# generated using pymatgen data_Si216Te _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 Si216Te _chemical_formula_sum 'Si216 Te1' _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 Si Si1 1 0.260209 0.248336 0.091244 1 Si Si2 1 0.250145 0.250036 0.417111 1 Si Si3 1 0.250250 0.249828 0.749395 1 Si Si4 1 0.250079 0.583273 0.083807 1 Si Si5 1 0.249612 0.582728 0.416486 1 Si Si6 1 0.249529 0.583496 0.750428 1 Si Si7 1 0.251386 0.915233 0.084660 1 Si Si8 1 0.250500 0.916051 0.418278 1 Si Si9 1 0.249653 0.916992 0.750561 1 Si Si10 1 0.583731 0.250168 0.083932 1 Si Si11 1 0.583923 0.250527 0.418090 1 Si Si12 1 0.583348 0.250368 0.750124 1 Si Si13 1 0.582987 0.583662 0.083704 1 Si Si14 1 0.583057 0.583527 0.416965 1 Si Si15 1 0.582418 0.584183 0.750057 1 Si Si16 1 0.584433 0.916629 0.084025 1 Si Si17 1 0.583605 0.916743 0.417342 1 Si Si18 1 0.583590 0.917055 0.750738 1 Si Si19 1 0.915891 0.251943 0.083870 1 Si Si20 1 0.916633 0.250405 0.416514 1 Si Si21 1 0.909655 0.251398 0.743278 1 Si Si22 1 0.915982 0.584185 0.083470 1 Si Si23 1 0.916244 0.583933 0.416654 1 Si Si24 1 0.915929 0.585066 0.749344 1 Si Si25 1 0.917560 0.917061 0.083970 1 Si Si26 1 0.916562 0.916630 0.417611 1 Si Si27 1 0.916846 0.917993 0.750937 1 Si Si28 1 0.002001 0.000091 0.001364 1 Si Si29 1 0.000034 0.999428 0.334866 1 Si Si30 1 0.999927 0.001005 0.667213 1 Si Si31 1 0.987000 0.347837 0.998482 1 Si Si32 1 0.000005 0.333189 0.332706 1 Si Si33 1 0.999208 0.334327 0.665945 1 Si Si34 1 0.999681 0.667213 0.000412 1 Si Si35 1 0.000047 0.666728 0.333783 1 Si Si36 1 0.999662 0.667861 0.666340 1 Si Si37 1 0.337708 0.995763 0.000767 1 Si Si38 1 0.334742 0.999229 0.335687 1 Si Si39 1 0.333316 0.000241 0.667548 1 Si Si40 1 0.334084 0.332064 0.000320 1 Si Si41 1 0.333095 0.333339 0.333569 1 Si Si42 1 0.333128 0.333697 0.666649 1 Si Si43 1 0.333436 0.666714 0.000656 1 Si Si44 1 0.333506 0.665981 0.333911 1 Si Si45 1 0.333081 0.666770 0.667529 1 Si Si46 1 0.667488 0.000489 0.000781 1 Si Si47 1 0.667150 0.999751 0.333859 1 Si Si48 1 0.666844 0.000343 0.667793 1 Si Si49 1 0.666370 0.333831 0.000291 1 Si Si50 1 0.666388 0.333601 0.334168 1 Si Si51 1 0.665374 0.333974 0.665888 1 Si Si52 1 0.665053 0.668524 0.000771 1 Si Si53 1 0.666699 0.666785 0.333869 1 Si Si54 1 0.666523 0.667307 0.667224 1 Si Si55 1 0.252174 0.082570 0.252938 1 Si Si56 1 0.250432 0.083480 0.583608 1 Si Si57 1 0.257677 0.075731 0.912859 1 Si Si58 1 0.248841 0.414800 0.248503 1 Si Si59 1 0.249475 0.417135 0.583247 1 Si Si60 1 0.250153 0.417077 0.918363 1 Si Si61 1 0.250240 0.749233 0.250895 1 Si Si62 1 0.249821 0.749631 0.583842 1 Si Si63 1 0.250102 0.749978 0.917244 1 Si Si64 1 0.584225 0.083252 0.250629 1 Si Si65 1 0.583715 0.083548 0.584228 1 Si Si66 1 0.583925 0.083446 0.917218 1 Si Si67 1 0.583409 0.416969 0.250486 1 Si Si68 1 0.582222 0.417368 0.583120 1 Si Si69 1 0.583032 0.417079 0.916869 1 Si Si70 1 0.583421 0.749812 0.250433 1 Si Si71 