749700  1
  Si  Si8  1  0.250570  0.916507  0.082398  1
  Si  Si9  1  0.248865  0.915967  0.417408  1
  Si  Si10  1  0.249914  0.916688  0.749541  1
  Si  Si11  1  0.583208  0.250228  0.083158  1
  Si  Si12  1  0.583375  0.250424  0.416700  1
  Si  Si13  1  0.583304  0.250121  0.749662  1
  Si  Si14  1  0.583323  0.583720  0.083278  1
  Si  Si15  1  0.583252  0.583658  0.416533  1
  Si  Si16  1  0.583124  0.583549  0.749880  1
  Si  Si17  1  0.583316  0.916628  0.082925  1
  Si  Si18  1  0.583255  0.916895  0.416467  1
  Si  Si19  1  0.583148  0.916849  0.749741  1
  Si  Si20  1  0.916078  0.250912  0.082436  1
  Si  Si21  1  0.915549  0.249195  0.417396  1
  Si  Si22  1  0.916325  0.250338  0.749605  1
  Si  Si23  1  0.916327  0.583695  0.083002  1
  Si  Si24  1  0.916513  0.583707  0.416460  1
  Si  Si25  1  0.916569  0.583575  0.749747  1
  Si  Si26  1  0.915530  0.915948  0.084119  1
  Si  Si27  1  0.916123  0.916601  0.416713  1
  Si  Si28  1  0.916435  0.916825  0.749665  1
  Si  Si29  1  0.996775  0.997127  0.996763  1
  Si  Si30  1  0.999347  0.999815  0.333525  1
  Si  Si31  1  0.999701  0.000123  0.666488  1
  Si  Si32  1  0.999403  0.333918  0.999420  1
  Si  Si33  1  0.996813  0.336571  0.336252  1
  Si  Si34  1  0.999772  0.333602  0.666427  1
  Si  Si35  1  0.999756  0.666885  0.999742  1
  Si  Si36  1  0.999768  0.666856  0.333140  1
  Si  Si37  1  0.999759  0.666909  0.666417  1
  Si  Si38  1  0.333562  0.999788  0.999340  1
  Si  Si39  1  0.336262  0.997166  0.336239  1
  Si  Si40  1  0.333159  0.000163  0.666372  1
  Si  Si41  1  0.336272  0.336558  0.996812  1
  Si  Si42  1  0.333609  0.333982  0.333605  1
  Si  Si43  1  0.333222  0.333633  0.666565  1
  Si  Si44  1  0.333150  0.666825  0.999773  1
  Si  Si45  1  0.333189  0.666979  0.333164  1
  Si  Si46  1  0.333158  0.666896  0.666487  1
  Si  Si47  1  0.666492  0.000108  0.999706  1
  Si  Si48  1  0.666399  0.000169  0.333148  1
  Si  Si49  1  0.666475  0.000112  0.666470  1
  Si  Si50  1  0.666408  0.333595  0.999796  1
  Si  Si51  1  0.666558  0.333659  0.333237  1
  Si  Si52  1  0.666491  0.333651  0.666500  1
  Si  Si53  1  0.666451  0.666892  0.999699  1
  Si  Si54  1  0.666509  0.666906  0.333206  1
  Si  Si55  1  0.666416  0.666823  0.666470  1
  Si  Si56  1  0.253755  0.079600  0.253761  1
  Si  Si57  1  0.249755  0.083619  0.583234  1
  Si  Si58  1  0.250516  0.082798  0.916033  1
  Si  Si59  1  0.250587  0.417325  0.250598  1
  Si  Si60  1  0.250034  0.417140  0.583345  1
  Si  Si61  1  0.248867  0.417744  0.915615  1
  Si  Si62  1  0.249770  0.750127  0.249714  1
  Si  Si63  1  0.249628  0.750073  0.583269  1
  Si  Si64  1  0.249948  0.750008  0.916240  1
  Si  Si65  1  0.583246  0.083597  0.249740  1
  Si  Si66  1  0.583287  0.083685  0.583314  1
  Si  Si67  1  0.583301  0.083367  0.916231  1
  Si  Si68  1  0.583355  0.417146  0.250011  1
  Si  Si69  1  0.583237  0.416994  0.583228  1
  Si  Si70  1  0.583181  0.416882  0.916520  1
  Si  Si71  1  0.583267  0.750061  0.249659  1
  Si  Si72  1  0.583180  0.750265  0.583142  1
  Si  Si73  1  0.583138  0.750162  0.916378  1
  Si  Si74  1  0.916033  0.082820  0.250508  1
  Si  Si75  1  0.916246  0.083397  0.583291  1
  Si  Si76  1  0.915556  0.084502  0.915558  1
  Si  Si77  1  0.915604  0.417783  0.248876  1
  Si  Si78  1  0.916471  0.416923  0.583213  1
