# 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  0.083295  0.250008  0.083312  1
  Si  Si2  1  0.256507  0.249998  0.083340  1
  Si  Si3  1  0.250626  0.250205  0.417877  1
  Si  Si4  1  0.250596  0.249799  0.748628  1
  Si  Si5  1  0.250589  0.584589  0.083567  1
  Si  Si6  1  0.250504  0.584524  0.417783  1
  Si  Si7  1  0.250243  0.583527  0.749724  1
  Si  Si8  1  0.250615  0.915401  0.083107  1
  Si  Si9  1  0.250268  0.916439  0.416875  1
  Si  Si10  1  0.250501  0.915587  0.748828  1
  Si  Si11  1  0.583227  0.250027  0.083215  1
  Si  Si12  1  0.583304  0.250058  0.417155  1
  Si  Si13  1  0.583270  0.250047  0.749541  1
  Si  Si14  1  0.583341  0.583760  0.083357  1
  Si  Si15  1  0.583573  0.583501  0.416835  1
  Si  Si16  1  0.583169  0.583663  0.749910  1
  Si  Si17  1  0.583282  0.916246  0.083349  1
  Si  Si18  1  0.583213  0.916397  0.416866  1
  Si  Si19  1  0.583508  0.916416  0.749872  1
  Si  Si20  1  0.910075  0.250030  0.083345  1
  Si  Si21  1  0.915964  0.249818  0.417917  1
  Si  Si22  1  0.916013  0.250201  0.748684  1
  Si  Si23  1  0.916088  0.584591  0.083050  1
  Si  Si24  1  0.916487  0.583590  0.416964  1
  Si  Si25  1  0.916205  0.584517  0.748883  1
  Si  Si26  1  0.916032  0.915409  0.083590  1
  Si  Si27  1  0.916086  0.915529  0.417752  1
  Si  Si28  1  0.916518  0.916561  0.749802  1
  Si  Si29  1  0.998599  0.997685  0.998659  1
  Si  Si30  1  0.000637  0.997882  0.335425  1
  Si  Si31  1  0.999732  0.999435  0.666148  1
  Si  Si32  1  0.992273  0.341036  0.992282  1
  Si  Si33  1  0.998571  0.334716  0.335654  1
  Si  Si34  1  0.999842  0.333474  0.666061  1
  Si  Si35  1  0.999927  0.667249  0.999827  1
  Si  Si36  1  0.999702  0.667169  0.334006  1
  Si  Si37  1  0.999993  0.667252  0.666162  1
  Si  Si38  1  0.335414  0.997896  0.000626  1
  Si  Si39  1  0.333734  0.999581  0.333679  1
  Si  Si40  1  0.333619  0.999763  0.666341  1
  Si  Si41  1  0.335620  0.334698  0.998632  1
  Si  Si42  1  0.335438  0.332697  0.335410  1
  Si  Si43  1  0.333869  0.333632  0.666089  1
  Si  Si44  1  0.333877  0.667113  0.999745  1
  Si  Si45  1  0.333629  0.666984  0.333595  1
  Si  Si46  1  0.333628  0.666748  0.666545  1
  Si  Si47  1  0.666199  0.999405  0.999753  1
  Si  Si48  1  0.666279  0.999754  0.333572  1
  Si  Si49  1  0.666588  0.999807  0.666659  1
  Si  Si50  1  0.666037  0.333547  0.999766  1
  Si  Si51  1  0.666231  0.333653  0.334010  1
  Si  Si52  1  0.666116  0.333404  0.666177  1
  Si  Si53  1  0.666162  0.667161  0.000009  1
  Si  Si54  1  0.666696  0.666702  0.333502  1
  Si  Si55  1  0.666652  0.666802  0.666772  1
  Si  Si56  1  0.250371  0.082945  0.250392  1
  Si  Si57  1  0.250325  0.083053  0.583223  1
  Si  Si58  1  0.256089  0.077251  0.910518  1
  Si  Si59  1  0.256066  0.422805  0.256114  1
  Si  Si60  1  0.250252  0.417013  0.583282  1
  Si  Si61  1  0.250331  0.417023  0.916280  1
  Si  Si62  1  0.250321  0.750107  0.250347  1
  Si  Si63  1  0.250450  0.750072  0.583317  1
  Si  Si64  1  0.250281  0.749932  0.916352  1
  Si  Si65  1  0.583156  0.083094  0.250323  1
  Si  Si66  1  0.583352  0.083025  0.583390  1
  Si  Si67  1  0.583410  0.083047  0.916367  1
  Si  Si68  1  0.583474  0.416957  0.250280  1
  Si  Si69  1  0.583322  0.417105  0.583407  1
  Si  Si70  1  0.583146  0.417016  0.916352  1
  Si  Si71  1  0.583417  0.749963  0.250302  1
  Si  Si72  1  0.583477  0.749993  0.583417  1
  Si  Si73  1  0.583334  0.750042  0.916417  1
