# 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  0.000153  0.333176  0.166361  1
  Si  Si2  1  0.250947  0.249072  0.082421  1
  Si  Si3  1  0.251528  0.250940  0.417829  1
  Si  Si4  1  0.250427  0.249746  0.749476  1
  Si  Si5  1  0.251351  0.584265  0.084411  1
  Si  Si6  1  0.250309  0.583168  0.416514  1
  Si  Si7  1  0.250045  0.582978  0.749790  1
  Si  Si8  1  0.250363  0.916258  0.083078  1
  Si  Si9  1  0.250111  0.916378  0.416447  1
  Si  Si10  1  0.250116  0.916385  0.749916  1
  Si  Si11  1  0.583427  0.249895  0.083141  1
  Si  Si12  1  0.583236  0.249703  0.416692  1
  Si  Si13  1  0.583436  0.250023  0.749640  1
  Si  Si14  1  0.583213  0.583432  0.083027  1
  Si  Si15  1  0.583430  0.583042  0.416428  1
  Si  Si16  1  0.583505  0.583008  0.749786  1
  Si  Si17  1  0.583308  0.916271  0.083377  1
  Si  Si18  1  0.583585  0.916532  0.416325  1
  Si  Si19  1  0.583690  0.916568  0.749840  1
  Si  Si20  1  0.911775  0.245150  0.077466  1
  Si  Si21  1  0.916201  0.249212  0.417029  1
  Si  Si22  1  0.916928  0.249905  0.749626  1
  Si  Si23  1  0.915967  0.584084  0.082332  1
  Si  Si24  1  0.918007  0.584452  0.417765  1
  Si  Si25  1  0.916786  0.583453  0.749387  1
  Si  Si26  1  0.916967  0.916295  0.083216  1
  Si  Si27  1  0.916847  0.916218  0.416662  1
  Si  Si28  1  0.917096  0.916387  0.749631  1
  Si  Si29  1  0.000368  0.999173  0.999722  1
  Si  Si30  1  0.000117  0.999128  0.333189  1
  Si  Si31  1  0.000219  0.999742  0.666372  1
  Si  Si32  1  0.000177  0.333197  0.994305  1
  Si  Si33  1  0.000278  0.333082  0.336213  1
  Si  Si34  1  0.000246  0.333087  0.666345  1
  Si  Si35  1  0.999955  0.667115  0.999634  1
  Si  Si36  1  0.000274  0.667210  0.333251  1
  Si  Si37  1  0.000209  0.666581  0.666303  1
  Si  Si38  1  0.333556  0.999777  0.999811  1
  Si  Si39  1  0.334107  0.999237  0.333359  1
  Si  Si40  1  0.333626  0.999703  0.666629  1
  Si  Si41  1  0.334157  0.332962  0.999729  1
  Si  Si42  1  0.334203  0.333216  0.333181  1
  Si  Si43  1  0.333590  0.333113  0.666377  1
  Si  Si44  1  0.334023  0.666915  0.999794  1
  Si  Si45  1  0.333502  0.666441  0.333077  1
  Si  Si46  1  0.333437  0.666367  0.666435  1
  Si  Si47  1  0.666429  0.999322  0.999794  1
  Si  Si48  1  0.666892  0.999832  0.333075  1
  Si  Si49  1  0.666965  0.999899  0.666434  1
  Si  Si50  1  0.666211  0.333381  0.999632  1
  Si  Si51  1  0.666125  0.333061  0.333258  1
  Si  Si52  1  0.666751  0.333125  0.666302  1
  Si  Si53  1  0.666800  0.666530  0.999762  1
  Si  Si54  1  0.666338  0.667002  0.333329  1
  Si  Si55  1  0.666843  0.666491  0.666508  1
  Si  Si56  1  0.251403  0.081931  0.248814  1
  Si  Si57  1  0.250215  0.083116  0.583355  1
  Si  Si58  1  0.250297  0.083038  0.916401  1
  Si  Si59  1  0.251023  0.417253  0.250637  1
  Si  Si60  1  0.250345  0.416534  0.583277  1
  Si  Si61  1  0.251248  0.415327  0.915432  1
  Si  Si62  1  0.250405  0.750097  0.249873  1
  Si  Si63  1  0.250072  0.749691  0.583089  1
  Si  Si64  1  0.250127  0.749776  0.916631  1
  Si  Si65  1  0.583224  0.082925  0.249876  1
  Si  Si66  1  0.583639  0.083257  0.583087  1
  Si  Si67  1  0.583565  0.083217  0.916629  1
  Si  Si68  1  0.583368  0.416446  0.249689  1
  Si  Si69  1  0.583201  0.416235  0.583341  1
  Si  Si70  1  0.583191  0.416597  0.916214  1
  Si  Si71  1  0.583306  0.750025  0.249585  1
  Si  Si72  1  0.583562  0.749772  0.583065  1
  Si  Si73  1  0.583545  0.749793  0.916488  1
