# generated using pymatgen
data_CaSi216
_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   CaSi216
_chemical_formula_sum   'Ca1 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
  Ca  Ca1  1  0.083362  0.249970  0.083377  1
  Si  Si2  1  0.256244  0.249992  0.083297  1
  Si  Si3  1  0.250516  0.250083  0.417651  1
  Si  Si4  1  0.250435  0.249910  0.748992  1
  Si  Si5  1  0.250502  0.584341  0.083376  1
  Si  Si6  1  0.250293  0.584224  0.417585  1
  Si  Si7  1  0.250007  0.583399  0.749834  1
  Si  Si8  1  0.250477  0.915723  0.083300  1
  Si  Si9  1  0.250197  0.916678  0.416654  1
  Si  Si10  1  0.250266  0.915710  0.749009  1
  Si  Si11  1  0.583342  0.250109  0.083250  1
  Si  Si12  1  0.583469  0.250036  0.416906  1
  Si  Si13  1  0.583358  0.250007  0.749715  1
  Si  Si14  1  0.583251  0.583730  0.083290  1
  Si  Si15  1  0.583551  0.583343  0.416652  1
  Si  Si16  1  0.583188  0.583296  0.749861  1
  Si  Si17  1  0.583369  0.916327  0.083292  1
  Si  Si18  1  0.583356  0.916761  0.416702  1
  Si  Si19  1  0.583519  0.916703  0.749951  1
  Si  Si20  1  0.910476  0.249998  0.083342  1
  Si  Si21  1  0.916242  0.249894  0.417652  1
  Si  Si22  1  0.916246  0.250028  0.749056  1
  Si  Si23  1  0.916264  0.584274  0.083289  1
  Si  Si24  1  0.916729  0.583292  0.416607  1
  Si  Si25  1  0.916383  0.584170  0.749076  1
  Si  Si26  1  0.916237  0.915631  0.083367  1
  Si  Si27  1  0.916457  0.915705  0.417591  1
  Si  Si28  1  0.916708  0.916511  0.750024  1
  Si  Si29  1  0.998887  0.998071  0.998855  1
  Si  Si30  1  0.000825  0.998214  0.335097  1
  Si  Si31  1  0.999949  0.999504  0.666312  1
  Si  Si32  1  0.992688  0.340657  0.992701  1
  Si  Si33  1  0.998917  0.334394  0.335216  1
  Si  Si34  1  0.999947  0.333370  0.666366  1
  Si  Si35  1  0.000087  0.666930  0.000051  1
  Si  Si36  1  0.999989  0.667033  0.333706  1
  Si  Si37  1  0.000037  0.667011  0.666247  1
  Si  Si38  1  0.335118  0.998250  0.000806  1
  Si  Si39  1  0.333529  0.000020  0.333398  1
  Si  Si40  1  0.333331  0.999999  0.666440  1
  Si  Si41  1  0.335207  0.334438  0.998856  1
  Si  Si42  1  0.335153  0.332555  0.335087  1
  Si  Si43  1  0.333697  0.333391  0.666273  1
  Si  Si44  1  0.333673  0.667134  0.999853  1
  Si  Si45  1  0.333440  0.666839  0.333410  1
  Si  Si46  1  0.333350  0.666615  0.666589  1
  Si  Si47  1  0.666317  0.999565  0.999832  1
  Si  Si48  1  0.666603  0.000019  0.333312  1
  Si  Si49  1  0.666759  0.000124  0.666684  1
  Si  Si50  1  0.666342  0.333463  0.999921  1
  Si  Si51  1  0.666336  0.333475  0.333574  1
  Si  Si52  1  0.666313  0.333187  0.666290  1
  Si  Si53  1  0.666194  0.667113  0.000053  1
  Si  Si54  1  0.666761  0.666639  0.333232  1
  Si  Si55  1  0.666681  0.666618  0.666625  1
  Si  Si56  1  0.250217  0.083169  0.250180  1
  Si  Si57  1  0.250179  0.083274  0.583254  1
  Si  Si58  1  0.255535  0.077701  0.911081  1
  Si  Si59  1  0.255591  0.422243  0.255572  1
  Si  Si60  1  0.250130  0.416781  0.583354  1
  Si  Si61  1  0.250183  0.416851  0.916449  1
  Si  Si62  1  0.250254  0.750004  0.250172  1
  Si  Si63  1  0.250241  0.749945  0.583220  1
  Si  Si64  1  0.250084  0.750022  0.916445  1
  Si  Si65  1  0.583468  0.083218  0.250016  1
  Si  Si66  1  0.583405  0.083206  0.583307  1
  Si  Si67  1  0.583339  0.083176  0.916531  1
  Si  Si68  1  0.583365  0.416887  0.250041  1
  Si  Si69  1  0.583460  0.416794  0.583279  1
  Si  Si70  1  0.583193  0.416841  0.916540  1
  Si  Si71  1  0.583387  0.750063  0.250180  1