1 0.583219 0.750351 0.583816 1 Si Si72 1 0.583649 0.750683 0.916831 1 Si Si73 1 0.916407 0.083021 0.251823 1 Si Si74 1 0.916194 0.083874 0.583191 1 Si Si75 1 0.919839 0.086663 0.918085 1 Si Si76 1 0.916346 0.416950 0.249772 1 Si Si77 1 0.916233 0.417611 0.582634 1 Si Si78 1 0.906574 0.426280 0.913140 1 Si Si79 1 0.916683 0.749973 0.250454 1 Si Si80 1 0.916291 0.751074 0.583703 1 Si Si81 1 0.916574 0.750657 0.916989 1 Si Si82 1 0.999857 0.165274 0.167814 1 Si Si83 1 0.999803 0.166905 0.499929 1 Si Si84 1 0.992551 0.168782 0.823580 1 Si Si85 1 0.999711 0.500182 0.166362 1 Si Si86 1 0.999721 0.500500 0.499250 1 Si Si87 1 0.998991 0.501964 0.832236 1 Si Si88 1 0.000341 0.832971 0.167717 1 Si Si89 1 0.000085 0.833551 0.500690 1 Si Si90 1 0.000027 0.833784 0.833621 1 Si Si91 1 0.340471 0.165721 0.174170 1 Si Si92 1 0.333676 0.166756 0.500409 1 Si Si93 1 0.334329 0.167239 0.833333 1 Si Si94 1 0.332789 0.499057 0.166943 1 Si Si95 1 0.333017 0.500032 0.500194 1 Si Si96 1 0.333024 0.499987 0.834170 1 Si Si97 1 0.334294 0.832122 0.167720 1 Si Si98 1 0.333744 0.832890 0.501285 1 Si Si99 1 0.333341 0.833548 0.834175 1 Si Si100 1 0.667180 0.166745 0.167112 1 Si Si101 1 0.665718 0.166582 0.499807 1 Si Si102 1 0.666673 0.167058 0.833619 1 Si Si103 1 0.666047 0.500548 0.167217 1 Si Si104 1 0.666368 0.500338 0.500224 1 Si Si105 1 0.665448 0.501027 0.833271 1 Si Si106 1 0.667085 0.833210 0.167469 1 Si Si107 1 0.666851 0.833598 0.500707 1 Si Si108 1 0.667269 0.834375 0.834158 1 Si Si109 1 0.083344 0.248936 0.249999 1 Si Si110 1 0.082863 0.250702 0.583046 1 Si Si111 1 0.049655 0.289293 0.875838 1 Si Si112 1 0.082969 0.583213 0.250197 1 Si Si113 1 0.082495 0.585182 0.581810 1 Si Si114 1 0.082659 0.584056 0.916616 1 Si Si115 1 0.082980 0.911346 0.256204 1 Si Si116 1 0.083206 0.917195 0.583906 1 Si Si117 1 0.083586 0.916253 0.917567 1 Si Si118 1 0.421224 0.250278 0.255162 1 Si Si119 1 0.416694 0.250294 0.583689 1 Si Si120 1 0.417721 0.249733 0.917021 1 Si Si121 1 0.416352 0.582544 0.250305 1 Si Si122 1 0.415983 0.583655 0.583620 1 Si Si123 1 0.416662 0.583585 0.917136 1 Si Si124 1 0.417167 0.916427 0.250754 1 Si Si125 1 0.416879 0.916583 0.584497 1 Si Si126 1 0.419990 0.913659 0.917467 1 Si Si127 1 0.749459 0.250389 0.250947 1 Si Si128 1 0.747462 0.250980 0.580997 1 Si Si129 1 0.749750 0.250783 0.916684 1 Si Si130 1 0.749865 0.583751 0.250061 1 Si Si131 1 0.749613 0.584062 0.583418 1 Si Si132 1 0.746464 0.587021 0.916297 1 Si Si133 1 0.750529 0.916702 0.250338 1 Si Si134 1 0.749919 0.917401 0.583950 1 Si Si135 1 0.751119 0.917978 0.917087 1 Si Si136 1 0.170485 0.990971 0.177032 1 Si Si137 1 0.166930 0.000055 0.500648 1 Si Si138 1 0.165409 0.999892 0.833385 1 Si Si139 1 0.165623 0.330482 0.163894 1 Si Si140 1 0.166513 0.333636 0.499813 1 Si Si141 1 0.170645 0.341338 0.826015 1 Si Si142 1 0.166725 0.666439 0.167233 1 Si Si143 1 0.166886 0.666437 0.500036 1 Si Si144 1 0.166516 0.667093 0.833650 