  Si  Si74  1  0.916072  0.082292  0.250647  1
  Si  Si75  1  0.916793  0.082984  0.583273  1
  Si  Si76  1  0.918005  0.082103  0.915449  1
  Si  Si77  1  0.910961  0.422312  0.254593  1
  Si  Si78  1  0.916955  0.416375  0.583294  1
  Si  Si79  1  0.915795  0.417538  0.915251  1
  Si  Si80  1  0.916885  0.749966  0.249687  1
  Si  Si81  1  0.917102  0.750141  0.583349  1
  Si  Si82  1  0.916736  0.750133  0.916215  1
  Si  Si83  1  0.000446  0.162415  0.166977  1
  Si  Si84  1  0.000037  0.166486  0.500411  1
  Si  Si85  1  0.000301  0.166305  0.832468  1
  Si  Si86  1  0.000047  0.504337  0.166862  1
  Si  Si87  1  0.000325  0.499847  0.500443  1
  Si  Si88  1  0.000015  0.500037  0.832429  1
  Si  Si89  1  0.000233  0.833131  0.166469  1
  Si  Si90  1  0.000245  0.833176  0.499897  1
  Si  Si91  1  0.000206  0.833186  0.833034  1
  Si  Si92  1  0.334119  0.166400  0.166371  1
  Si  Si93  1  0.334152  0.166308  0.500530  1
  Si  Si94  1  0.333525  0.166504  0.833151  1
  Si  Si95  1  0.334227  0.499845  0.166674  1
  Si  Si96  1  0.333539  0.499772  0.499786  1
  Si  Si97  1  0.333943  0.499892  0.832755  1
  Si  Si98  1  0.333601  0.833187  0.166465  1
  Si  Si99  1  0.333507  0.833048  0.499812  1
  Si  Si100  1  0.333548  0.833083  0.833232  1
  Si  Si101  1  0.666174  0.166373  0.166639  1
  Si  Si102  1  0.666901  0.166454  0.499739  1
  Si  Si103  1  0.666488  0.166398  0.832786  1
  Si  Si104  1  0.666201  0.500016  0.166353  1
  Si  Si105  1  0.666294  0.499957  0.500422  1
  Si  Si106  1  0.666813  0.499785  0.833089  1
  Si  Si107  1  0.666750  0.833177  0.166483  1
  Si  Si108  1  0.666874  0.833242  0.499813  1
  Si  Si109  1  0.666934  0.833155  0.833171  1
  Si  Si110  1  0.089333  0.243947  0.255011  1
  Si  Si111  1  0.083535  0.249778  0.583258  1
  Si  Si112  1  0.084472  0.248859  0.915290  1
  Si  Si113  1  0.084343  0.584129  0.250705  1
  Si  Si114  1  0.083677  0.583258  0.583274  1
  Si  Si115  1  0.082384  0.584154  0.915461  1
  Si  Si116  1  0.083519  0.916303  0.249732  1
  Si  Si117  1  0.083352  0.916140  0.583467  1
  Si  Si118  1  0.083631  0.916221  0.916326  1
  Si  Si119  1  0.417031  0.249813  0.249734  1
  Si  Si120  1  0.417194  0.249985  0.583476  1
  Si  Si121  1  0.417102  0.249698  0.916329  1
  Si  Si122  1  0.417139  0.583287  0.249907  1
  Si  Si123  1  0.416800  0.582969  0.583124  1
  Si  Si124  1  0.416902  0.583006  0.916625  1
  Si  Si125  1  0.417089  0.916241  0.249610  1
  Si  Si126  1  0.416899  0.916420  0.583105  1
  Si  Si127  1  0.416917  0.916430  0.916616  1
  Si  Si128  1  0.749184  0.248982  0.250720  1
  Si  Si129  1  0.750072  0.249653  0.583273  1
  Si  Si130  1  0.749186  0.250957  0.915474  1
  Si  Si131  1  0.749045  0.584287  0.248832  1
  Si  Si132  1  0.750298  0.583053  0.583267  1
  Si  Si133  1  0.750043  0.583290  0.916291  1
  Si  Si134  1  0.750040  0.916187  0.249907  1
  Si  Si135  1  0.750361  0.916534  0.583125  1
  Si  Si136  1  0.750331  0.916435  0.916625  1
  Si  Si137  1  0.166938  0.999212  0.166374  1
  Si  Si138  1  0.167028  0.999184  0.500521  1
  Si  Si139  1  0.166826  0.999809  0.833155  1
  Si  Si140  1  0.170829  0.332924  0.166964  1
  Si  Si141  1  0.166841  0.333289  0.500418  1
  Si  Si142  1  0.167022  0.333032  0.832469  1
  Si  Si143  1  0.166951  0.667157  0.166633  1
  Si  Si144  1  0.166878  0.666428  0.499740  1
  Si  Si145  1  0.166946  0.666862  0.832775  1
