# generated using pymatgen
data_ScSi216
_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   ScSi216
_chemical_formula_sum   'Sc1 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
  Sc  Sc1  1  0.000190  0.333155  0.166494  1
  Si  Si2  1  0.251754  0.248541  0.081873  1
  Si  Si3  1  0.251869  0.250980  0.418170  1
  Si  Si4  1  0.250627  0.249533  0.749549  1
  Si  Si5  1  0.251868  0.584837  0.084313  1
  Si  Si6  1  0.250792  0.583648  0.416981  1
  Si  Si7  1  0.250353  0.583337  0.749544  1
  Si  Si8  1  0.250622  0.916218  0.082869  1
  Si  Si9  1  0.250353  0.916211  0.416671  1
  Si  Si10  1  0.250340  0.916366  0.749701  1
  Si  Si11  1  0.582956  0.249697  0.083030  1
  Si  Si12  1  0.583209  0.249478  0.416965  1
  Si  Si13  1  0.583174  0.249980  0.749492  1
  Si  Si14  1  0.583208  0.583632  0.082811  1
  Si  Si15  1  0.583218  0.583267  0.416600  1
  Si  Si16  1  0.583458  0.583291  0.749668  1
  Si  Si17  1  0.583174  0.916159  0.083314  1
  Si  Si18  1  0.583457  0.916337  0.416622  1
  Si  Si19  1  0.583506  0.916382  0.749727  1
  Si  Si20  1  0.910979  0.243976  0.077309  1
  Si  Si21  1  0.915575  0.248563  0.418055  1
  Si  Si22  1  0.916755  0.249684  0.749255  1
  Si  Si23  1  0.915576  0.584720  0.081897  1
  Si  Si24  1  0.917985  0.584852  0.418184  1
  Si  Si25  1  0.916585  0.583593  0.749463  1
  Si  Si26  1  0.916756  0.915923  0.083018  1
  Si  Si27  1  0.916585  0.916129  0.416928  1
  Si  Si28  1  0.916976  0.916197  0.749530  1
  Si  Si29  1  0.999952  0.998707  0.999502  1
  Si  Si30  1  0.000425  0.998649  0.333466  1
  Si  Si31  1  0.000174  0.999641  0.666521  1
  Si  Si32  1  0.000197  0.333141  0.994706  1
  Si  Si33  1  0.000160  0.333172  0.338228  1
  Si  Si34  1  0.000220  0.333114  0.666504  1
  Si  Si35  1  0.000378  0.667620  0.999489  1
  Si  Si36  1  0.999983  0.667639  0.333501  1
  Si  Si37  1  0.000198  0.666686  0.666469  1
  Si  Si38  1  0.333710  0.999622  0.999647  1
  Si  Si39  1  0.334308  0.999024  0.333725  1
  Si  Si40  1  0.333723  0.999607  0.666548  1
  Si  Si41  1  0.334627  0.333379  0.999500  1
  Si  Si42  1  0.334686  0.332910  0.333468  1
  Si  Si43  1  0.333691  0.333159  0.666518  1
  Si  Si44  1  0.334341  0.667323  0.999269  1
  Si  Si45  1  0.333757  0.666625  0.333300  1
  Si  Si46  1  0.333725  0.666625  0.666382  1
  Si  Si47  1  0.666007  0.998991  0.999269  1
  Si  Si48  1  0.666707  0.999577  0.333300  1
  Si  Si49  1  0.666707  0.999602  0.666383  1
  Si  Si50  1  0.665711  0.332956  0.999489  1
  Si  Si51  1  0.665692  0.333354  0.333502  1
  Si  Si52  1  0.666647  0.333137  0.666467  1
  Si  Si53  1  0.666721  0.666609  0.999603  1
  Si  Si54  1  0.666009  0.667335  0.333730  1
  Si  Si55  1  0.666704  0.666629  0.666512  1
  Si  Si56  1  0.251821  0.081512  0.248690  1
  Si  Si57  1  0.250367  0.082967  0.583443  1
  Si  Si58  1  0.250775  0.082560  0.915893  1
  Si  Si59  1  0.251806  0.417729  0.251063  1
  Si  Si60  1  0.250682  0.416794  0.583439  1
  Si  Si61  1  0.251822  0.415356  0.914844  1
  Si  Si62  1  0.250681  0.750106  0.250127  1
  Si  Si63  1  0.250392  0.749838  0.583173  1
  Si  Si64  1  0.250368  0.750109  0.916300  1
  Si  Si65  1  0.583227  0.082651  0.250127  1
  Si  Si66  1  0.583495  0.082938  0.583174  1
  Si  Si67  1  0.583223  0.082964  0.916298  1
  Si  Si68  1  0.582952  0.416525  0.249852  1
  Si  Si69  1  0.583191  0.416309  0.583476  1
  Si  Si70  1  0.583226  0.416795  0.915984  1
  Si  Si71  1  0.583193  0.750145  0.249642  1
