# generated using pymatgen data_Si216Se _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 Si216Se _chemical_formula_sum 'Si216 Se1' _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 0.262208 0.252750 0.080556 1 Si Si2 1 0.250899 0.250137 0.418671 1 Si Si3 1 0.250190 0.249943 0.749287 1 Si Si4 1 0.250195 0.584036 0.083384 1 Si Si5 1 0.250679 0.583912 0.417697 1 Si Si6 1 0.249976 0.584246 0.749093 1 Si Si7 1 0.250903 0.914636 0.083208 1 Si Si8 1 0.250213 0.916947 0.416373 1 Si Si9 1 0.250686 0.915629 0.749430 1 Si Si10 1 0.583736 0.250080 0.083166 1 Si Si11 1 0.583661 0.250019 0.417190 1 Si Si12 1 0.583593 0.250053 0.749531 1 Si Si13 1 0.583606 0.583788 0.083291 1 Si Si14 1 0.583471 0.583547 0.416913 1 Si Si15 1 0.583491 0.583438 0.749929 1 Si Si16 1 0.583673 0.916148 0.083319 1 Si Si17 1 0.583271 0.916467 0.416879 1 Si Si18 1 0.583460 0.916360 0.749766 1 Si Si19 1 0.913061 0.250797 0.082516 1 Si Si20 1 0.915390 0.249493 0.418342 1 Si Si21 1 0.915932 0.250415 0.749151 1 Si Si22 1 0.915916 0.584163 0.082903 1 Si Si23 1 0.916358 0.583815 0.416661 1 Si Si24 1 0.916615 0.582894 0.750405 1 Si Si25 1 0.915415 0.914982 0.083819 1 Si Si26 1 0.916497 0.915323 0.418024 1 Si Si27 1 0.916366 0.916677 0.749537 1 Si Si28 1 0.994131 0.995857 0.994090 1 Si Si29 1 0.001242 0.997562 0.335774 1 Si Si30 1 0.999927 0.999738 0.666389 1 Si Si31 1 0.001334 0.332019 0.001280 1 Si Si32 1 0.994106 0.339232 0.337484 1 Si Si33 1 0.999707 0.333664 0.666373 1 Si Si34 1 0.999712 0.666937 0.999662 1 Si Si35 1 0.999932 0.666942 0.333584 1 Si Si36 1 0.999747 0.666251 0.667079 1 Si Si37 1 0.335792 0.997555 0.001208 1 Si Si38 1 0.332438 0.000901 0.332434 1 Si Si39 1 0.333624 0.999728 0.666604 1 Si Si40 1 0.337532 0.339185 0.994135 1 Si Si41 1 0.335794 0.332126 0.335760 1 Si Si42 1 0.333611 0.333427 0.666413 1 Si Si43 1 0.333620 0.666931 0.999931 1 Si Si44 1 0.333623 0.666719 0.333595 1 Si Si45 1 0.333544 0.667227 0.666123 1 Si Si46 1 0.666444 0.999733 0.999856 1 Si Si47 1 0.666609 0.999740 0.333581 1 Si Si48 1 0.666119 0.999816 0.666076 1 Si Si49 1 0.666419 0.333674 0.999628 1 Si Si50 1 0.666439 0.333446 0.333571 1 Si Si51 1 0.667097 0.333663 0.667063 1 Si Si52 1 0.667123 0.666250 0.999682 1 Si Si53 1 0.666144 0.667266 0.333510 1 Si Si54 1 0.666675 0.666687 0.666610 1 Si Si55 1 0.248752 0.084593 0.248729 1 Si Si56 1 0.250373 0.083009 0.583607 1 Si Si57 1 0.255977 0.077379 0.912512 1 Si Si58 1 0.255971 0.420816 0.255945 1 Si Si59 1 0.250140 0.416947 0.583606 1 Si Si60 1 0.248861 0.419029 0.914301 1 Si Si61 1 0.250339 0.749695 0.250329 1 Si Si62 1 0.250327 0.750410 0.582928 1 Si Si63 1 0.250154 0.749706 0.916385 1 Si Si64 1 0.583661 0.083023 0.250290 1 Si Si65 1 0.582938 0.083060 0.582887 1 Si Si66 1 0.583652 0.083209 0.916322 1 Si Si67 1 0.583660 0.416952 0.250064 1 Si Si68 1 0.583930 0.416888 0.583874 1 Si Si69 1 0.583384 0.416976 0.916370 1 Si Si70 1 0.582962 0.750448 0.250278 1 Si Si71 1 