  Si  Si74  1  0.910515  0.077253  0.256130  1
  Si  Si75  1  0.916297  0.083039  0.583376  1
  Si  Si76  1  0.916264  0.083015  0.916347  1
  Si  Si77  1  0.916266  0.417086  0.250379  1
  Si  Si78  1  0.916400  0.417033  0.583308  1
  Si  Si79  1  0.910566  0.422781  0.910487  1
  Si  Si80  1  0.916360  0.749911  0.250281  1
  Si  Si81  1  0.916332  0.750137  0.583404  1
  Si  Si82  1  0.916468  0.750155  0.916386  1
  Si  Si83  1  0.992262  0.158987  0.174377  1
  Si  Si84  1  0.999744  0.166451  0.500467  1
  Si  Si85  1  0.998584  0.165318  0.830996  1
  Si  Si86  1  0.998632  0.502358  0.168042  1
  Si  Si87  1  0.999760  0.500684  0.500506  1
  Si  Si88  1  0.000722  0.502109  0.831176  1
  Si  Si89  1  0.999848  0.832780  0.166861  1
  Si  Si90  1  0.999942  0.832900  0.500494  1
  Si  Si91  1  0.999784  0.832947  0.832693  1
  Si  Si92  1  0.335629  0.165295  0.168039  1
  Si  Si93  1  0.333947  0.166405  0.500401  1
  Si  Si94  1  0.335412  0.167347  0.831149  1
  Si  Si95  1  0.335435  0.502123  0.166017  1
  Si  Si96  1  0.333612  0.500309  0.500238  1
  Si  Si97  1  0.333662  0.500367  0.832953  1
  Si  Si98  1  0.333929  0.832868  0.166908  1
  Si  Si99  1  0.333711  0.833276  0.500063  1
  Si  Si100  1  0.333547  0.833082  0.833066  1
  Si  Si101  1  0.665991  0.166561  0.166823  1
  Si  Si102  1  0.666128  0.166690  0.500532  1
  Si  Si103  1  0.666164  0.166444  0.832715  1
  Si  Si104  1  0.666285  0.500616  0.166940  1
  Si  Si105  1  0.666669  0.500261  0.500178  1
  Si  Si106  1  0.666313  0.500310  0.833118  1
  Si  Si107  1  0.666159  0.832843  0.166640  1
  Si  Si108  1  0.666622  0.833245  0.500058  1
  Si  Si109  1  0.666650  0.833271  0.833237  1
  Si  Si110  1  0.083290  0.250027  0.256540  1
  Si  Si111  1  0.083260  0.249959  0.583186  1
  Si  Si112  1  0.083311  0.250008  0.910091  1
  Si  Si113  1  0.083493  0.584642  0.250673  1
  Si  Si114  1  0.083384  0.583881  0.583338  1
  Si  Si115  1  0.083187  0.584631  0.915980  1
  Si  Si116  1  0.083139  0.915405  0.250640  1
  Si  Si117  1  0.083358  0.916255  0.583272  1
  Si  Si118  1  0.083546  0.915442  0.916056  1
  Si  Si119  1  0.417918  0.250211  0.250615  1
  Si  Si120  1  0.417116  0.250041  0.583263  1
  Si  Si121  1  0.417867  0.249827  0.915975  1
  Si  Si122  1  0.417828  0.584477  0.250517  1
  Si  Si123  1  0.416963  0.583587  0.583343  1
  Si  Si124  1  0.416791  0.583550  0.916495  1
  Si  Si125  1  0.416876  0.916421  0.250143  1
  Si  Si126  1  0.417002  0.916467  0.583294  1
  Si  Si127  1  0.417794  0.915556  0.916133  1
  Si  Si128  1  0.748663  0.249862  0.250590  1
  Si  Si129  1  0.749516  0.250061  0.583349  1
  Si  Si130  1  0.748702  0.250234  0.916030  1
  Si  Si131  1  0.749928  0.583530  0.250154  1
  Si  Si132  1  0.749822  0.583622  0.583398  1
  Si  Si133  1  0.748885  0.584522  0.916133  1
  Si  Si134  1  0.748806  0.915540  0.250518  1
  Si  Si135  1  0.749736  0.916528  0.583403  1
  Si  Si136  1  0.749849  0.916513  0.916536  1
  Si  Si137  1  0.168036  0.997672  0.168033  1
  Si  Si138  1  0.166995  0.999399  0.500405  1
  Si  Si139  1  0.165975  0.997928  0.831188  1
  Si  Si140  1  0.174321  0.341046  0.174347  1
  Si  Si141  1  0.166787  0.333491  0.500459  1
  Si  Si142  1  0.168032  0.334681  0.830951  1
  Si  Si143  1  0.166869  0.667219  0.166923  1
  Si  Si144  1  0.166749  0.667269  0.500516  1
  Si  Si145  1  0.167000  0.667132  0.832641  1