  Si  Si79  1  0.916199  0.417136  0.916195  1
  Si  Si80  1  0.916280  0.750044  0.249898  1
  Si  Si81  1  0.916493  0.750219  0.583080  1
  Si  Si82  1  0.916433  0.750049  0.916433  1
  Si  Si83  1  0.997101  0.166860  0.166490  1
  Si  Si84  1  0.999839  0.166714  0.500279  1
  Si  Si85  1  0.999825  0.166977  0.832637  1
  Si  Si86  1  0.999844  0.500679  0.166364  1
  Si  Si87  1  0.999650  0.500646  0.500200  1
  Si  Si88  1  0.999814  0.500254  0.833067  1
  Si  Si89  1  0.999846  0.833079  0.166593  1
  Si  Si90  1  0.999759  0.833487  0.499797  1
  Si  Si91  1  0.999594  0.833129  0.832743  1
  Si  Si92  1  0.335878  0.166848  0.166520  1
  Si  Si93  1  0.333186  0.167049  0.500328  1
  Si  Si94  1  0.333102  0.166752  0.832620  1
  Si  Si95  1  0.333172  0.500728  0.166633  1
  Si  Si96  1  0.333261  0.500408  0.499957  1
  Si  Si97  1  0.333305  0.500573  0.832826  1
  Si  Si98  1  0.333183  0.833088  0.166325  1
  Si  Si99  1  0.333330  0.833147  0.500189  1
  Si  Si100  1  0.333167  0.833434  0.832978  1
  Si  Si101  1  0.666447  0.166899  0.166453  1
  Si  Si102  1  0.666479  0.166862  0.499886  1
  Si  Si103  1  0.666476  0.166876  0.833091  1
  Si  Si104  1  0.666524  0.500286  0.166490  1
  Si  Si105  1  0.666555  0.500310  0.499891  1
  Si  Si106  1  0.666484  0.500227  0.833149  1
  Si  Si107  1  0.666452  0.833441  0.166447  1
  Si  Si108  1  0.666532  0.833503  0.499842  1
  Si  Si109  1  0.666460  0.833441  0.833033  1
  Si  Si110  1  0.079285  0.254095  0.253727  1
  Si  Si111  1  0.083153  0.250259  0.583238  1
  Si  Si112  1  0.082422  0.250917  0.916076  1
  Si  Si113  1  0.083193  0.583711  0.249777  1
  Si  Si114  1  0.083331  0.583745  0.583275  1
  Si  Si115  1  0.083023  0.583692  0.916309  1
  Si  Si116  1  0.082427  0.916557  0.250514  1
  Si  Si117  1  0.082944  0.916702  0.583268  1
  Si  Si118  1  0.084125  0.915927  0.915515  1
  Si  Si119  1  0.416897  0.250945  0.250567  1
  Si  Si120  1  0.416694  0.250424  0.583358  1
  Si  Si121  1  0.417399  0.249172  0.915553  1
  Si  Si122  1  0.416677  0.583785  0.249967  1
  Si  Si123  1  0.416530  0.583690  0.583253  1
  Si  Si124  1  0.416428  0.583671  0.916494  1
  Si  Si125  1  0.417439  0.915965  0.248847  1
  Si  Si126  1  0.416462  0.916872  0.583202  1
  Si  Si127  1  0.416750  0.916562  0.916100  1
  Si  Si128  1  0.749622  0.250236  0.249777  1
  Si  Si129  1  0.749636  0.250096  0.583317  1
  Si  Si130  1  0.749602  0.250328  0.916351  1
  Si  Si131  1  0.749707  0.583732  0.249664  1
  Si  Si132  1  0.749872  0.583610  0.583177  1
  Si  Si133  1  0.749766  0.583556  0.916488  1
  Si  Si134  1  0.749563  0.916694  0.249900  1
  Si  Si135  1  0.749777  0.916877  0.583138  1
  Si  Si136  1  0.749692  0.916840  0.916435  1
  Si  Si137  1  0.166531  0.997523  0.166478  1
  Si  Si138  1  0.166339  0.000215  0.500275  1
  Si  Si139  1  0.166565  0.000203  0.832586  1
  Si  Si140  1  0.166535  0.336293  0.166513  1
  Si  Si141  1  0.166675  0.333598  0.500323  1
  Si  Si142  1  0.166367  0.333546  0.832671  1
  Si  Si143  1  0.166447  0.666914  0.166441  1
  Si  Si144  1  0.166470  0.666922  0.499807  1
  Si  Si145  1  0.166455  0.666850  0.833082  1
  Si  Si146  1  0.500320  0.000174  0.166309  1
  Si  Si147  1  0.500211  0.000012  0.500199  1
  Si  Si148  1  0.499863  0.000152  0.832986  1