  Si  Si72  1  0.583350  0.750103  0.583307  1
  Si  Si73  1  0.583279  0.749986  0.916361  1
  Si  Si74  1  0.911112  0.077722  0.255556  1
  Si  Si75  1  0.916586  0.083086  0.583377  1
  Si  Si76  1  0.916494  0.083106  0.916456  1
  Si  Si77  1  0.916515  0.416823  0.250191  1
  Si  Si78  1  0.916426  0.416732  0.583362  1
  Si  Si79  1  0.911121  0.422210  0.911128  1
  Si  Si80  1  0.916624  0.749951  0.250138  1
  Si  Si81  1  0.916488  0.749949  0.583257  1
  Si  Si82  1  0.916552  0.749792  0.916596  1
  Si  Si83  1  0.992692  0.159312  0.174018  1
  Si  Si84  1  0.999972  0.166563  0.500316  1
  Si  Si85  1  0.998946  0.165518  0.831469  1
  Si  Si86  1  0.998932  0.501846  0.167802  1
  Si  Si87  1  0.999826  0.500285  0.500387  1
  Si  Si88  1  0.000821  0.501735  0.831585  1
  Si  Si89  1  0.000041  0.833006  0.166701  1
  Si  Si90  1  0.000186  0.832902  0.500406  1
  Si  Si91  1  0.999878  0.832786  0.833010  1
  Si  Si92  1  0.335238  0.165589  0.167774  1
  Si  Si93  1  0.333813  0.166630  0.500365  1
  Si  Si94  1  0.335058  0.167413  0.831537  1
  Si  Si95  1  0.335116  0.501789  0.165872  1
  Si  Si96  1  0.333345  0.499963  0.500139  1
  Si  Si97  1  0.333351  0.500112  0.833159  1
  Si  Si98  1  0.333766  0.833034  0.166813  1
  Si  Si99  1  0.333403  0.833347  0.499921  1
  Si  Si100  1  0.333362  0.833195  0.833270  1
  Si  Si101  1  0.666398  0.166699  0.166575  1
  Si  Si102  1  0.666327  0.166791  0.500376  1
  Si  Si103  1  0.666296  0.166590  0.833019  1
  Si  Si104  1  0.666279  0.500487  0.166700  1
  Si  Si105  1  0.666801  0.499878  0.499881  1
  Si  Si106  1  0.666413  0.499992  0.833319  1
  Si  Si107  1  0.666311  0.832954  0.166553  1
  Si  Si108  1  0.666783  0.833397  0.499954  1
  Si  Si109  1  0.666730  0.833307  0.833298  1
  Si  Si110  1  0.083384  0.249948  0.256261  1
  Si  Si111  1  0.083250  0.250043  0.583270  1
  Si  Si112  1  0.083344  0.249981  0.910477  1
  Si  Si113  1  0.083439  0.584314  0.250435  1
  Si  Si114  1  0.083242  0.583594  0.583302  1
  Si  Si115  1  0.083324  0.584265  0.916224  1
  Si  Si116  1  0.083341  0.915670  0.250484  1
  Si  Si117  1  0.083452  0.916307  0.583331  1
  Si  Si118  1  0.083367  0.915629  0.916168  1
  Si  Si119  1  0.417697  0.250086  0.250421  1
  Si  Si120  1  0.417063  0.250043  0.583339  1
  Si  Si121  1  0.417605  0.249900  0.916169  1
  Si  Si122  1  0.417628  0.584284  0.250263  1
  Si  Si123  1  0.416757  0.583266  0.583354  1
  Si  Si124  1  0.416578  0.583456  0.916523  1
  Si  Si125  1  0.416816  0.916747  0.250026  1
  Si  Si126  1  0.416727  0.916733  0.583147  1
  Si  Si127  1  0.417592  0.915767  0.916370  1
  Si  Si128  1  0.749077  0.249951  0.250367  1
  Si  Si129  1  0.749727  0.249912  0.583404  1
  Si  Si130  1  0.749041  0.250066  0.916265  1
  Si  Si131  1  0.750056  0.583393  0.249925  1
  Si  Si132  1  0.749982  0.583333  0.583157  1
  Si  Si133  1  0.748998  0.584231  0.916389  1
  Si  Si134  1  0.749149  0.915731  0.250263  1
  Si  Si135  1  0.750041  0.916651  0.583478  1
  Si  Si136  1  0.750016  0.916499  0.916626  1
  Si  Si137  1  0.167777  0.998144  0.167788  1
  Si  Si138  1  0.166874  0.999603  0.500349  1
  Si  Si139  1  0.165851  0.998172  0.831515  1
  Si  Si140  1  0.174025  0.340621  0.174022  1
  Si  Si141  1  0.166709  0.333368  0.500307  1
  Si  Si142  1  0.167781  0.334402  0.831466  1
  Si  Si143  1  0.166801  0.666988  0.166735  1
  Si  Si144  1  0.166550  0.666996  0.500390  1