  Si  Si72  1  0.583556  0.749773  0.583097  1
  Si  Si73  1  0.583493  0.749835  0.916275  1
  Si  Si74  1  0.915605  0.081529  0.251064  1
  Si  Si75  1  0.916540  0.082651  0.583442  1
  Si  Si76  1  0.917978  0.081510  0.914844  1
  Si  Si77  1  0.910985  0.422349  0.255682  1
  Si  Si78  1  0.916806  0.416528  0.583716  1
  Si  Si79  1  0.915605  0.417729  0.914861  1
  Si  Si80  1  0.916808  0.750382  0.249859  1
  Si  Si81  1  0.917027  0.750147  0.583481  1
  Si  Si82  1  0.916539  0.750108  0.915984  1
  Si  Si83  1  0.000198  0.161374  0.166474  1
  Si  Si84  1  0.000378  0.166157  0.500953  1
  Si  Si85  1  0.999952  0.166168  0.832040  1
  Si  Si86  1  0.000159  0.504895  0.166505  1
  Si  Si87  1  0.999982  0.500169  0.500972  1
  Si  Si88  1  0.000426  0.500131  0.831981  1
  Si  Si89  1  0.000221  0.833172  0.166447  1
  Si  Si90  1  0.000198  0.833135  0.500019  1
  Si  Si91  1  0.000173  0.833188  0.832974  1
  Si  Si92  1  0.334626  0.166166  0.166712  1
  Si  Si93  1  0.334340  0.165934  0.500658  1
  Si  Si94  1  0.333713  0.166310  0.832955  1
  Si  Si95  1  0.334685  0.500135  0.166243  1
  Si  Si96  1  0.333759  0.499968  0.499959  1
  Si  Si97  1  0.334308  0.500392  0.832357  1
  Si  Si98  1  0.333690  0.833187  0.166492  1
  Si  Si99  1  0.333722  0.833047  0.499958  1
  Si  Si100  1  0.333725  0.833214  0.832940  1
  Si  Si101  1  0.665710  0.166157  0.166288  1
  Si  Si102  1  0.666721  0.166268  0.499943  1
  Si  Si103  1  0.666007  0.165935  0.832325  1
  Si  Si104  1  0.665692  0.500170  0.166686  1
  Si  Si105  1  0.666008  0.500397  0.500668  1
  Si  Si106  1  0.666706  0.499969  0.832909  1
  Si  Si107  1  0.666648  0.833135  0.166470  1
  Si  Si108  1  0.666709  0.833186  0.499955  1
  Si  Si109  1  0.666716  0.833040  0.832944  1
  Si  Si110  1  0.089343  0.243992  0.255674  1
  Si  Si111  1  0.083635  0.249698  0.583711  1
  Si  Si112  1  0.084797  0.248534  0.914914  1
  Si  Si113  1  0.084771  0.584720  0.251092  1
  Si  Si114  1  0.083853  0.583632  0.583460  1
  Si  Si115  1  0.082357  0.584835  0.914801  1
  Si  Si116  1  0.083648  0.915922  0.249912  1
  Si  Si117  1  0.083352  0.916159  0.583494  1
  Si  Si118  1  0.083794  0.916218  0.916047  1
  Si  Si119  1  0.417412  0.249685  0.249911  1
  Si  Si120  1  0.417177  0.249981  0.583493  1
  Si  Si121  1  0.417117  0.249536  0.916042  1
  Si  Si122  1  0.417209  0.583591  0.250086  1
  Si  Si123  1  0.416998  0.583287  0.583214  1
  Si  Si124  1  0.417123  0.583338  0.916308  1
  Si  Si125  1  0.417137  0.916197  0.249688  1
  Si  Si126  1  0.416943  0.916387  0.583169  1
  Si  Si127  1  0.416969  0.916366  0.916328  1
  Si  Si128  1  0.748613  0.248563  0.251090  1
  Si  Si129  1  0.749703  0.249480  0.583460  1
  Si  Si130  1  0.748496  0.250978  0.914798  1
  Si  Si131  1  0.748483  0.584852  0.248682  1
  Si  Si132  1  0.750068  0.583275  0.583461  1
  Si  Si133  1  0.749687  0.583648  0.915877  1
  Si  Si134  1  0.749742  0.916126  0.250085  1
  Si  Si135  1  0.750043  0.916336  0.583209  1
  Si  Si136  1  0.749999  0.916211  0.916316  1
  Si  Si137  1  0.167165  0.998708  0.166716  1
  Si  Si138  1  0.167398  0.998992  0.500658  1
  Si  Si139  1  0.167017  0.999622  0.832957  1
  Si  Si140  1  0.171957  0.333136  0.166470  1
  Si  Si141  1  0.167174  0.332957  0.500953  1
  Si  Si142  1  0.167166  0.333381  0.832039  1
  Si  Si143  1  0.167175  0.667620  0.166289  1
  Si  Si144  1  0.167066  0.666612  0.499945  1