  Si  Si149  1  0.500317  0.333586  0.166680  1
  Si  Si150  1  0.499971  0.333651  0.499959  1
  Si  Si151  1  0.500160  0.333719  0.832798  1
  Si  Si152  1  0.499872  0.666886  0.166449  1
  Si  Si153  1  0.499904  0.666915  0.499889  1
  Si  Si154  1  0.499791  0.666908  0.833068  1
  Si  Si155  1  0.832598  0.000227  0.166562  1
  Si  Si156  1  0.833011  0.000183  0.499846  1
  Si  Si157  1  0.832763  0.999990  0.832749  1
  Si  Si158  1  0.832680  0.333534  0.166377  1
  Si  Si159  1  0.832782  0.333724  0.500195  1
  Si  Si160  1  0.833062  0.333527  0.833080  1
  Si  Si161  1  0.833111  0.666870  0.166431  1
  Si  Si162  1  0.833106  0.666936  0.499836  1
  Si  Si163  1  0.833085  0.666776  0.833040  1
  Si  Si164  1  0.079278  0.079646  0.079241  1
  Si  Si165  1  0.082427  0.082802  0.416818  1
  Si  Si166  1  0.083119  0.083544  0.749590  1
  Si  Si167  1  0.082422  0.417242  0.082428  1
  Si  Si168  1  0.084161  0.417832  0.417433  1
  Si  Si169  1  0.083029  0.417044  0.749620  1
  Si  Si170  1  0.083143  0.750089  0.083085  1
  Si  Si171  1  0.082993  0.750089  0.416558  1
  Si  Si172  1  0.083277  0.750056  0.749628  1
  Si  Si173  1  0.416844  0.082771  0.082422  1
  Si  Si174  1  0.417444  0.084566  0.417421  1
  Si  Si175  1  0.416611  0.083404  0.749568  1
  Si  Si176  1  0.417432  0.417821  0.084173  1
  Si  Si177  1  0.416819  0.417247  0.416817  1
  Si  Si178  1  0.416464  0.416919  0.749769  1
  Si  Si179  1  0.416645  0.750036  0.082945  1
  Si  Si180  1  0.416463  0.750133  0.416477  1
  Si  Si181  1  0.416456  0.750179  0.749704  1
  Si  Si182  1  0.749589  0.083546  0.083123  1
  Si  Si183  1  0.749581  0.083416  0.416601  1
  Si  Si184  1  0.749651  0.083677  0.749658  1
  Si  Si185  1  0.749637  0.417030  0.083031  1
  Si  Si186  1  0.749787  0.416944  0.416481  1
  Si  Si187  1  0.749779  0.416890  0.749814  1
  Si  Si188  1  0.749637  0.750043  0.083249  1
  Si  Si189  1  0.749778  0.750209  0.416463  1
  Si  Si190  1  0.749790  0.750138  0.749715  1
  Si  Si191  1  0.166493  0.166858  0.997077  1
  Si  Si192  1  0.166526  0.166877  0.335880  1
  Si  Si193  1  0.166436  0.166895  0.666435  1
  Si  Si194  1  0.166365  0.500659  0.999824  1
  Si  Si195  1  0.166635  0.500747  0.333182  1
  Si  Si196  1  0.166502  0.500288  0.666500  1
  Si  Si197  1  0.166644  0.833054  0.999781  1
  Si  Si198  1  0.166375  0.833122  0.333094  1
  Si  Si199  1  0.166430  0.833478  0.666424  1
  Si  Si200  1  0.500284  0.166683  0.999809  1
  Si  Si201  1  0.500358  0.167060  0.333174  1
  Si  Si202  1  0.499885  0.166889  0.666495  1
  Si  Si203  1  0.500176  0.500638  0.999654  1
  Si  Si204  1  0.499951  0.500399  0.333242  1
  Si  Si205  1  0.499861  0.500289  0.666521  1
  Si  Si206  1  0.499880  0.833423  0.999688  1
  Si  Si207  1  0.500195  0.833160  0.333358  1
  Si  Si208  1  0.499854  0.833481  0.666475  1
  Si  Si209  1  0.832643  0.166970  0.999836  1
  Si  Si210  1  0.832616  0.166771  0.333092  1
  Si  Si211  1  0.833081  0.166877  0.666482  1
  Si  Si212  1  0.833066  0.500261  0.999795  1
  Si  Si213  1  0.832819  0.500642  0.333328  1
  Si  Si214  1  0.833128  0.500263  0.666539  1
  Si  Si215  1  0.832756  0.833134  0.999596  1
  Si  Si216  1  0.833020  0.833449  0.333135  1
  Si  Si217  1  0.833092  0.833445  0.666394  1