0.583426 0.749868 0.583383 1 Si Si72 1 0.583942 0.749453 0.916487 1 Si Si73 1 0.912554 0.077363 0.255961 1 Si Si74 1 0.916378 0.083213 0.583596 1 Si Si75 1 0.914298 0.084507 0.914231 1 Si Si76 1 0.914282 0.419076 0.248822 1 Si Si77 1 0.916415 0.416949 0.583351 1 Si Si78 1 0.917624 0.415736 0.917563 1 Si Si79 1 0.916382 0.749725 0.250105 1 Si Si80 1 0.916535 0.749463 0.583919 1 Si Si81 1 0.916447 0.749957 0.916359 1 Si Si82 1 0.987713 0.163855 0.169440 1 Si Si83 1 0.999874 0.166674 0.500766 1 Si Si84 1 0.999152 0.166532 0.831315 1 Si Si85 1 0.999123 0.501994 0.166787 1 Si Si86 1 0.999386 0.501042 0.500554 1 Si Si87 1 0.999915 0.499670 0.833644 1 Si Si88 1 0.999878 0.832554 0.166651 1 Si Si89 1 0.000076 0.832415 0.500930 1 Si Si90 1 0.999406 0.832787 0.832289 1 Si Si91 1 0.336920 0.165865 0.167462 1 Si Si92 1 0.334135 0.166284 0.500823 1 Si Si93 1 0.334728 0.167108 0.831656 1 Si Si94 1 0.334724 0.501652 0.166201 1 Si Si95 1 0.333692 0.499997 0.500424 1 Si Si96 1 0.333552 0.501333 0.832022 1 Si Si97 1 0.334122 0.832501 0.167091 1 Si Si98 1 0.333504 0.833718 0.499620 1 Si Si99 1 0.333708 0.832892 0.833332 1 Si Si100 1 0.666399 0.166565 0.166720 1 Si Si101 1 0.666442 0.166656 0.500388 1 Si Si102 1 0.666375 0.166695 0.832739 1 Si Si103 1 0.666391 0.500558 0.166631 1 Si Si104 1 0.666666 0.500257 0.500208 1 Si Si105 1 0.666738 0.500194 0.833133 1 Si Si106 1 0.666459 0.832957 0.166673 1 Si Si107 1 0.666533 0.833264 0.500084 1 Si Si108 1 0.666662 0.833094 0.833074 1 Si Si109 1 0.080634 0.252789 0.262250 1 Si Si110 1 0.083254 0.250077 0.583717 1 Si Si111 1 0.082605 0.250737 0.913103 1 Si Si112 1 0.083380 0.584035 0.250157 1 Si Si113 1 0.083345 0.583767 0.583583 1 Si Si114 1 0.082971 0.584146 0.915911 1 Si Si115 1 0.083228 0.914637 0.250883 1 Si Si116 1 0.083379 0.916124 0.583648 1 Si Si117 1 0.083869 0.914986 0.915371 1 Si Si118 1 0.418702 0.250134 0.250847 1 Si Si119 1 0.417240 0.250022 0.583634 1 Si Si120 1 0.418383 0.249481 0.915360 1 Si Si121 1 0.417745 0.583918 0.250651 1 Si Si122 1 0.416947 0.583538 0.583399 1 Si Si123 1 0.416672 0.583787 0.916350 1 Si Si124 1 0.416386 0.916979 0.250184 1 Si Si125 1 0.416908 0.916468 0.583273 1 Si Si126 1 0.418056 0.915312 0.916459 1 Si Si127 1 0.749300 0.249983 0.250127 1 Si Si128 1 0.749578 0.250046 0.583572 1 Si Si129 1 0.749187 0.250435 0.915833 1 Si Si130 1 0.749103 0.584278 0.249932 1 Si Si131 1 0.750019 0.583438 0.583471 1 Si Si132 1 0.750441 0.582918 0.916514 1 Si Si133 1 0.749445 0.915667 0.250637 1 Si Si134 1 0.749811 0.916392 0.583401 1 Si Si135 1 0.749597 0.916652 0.916301 1 Si Si136 1 0.167502 0.996391 0.167490 1 Si Si137 1 0.167118 0.999220 0.500827 1 Si Si138 1 0.166226 0.998653 0.831666 1 Si Si139 1 0.169567 0.345557 0.169430 1 Si Si140 1 0.166662 0.333464 0.500769 1 Si Si141 1 0.166837 0.334192 0.831348 1 Si Si142 1 0.166790 0.666945 0.166783 1 Si Si143 1 0.166733 0.666906 0.500413 1 Si Si144 1 0.166686 0.666966 0.832800 1 