  Si  Si145  1  0.167397  0.667323  0.832325  1
  Si  Si146  1  0.500145  0.999642  0.166492  1
  Si  Si147  1  0.500281  0.999607  0.499958  1
  Si  Si148  1  0.500120  0.999604  0.832940  1
  Si  Si149  1  0.500158  0.333113  0.166444  1
  Si  Si150  1  0.500197  0.333136  0.500017  1
  Si  Si151  1  0.500145  0.333159  0.832975  1
  Si  Si152  1  0.500198  0.666684  0.166471  1
  Si  Si153  1  0.500140  0.666616  0.499948  1
  Si  Si154  1  0.500283  0.666622  0.832940  1
  Si  Si155  1  0.833200  0.998647  0.166244  1
  Si  Si156  1  0.833365  0.999576  0.499958  1
  Si  Si157  1  0.832942  0.999025  0.832358  1
  Si  Si158  1  0.828430  0.333173  0.166505  1
  Si  Si159  1  0.833165  0.333352  0.500974  1
  Si  Si160  1  0.833200  0.332910  0.831980  1
  Si  Si161  1  0.833165  0.667641  0.166685  1
  Si  Si162  1  0.832948  0.667330  0.500665  1
  Si  Si163  1  0.833365  0.666625  0.832908  1
  Si  Si164  1  0.084796  0.081584  0.081866  1
  Si  Si165  1  0.082357  0.081467  0.418169  1
  Si  Si166  1  0.083796  0.082709  0.749550  1
  Si  Si167  1  0.089346  0.422343  0.077321  1
  Si  Si168  1  0.084770  0.417760  0.418055  1
  Si  Si169  1  0.083650  0.416577  0.749254  1
  Si  Si170  1  0.083635  0.750377  0.083031  1
  Si  Si171  1  0.083854  0.750127  0.416965  1
  Si  Si172  1  0.083353  0.750160  0.749494  1
  Si  Si173  1  0.417117  0.082709  0.082868  1
  Si  Si174  1  0.417122  0.082975  0.416671  1
  Si  Si175  1  0.416971  0.082991  0.749700  1
  Si  Si176  1  0.417412  0.416577  0.083017  1
  Si  Si177  1  0.417210  0.416752  0.416925  1
  Si  Si178  1  0.417138  0.416356  0.749529  1
  Si  Si179  1  0.417176  0.750160  0.083316  1
  Si  Si180  1  0.416996  0.749880  0.416620  1
  Si  Si181  1  0.416944  0.749833  0.749722  1
  Si  Si182  1  0.748496  0.081465  0.084312  1
  Si  Si183  1  0.749686  0.082544  0.416981  1
  Si  Si184  1  0.749997  0.082980  0.749543  1
  Si  Si185  1  0.748613  0.417757  0.081897  1
  Si  Si186  1  0.748482  0.415348  0.418186  1
  Si  Si187  1  0.749740  0.416752  0.749462  1
  Si  Si188  1  0.749703  0.750127  0.082814  1
  Si  Si189  1  0.750073  0.750122  0.416604  1
  Si  Si190  1  0.750045  0.749873  0.749668  1
  Si  Si191  1  0.167454  0.165881  0.999212  1
  Si  Si192  1  0.172006  0.161327  0.338369  1
  Si  Si193  1  0.167086  0.166246  0.666614  1
  Si  Si194  1  0.172005  0.505035  0.994661  1
  Si  Si195  1  0.167429  0.500337  0.333671  1
  Si  Si196  1  0.167114  0.500067  0.666375  1
  Si  Si197  1  0.167086  0.833281  0.999580  1
  Si  Si198  1  0.167112  0.833044  0.333400  1
  Si  Si199  1  0.167126  0.833089  0.666422  1
  Si  Si200  1  0.500051  0.166245  0.999578  1
  Si  Si201  1  0.500290  0.166217  0.333400  1
  Si  Si202  1  0.500244  0.166208  0.666421  1
  Si  Si203  1  0.500290  0.500068  0.999550  1
  Si  Si204  1  0.500098  0.500002  0.333335  1
  Si  Si205  1  0.500183  0.500038  0.666487  1
  Si  Si206  1  0.500245  0.833087  0.999542  1
  Si  Si207  1  0.500181  0.833153  0.333371  1
  Si  Si208  1  0.500268  0.833062  0.666396  1
  Si  Si209  1  0.828300  0.161333  0.994666  1
  Si  Si210  1  0.832997  0.165904  0.333672  1
  Si  Si211  1  0.833265  0.166219  0.666375  1
  Si  Si212  1  0.832998  0.500338  0.999236  1
  Si  Si213  1  0.828313  0.505020  0.338352  1
  Si  Si214  1  0.833331  0.500005  0.666571  1
  Si  Si215  1  0.833266  0.833043  0.999554  1
  Si  Si216  1  0.833333  0.833238  0.333337  1
  Si  Si217  1  0.833291  0.833153  0.666486  1