1 Si Si145 1 0.501027 0.999529 0.167483 1 Si Si146 1 0.500690 0.999715 0.501468 1 Si Si147 1 0.500498 0.999947 0.834241 1 Si Si148 1 0.500549 0.333199 0.167610 1 Si Si149 1 0.499484 0.333547 0.500097 1 Si Si150 1 0.500109 0.333583 0.833385 1 Si Si151 1 0.499995 0.666106 0.167512 1 Si Si152 1 0.499965 0.666749 0.500608 1 Si Si153 1 0.499830 0.667365 0.834005 1 Si Si154 1 0.834038 0.000215 0.167295 1 Si Si155 1 0.833310 0.000161 0.500303 1 Si Si156 1 0.835317 0.002283 0.834915 1 Si Si157 1 0.831842 0.334131 0.167347 1 Si Si158 1 0.833098 0.333834 0.499505 1 Si Si159 1 0.830791 0.334553 0.831494 1 Si Si160 1 0.833284 0.667214 0.167092 1 Si Si161 1 0.833354 0.667305 0.500356 1 Si Si162 1 0.832825 0.667884 0.833514 1 Si Si163 1 0.085350 0.069619 0.096480 1 Si Si164 1 0.083468 0.083274 0.417315 1 Si Si165 1 0.083395 0.085001 0.749636 1 Si Si166 1 0.082255 0.417190 0.081871 1 Si Si167 1 0.082963 0.416616 0.416241 1 Si Si168 1 0.082912 0.421410 0.745929 1 Si Si169 1 0.083357 0.749875 0.084045 1 Si Si170 1 0.082978 0.748676 0.418662 1 Si Si171 1 0.083166 0.750384 0.750268 1 Si Si172 1 0.417697 0.082791 0.084522 1 Si Si173 1 0.417843 0.083082 0.418379 1 Si Si174 1 0.417166 0.083362 0.750514 1 Si Si175 1 0.416509 0.416043 0.083855 1 Si Si176 1 0.415937 0.416757 0.416935 1 Si Si177 1 0.416100 0.416782 0.750520 1 Si Si178 1 0.417370 0.749292 0.084087 1 Si Si179 1 0.416605 0.749783 0.417221 1 Si Si180 1 0.416258 0.750244 0.750671 1 Si Si181 1 0.751042 0.083972 0.083734 1 Si Si182 1 0.749629 0.083519 0.417300 1 Si Si183 1 0.750218 0.083742 0.750674 1 Si Si184 1 0.748763 0.417730 0.083726 1 Si Si185 1 0.749819 0.417354 0.416660 1 Si Si186 1 0.748026 0.417875 0.748982 1 Si Si187 1 0.750016 0.750477 0.083667 1 Si Si188 1 0.749946 0.750369 0.417082 1 Si Si189 1 0.749832 0.751141 0.750273 1 Si Si190 1 0.208041 0.127851 0.033839 1 Si Si191 1 0.167060 0.166367 0.334010 1 Si Si192 1 0.166691 0.167274 0.665969 1 Si Si193 1 0.166093 0.500870 0.000195 1 Si Si194 1 0.166690 0.499123 0.332646 1 Si Si195 1 0.166252 0.503487 0.663679 1 Si Si196 1 0.167108 0.833047 0.001014 1 Si Si197 1 0.167470 0.830118 0.337223 1 Si Si198 1 0.166675 0.833438 0.666939 1 Si Si199 1 0.500655 0.166334 0.000868 1 Si Si200 1 0.502792 0.166066 0.336359 1 Si Si201 1 0.500157 0.166806 0.667036 1 Si Si202 1 0.499779 0.499927 0.000625 1 Si Si203 1 0.499780 0.499733 0.333894 1 Si Si204 1 0.499197 0.500444 0.666979 1 Si Si205 1 0.501892 0.831952 0.001217 1 Si Si206 1 0.500338 0.833076 0.334107 1 Si Si207 1 0.500189 0.833389 0.667789 1 Si Si208 1 0.833776 0.168212 0.000387 1 Si Si209 1 0.832814 0.166754 0.334219 1 Si Si210 1 0.828679 0.166770 0.662562 1 Si Si211 1 0.827469 0.505822 0.000801 1 Si Si212 1 0.833296 0.500447 0.333296 1 Si Si213 1 0.832951 0.500682 0.666535 1 Si Si214 1 0.833690 0.833963 0.000747 1 Si Si215 1 0.833690 0.833425 0.333845 1 Si Si216 1 0.833435 0.834530 0.667388 1 Te Te217 1 0.082881 0.209156 0.001444 1