  Si  Si145  1  0.166761  0.666999  0.832910  1
  Si  Si146  1  0.500453  0.999654  0.166710  1
  Si  Si147  1  0.500031  0.000156  0.499926  1
  Si  Si148  1  0.500166  0.999983  0.833286  1
  Si  Si149  1  0.500319  0.333428  0.166645  1
  Si  Si150  1  0.500504  0.333212  0.500360  1
  Si  Si151  1  0.500318  0.333430  0.832942  1
  Si  Si152  1  0.500393  0.667178  0.166562  1
  Si  Si153  1  0.500071  0.666616  0.499948  1
  Si  Si154  1  0.499915  0.666640  0.833212  1
  Si  Si155  1  0.831590  0.998210  0.165819  1
  Si  Si156  1  0.833357  0.999952  0.500143  1
  Si  Si157  1  0.833275  0.999827  0.833270  1
  Si  Si158  1  0.831485  0.334484  0.167712  1
  Si  Si159  1  0.832951  0.333334  0.500390  1
  Si  Si160  1  0.831590  0.332504  0.831596  1
  Si  Si161  1  0.833031  0.667059  0.166730  1
  Si  Si162  1  0.833423  0.666567  0.499887  1
  Si  Si163  1  0.833291  0.666730  0.833303  1
  Si  Si164  1  0.083306  0.077064  0.083313  1
  Si  Si165  1  0.083313  0.082840  0.417645  1
  Si  Si166  1  0.083408  0.082852  0.748978  1
  Si  Si167  1  0.083361  0.422848  0.083357  1
  Si  Si168  1  0.083382  0.417103  0.417644  1
  Si  Si169  1  0.083294  0.417091  0.749033  1
  Si  Si170  1  0.083483  0.750010  0.083368  1
  Si  Si171  1  0.083424  0.750000  0.416977  1
  Si  Si172  1  0.083301  0.749912  0.749650  1
  Si  Si173  1  0.417659  0.082912  0.083274  1
  Si  Si174  1  0.416818  0.083473  0.416625  1
  Si  Si175  1  0.417574  0.083041  0.749044  1
  Si  Si176  1  0.417610  0.417152  0.083348  1
  Si  Si177  1  0.417648  0.416937  0.417579  1
  Si  Si178  1  0.416625  0.416661  0.749918  1
  Si  Si179  1  0.416962  0.750089  0.083300  1
  Si  Si180  1  0.416872  0.750130  0.416669  1
  Si  Si181  1  0.416672  0.749961  0.749823  1
  Si  Si182  1  0.749034  0.082845  0.083324  1
  Si  Si183  1  0.749139  0.083074  0.417587  1
  Si  Si184  1  0.750016  0.083319  0.750098  1
  Si  Si185  1  0.749011  0.417184  0.083255  1
  Si  Si186  1  0.750079  0.416586  0.416598  1
  Si  Si187  1  0.749046  0.416904  0.749155  1
  Si  Si188  1  0.749671  0.749969  0.083314  1
  Si  Si189  1  0.750042  0.749867  0.416656  1
  Si  Si190  1  0.750030  0.750029  0.749889  1
  Si  Si191  1  0.173996  0.159282  0.992675  1
  Si  Si192  1  0.167831  0.165538  0.335261  1
  Si  Si193  1  0.166659  0.166666  0.666272  1
  Si  Si194  1  0.167813  0.501849  0.998925  1
  Si  Si195  1  0.165869  0.501751  0.335097  1
  Si  Si196  1  0.166730  0.500370  0.666251  1
  Si  Si197  1  0.166740  0.833059  0.999946  1
  Si  Si198  1  0.166889  0.832962  0.333727  1
  Si  Si199  1  0.166615  0.832799  0.666220  1
  Si  Si200  1  0.500327  0.166658  0.999945  1
  Si  Si201  1  0.500537  0.166611  0.333605  1
  Si  Si202  1  0.500430  0.166779  0.666283  1
  Si  Si203  1  0.500255  0.500491  0.999845  1
  Si  Si204  1  0.500204  0.500044  0.333340  1
  Si  Si205  1  0.499975  0.499838  0.666614  1
  Si  Si206  1  0.500422  0.832936  0.000033  1
  Si  Si207  1  0.500091  0.833466  0.333298  1
  Si  Si208  1  0.499993  0.833488  0.666664  1
  Si  Si209  1  0.831507  0.165545  0.998897  1
  Si  Si210  1  0.831590  0.167471  0.335070  1
  Si  Si211  1  0.833029  0.166494  0.666340  1
  Si  Si212  1  0.831570  0.501792  0.000772  1
  Si  Si213  1  0.833279  0.500068  0.333360  1
  Si  Si214  1  0.833239  0.499984  0.666529  1
  Si  Si215  1  0.832997  0.832842  0.999889  1
  Si  Si216  1  0.833398  0.833139  0.333324  1
  Si  Si217  1  0.833433  0.833318  0.666667  1