Si Si145 1 0.500840 0.999238 0.167069 1 Si Si146 1 0.499610 0.999905 0.499594 1 Si Si147 1 0.500477 0.999624 0.833290 1 Si Si148 1 0.500811 0.333458 0.166612 1 Si Si149 1 0.500948 0.333313 0.500918 1 Si Si150 1 0.500578 0.333972 0.832300 1 Si Si151 1 0.500453 0.666928 0.166699 1 Si Si152 1 0.500093 0.666768 0.500041 1 Si Si153 1 0.500227 0.666747 0.833128 1 Si Si154 1 0.831700 0.998674 0.166159 1 Si Si155 1 0.833321 0.999662 0.500409 1 Si Si156 1 0.832010 0.999803 0.831955 1 Si Si157 1 0.831344 0.334253 0.166781 1 Si Si158 1 0.832326 0.333978 0.500547 1 Si Si159 1 0.833661 0.333510 0.833600 1 Si Si160 1 0.832812 0.666981 0.166628 1 Si Si161 1 0.833147 0.666776 0.500197 1 Si Si162 1 0.833218 0.666558 0.833135 1 Si Si163 1 0.080654 0.071081 0.080531 1 Si Si164 1 0.083245 0.082450 0.418688 1 Si Si165 1 0.083400 0.083164 0.749263 1 Si Si166 1 0.082578 0.420231 0.082566 1 Si Si167 1 0.083852 0.417954 0.418343 1 Si Si168 1 0.082978 0.417409 0.749173 1 Si Si169 1 0.083261 0.749603 0.083250 1 Si Si170 1 0.083369 0.749679 0.417222 1 Si Si171 1 0.083351 0.749749 0.749559 1 Si Si172 1 0.418688 0.082456 0.083201 1 Si Si173 1 0.416386 0.083175 0.416337 1 Si Si174 1 0.417750 0.082661 0.749400 1 Si Si175 1 0.418387 0.417953 0.083830 1 Si Si176 1 0.418048 0.416895 0.417988 1 Si Si177 1 0.416676 0.417012 0.749560 1 Si Si178 1 0.417245 0.749702 0.083355 1 Si Si179 1 0.416889 0.750064 0.416845 1 Si Si180 1 0.416961 0.749926 0.749790 1 Si Si181 1 0.749319 0.083178 0.083310 1 Si Si182 1 0.749424 0.082691 0.417667 1 Si Si183 1 0.749095 0.083382 0.749045 1 Si Si184 1 0.749185 0.417454 0.082881 1 Si Si185 1 0.749580 0.417016 0.416654 1 Si Si186 1 0.750421 0.416812 0.750389 1 Si Si187 1 0.749590 0.749773 0.083280 1 Si Si188 1 0.749813 0.749962 0.416929 1 Si Si189 1 0.750002 0.749806 0.749914 1 Si Si190 1 0.169577 0.163878 0.987788 1 Si Si191 1 0.167506 0.165846 0.336927 1 Si Si192 1 0.166808 0.166549 0.666351 1 Si Si193 1 0.166838 0.501979 0.999130 1 Si Si194 1 0.166219 0.501660 0.334674 1 Si Si195 1 0.166693 0.500532 0.666364 1 Si Si196 1 0.166672 0.832544 0.999857 1 Si Si197 1 0.167096 0.832495 0.334115 1 Si Si198 1 0.166732 0.832930 0.666426 1 Si Si199 1 0.500795 0.166639 0.999819 1 Si Si200 1 0.500849 0.166269 0.334076 1 Si Si201 1 0.500429 0.166650 0.666402 1 Si Si202 1 0.500585 0.501034 0.999372 1 Si Si203 1 0.500500 0.500011 0.333658 1 Si Si204 1 0.500226 0.500246 0.666609 1 Si Si205 1 0.500960 0.832413 0.000046 1 Si Si206 1 0.499633 0.833733 0.333447 1 Si Si207 1 0.500124 0.833228 0.666514 1 Si Si208 1 0.831347 0.166547 0.999042 1 Si Si209 1 0.831689 0.167147 0.334644 1 Si Si210 1 0.832811 0.166682 0.666343 1 Si Si211 1 0.833657 0.499701 0.999809 1 Si Si212 1 0.832009 0.501377 0.333533 1 Si Si213 1 0.833195 0.500173 0.666734 1 Si Si214 1 0.832354 0.832770 0.999339 1 Si Si215 1 0.833342 0.832933 0.333660 1 Si Si216 1 0.833132 0.833133 0.666608 1 Se Se217 1 0.124891 0.208294 0.125069 1