  Si  Si146  1  0.500399  0.999436  0.166933  1
  Si  Si147  1  0.500145  0.999802  0.500096  1
  Si  Si148  1  0.500336  0.999745  0.833073  1
  Si  Si149  1  0.500551  0.333511  0.166826  1
  Si  Si150  1  0.500520  0.333464  0.500529  1
  Si  Si151  1  0.500356  0.333663  0.832664  1
  Si  Si152  1  0.500529  0.667170  0.166689  1
  Si  Si153  1  0.500273  0.666733  0.500054  1
  Si  Si154  1  0.500009  0.666833  0.833229  1
  Si  Si155  1  0.831186  0.997905  0.166035  1
  Si  Si156  1  0.833021  0.999774  0.500242  1
  Si  Si157  1  0.832978  0.999676  0.832989  1
  Si  Si158  1  0.830968  0.334761  0.168017  1
  Si  Si159  1  0.832755  0.333652  0.500516  1
  Si  Si160  1  0.831196  0.332664  0.831182  1
  Si  Si161  1  0.832789  0.667107  0.166864  1
  Si  Si162  1  0.833151  0.666797  0.500191  1
  Si  Si163  1  0.833171  0.667031  0.833121  1
  Si  Si164  1  0.083311  0.076790  0.083353  1
  Si  Si165  1  0.083116  0.082678  0.417906  1
  Si  Si166  1  0.083493  0.082747  0.748704  1
  Si  Si167  1  0.083299  0.423223  0.083316  1
  Si  Si168  1  0.083470  0.417325  0.417926  1
  Si  Si169  1  0.083162  0.417281  0.748665  1
  Si  Si170  1  0.083408  0.749991  0.083424  1
  Si  Si171  1  0.083329  0.750061  0.417157  1
  Si  Si172  1  0.083396  0.750058  0.749518  1
  Si  Si173  1  0.417877  0.082718  0.083099  1
  Si  Si174  1  0.416862  0.083087  0.416886  1
  Si  Si175  1  0.417827  0.082821  0.748858  1
  Si  Si176  1  0.417893  0.417294  0.083549  1
  Si  Si177  1  0.417823  0.417216  0.417752  1
  Si  Si178  1  0.416753  0.416871  0.749718  1
  Si  Si179  1  0.417106  0.749970  0.083331  1
  Si  Si180  1  0.417011  0.750049  0.416877  1
  Si  Si181  1  0.416876  0.749951  0.749805  1
  Si  Si182  1  0.748663  0.082728  0.083599  1
  Si  Si183  1  0.748772  0.082854  0.417775  1
  Si  Si184  1  0.749781  0.083187  0.749847  1
  Si  Si185  1  0.748720  0.417316  0.083055  1
  Si  Si186  1  0.749840  0.416889  0.416952  1
  Si  Si187  1  0.748803  0.417212  0.748906  1
  Si  Si188  1  0.749567  0.750003  0.083317  1
  Si  Si189  1  0.749820  0.749857  0.416901  1
  Si  Si190  1  0.749883  0.750212  0.749883  1
  Si  Si191  1  0.174325  0.158981  0.992298  1
  Si  Si192  1  0.168002  0.165303  0.335633  1
  Si  Si193  1  0.166782  0.166500  0.666022  1
  Si  Si194  1  0.168011  0.502334  0.998619  1
  Si  Si195  1  0.165958  0.502147  0.335465  1
  Si  Si196  1  0.166958  0.500628  0.666158  1
  Si  Si197  1  0.166819  0.832770  0.999833  1
  Si  Si198  1  0.166950  0.832905  0.333977  1
  Si  Si199  1  0.166735  0.832874  0.666100  1
  Si  Si200  1  0.500463  0.166500  0.999756  1
  Si  Si201  1  0.500390  0.166433  0.334008  1
  Si  Si202  1  0.500468  0.166685  0.666135  1
  Si  Si203  1  0.500385  0.500644  0.999753  1
  Si  Si204  1  0.500363  0.500256  0.333553  1
  Si  Si205  1  0.500043  0.500300  0.666657  1
  Si  Si206  1  0.500456  0.832862  0.000009  1
  Si  Si207  1  0.500112  0.833208  0.333473  1
  Si  Si208  1  0.500175  0.833244  0.666643  1
  Si  Si209  1  0.830931  0.165332  0.998679  1
  Si  Si210  1  0.831125  0.167373  0.335417  1
  Si  Si211  1  0.832662  0.166398  0.666196  1
  Si  Si212  1  0.831237  0.502121  0.000596  1
  Si  Si213  1  0.832998  0.500415  0.333789  1
  Si  Si214  1  0.833096  0.500265  0.666457  1
  Si  Si215  1  0.832763  0.832896  0.999745  1
  Si  Si216  1  0.833031  0.833005  0.333551  1
  Si  Si217  1  0.833107  0.833403  0.666618  1