  Si  Si146  1  0.500139  0.999730  0.166466  1
  Si  Si147  1  0.500275  0.999815  0.499825  1
  Si  Si148  1  0.500258  0.999797  0.833225  1
  Si  Si149  1  0.500195  0.333102  0.166471  1
  Si  Si150  1  0.500148  0.333090  0.499898  1
  Si  Si151  1  0.500141  0.333126  0.833034  1
  Si  Si152  1  0.500145  0.666584  0.166484  1
  Si  Si153  1  0.500088  0.666457  0.499813  1
  Si  Si154  1  0.500186  0.666397  0.833174  1
  Si  Si155  1  0.833479  0.999109  0.166676  1
  Si  Si156  1  0.833558  0.999790  0.499787  1
  Si  Si157  1  0.833443  0.999405  0.832764  1
  Si  Si158  1  0.828906  0.333331  0.166885  1
  Si  Si159  1  0.833481  0.333006  0.500439  1
  Si  Si160  1  0.833294  0.333321  0.832429  1
  Si  Si161  1  0.833323  0.667128  0.166351  1
  Si  Si162  1  0.833385  0.667054  0.500427  1
  Si  Si163  1  0.833542  0.666522  0.833084  1
  Si  Si164  1  0.084276  0.082365  0.082407  1
  Si  Si165  1  0.082399  0.081813  0.417818  1
  Si  Si166  1  0.083588  0.082904  0.749475  1
  Si  Si167  1  0.088191  0.421567  0.077375  1
  Si  Si168  1  0.084132  0.417140  0.417037  1
  Si  Si169  1  0.083427  0.416402  0.749628  1
  Si  Si170  1  0.083437  0.749903  0.083136  1
  Si  Si171  1  0.083635  0.750088  0.416684  1
  Si  Si172  1  0.083310  0.749900  0.749634  1
  Si  Si173  1  0.417069  0.082975  0.083077  1
  Si  Si174  1  0.416964  0.083230  0.416460  1
  Si  Si175  1  0.416946  0.083215  0.749909  1
  Si  Si176  1  0.417040  0.416365  0.083214  1
  Si  Si177  1  0.417107  0.416485  0.416655  1
  Si  Si178  1  0.416953  0.416237  0.749625  1
  Si  Si179  1  0.417070  0.750035  0.083374  1
  Si  Si180  1  0.416803  0.749746  0.416322  1
  Si  Si181  1  0.416770  0.749643  0.749839  1
  Si  Si182  1  0.749081  0.082001  0.084409  1
  Si  Si183  1  0.750167  0.083027  0.416513  1
  Si  Si184  1  0.750357  0.083295  0.749789  1
  Si  Si185  1  0.749226  0.417385  0.082318  1
  Si  Si186  1  0.748894  0.415336  0.417750  1
  Si  Si187  1  0.749881  0.416548  0.749385  1
  Si  Si188  1  0.749906  0.750107  0.083022  1
  Si  Si189  1  0.750295  0.749904  0.416430  1
  Si  Si190  1  0.750324  0.749833  0.749785  1
  Si  Si191  1  0.167066  0.166263  0.999511  1
  Si  Si192  1  0.171118  0.162223  0.337560  1
  Si  Si193  1  0.166932  0.166402  0.666403  1
  Si  Si194  1  0.170801  0.503698  0.996005  1
  Si  Si195  1  0.167032  0.500026  0.333281  1
  Si  Si196  1  0.166867  0.499774  0.666479  1
  Si  Si197  1  0.166888  0.833067  0.999821  1
  Si  Si198  1  0.166910  0.833218  0.333193  1
  Si  Si199  1  0.166927  0.833012  0.666572  1
  Si  Si200  1  0.500263  0.166448  0.999821  1
  Si  Si201  1  0.500117  0.166427  0.333195  1
  Si  Si202  1  0.500327  0.166409  0.666573  1
  Si  Si203  1  0.500125  0.499831  0.999818  1
  Si  Si204  1  0.500259  0.499795  0.333194  1
  Si  Si205  1  0.500104  0.499788  0.666519  1
  Si  Si206  1  0.500246  0.833096  0.999810  1
  Si  Si207  1  0.500203  0.833131  0.333199  1
  Si  Si208  1  0.500237  0.833100  0.666570  1
  Si  Si209  1  0.829663  0.162571  0.996035  1
  Si  Si210  1  0.833305  0.166299  0.333285  1
  Si  Si211  1  0.833560  0.166467  0.666475  1
  Si  Si212  1  0.833174  0.500155  0.999466  1
  Si  Si213  1  0.829428  0.503931  0.337454  1
  Si  Si214  1  0.833516  0.499822  0.666374  1
  Si  Si215  1  0.833506  0.833204  0.999816  1
  Si  Si216  1  0.833540  0.833071  0.333196  1
  Si  Si217  1  0.833548  0.833237  0.666522  1