# generated using pymatgen data_Si216Cl _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 Si216Cl _chemical_formula_sum 'Si216 Cl1' _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 0.254586 0.250048 0.083334 1 Si Si2 1 0.250781 0.250170 0.417408 1 Si Si3 1 0.250853 0.249846 0.749299 1 Si Si4 1 0.250806 0.584085 0.083523 1 Si Si5 1 0.249996 0.584170 0.417499 1 Si Si6 1 0.250034 0.583220 0.749917 1 Si Si7 1 0.250828 0.915978 0.083083 1 Si Si8 1 0.250012 0.916785 0.416486 1 Si Si9 1 0.250055 0.915843 0.749122 1 Si Si10 1 0.583431 0.250123 0.083382 1 Si Si11 1 0.583268 0.250011 0.417221 1 Si Si12 1 0.583387 0.250010 0.749520 1 Si Si13 1 0.583276 0.583964 0.083343 1 Si Si14 1 0.583180 0.583453 0.416833 1 Si Si15 1 0.583226 0.583370 0.749953 1 Si Si16 1 0.583337 0.916062 0.083267 1 Si Si17 1 0.583121 0.916687 0.416703 1 Si Si18 1 0.583335 0.916732 0.749925 1 Si Si19 1 0.912092 0.250048 0.083360 1 Si Si20 1 0.915753 0.249839 0.417491 1 Si Si21 1 0.915875 0.250185 0.749302 1 Si Si22 1 0.915827 0.584110 0.083232 1 Si Si23 1 0.916392 0.583321 0.416670 1 Si Si24 1 0.916581 0.584244 0.749171 1 Si Si25 1 0.915823 0.915959 0.083523 1 Si Si26 1 0.916526 0.915872 0.417470 1 Si Si27 1 0.916572 0.916583 0.749963 1 Si Si28 1 0.999632 0.997776 0.999588 1 Si Si29 1 0.999482 0.998782 0.334551 1 Si Si30 1 0.000047 0.999452 0.666318 1 Si Si31 1 0.996431 0.336970 0.996448 1 Si Si32 1 0.999543 0.333741 0.335635 1 Si Si33 1 0.999829 0.333482 0.666503 1 Si Si34 1 0.999876 0.666838 0.999902 1 Si Si35 1 0.999912 0.667051 0.333884 1 Si Si36 1 0.999738 0.667185 0.666130 1 Si Si37 1 0.334636 0.998793 0.999553 1 Si Si38 1 0.332945 0.000421 0.332925 1 Si Si39 1 0.333467 0.999866 0.666524 1 Si Si40 1 0.335589 0.333737 0.999578 1 Si Si41 1 0.334562 0.333743 0.334606 1 Si Si42 1 0.333891 0.333370 0.666382 1 Si Si43 1 0.333765 0.667071 0.999972 1 Si Si44 1 0.333352 0.666820 0.333433 1 Si Si45 1 0.333308 0.666657 0.666632 1 Si Si46 1 0.666370 0.999401 0.999976 1 Si Si47 1 0.666546 0.999854 0.333494 1 Si Si48 1 0.666671 0.000001 0.666754 1 Si Si49 1 0.666580 0.333574 0.999897 1 Si Si50 1 0.666182 0.333369 0.333824 1 Si Si51 1 0.666248 0.333466 0.666275 1 Si Si52 1 0.666189 0.667151 0.999830 1 Si Si53 1 0.666467 0.666680 0.333493 1 Si Si54 1 0.666558 0.666703 0.666645 1 Si Si55 1 0.249568 0.083770 0.249539 1 Si Si56 1 0.250133 0.083154 0.583209 1 Si Si57 1 0.253116 0.080309 0.913611 1 Si Si58 1 0.253036 0.419744 0.253122 1 Si Si59 1 0.250152 0.416777 0.583446 1 Si Si60 1 0.249612 0.416275 0.917077 1 Si Si61 1 0.250105 0.750184 0.250084 1 Si Si62 1 0.250145 0.750036 0.583234 1 Si Si63 1 0.250114 0.749896 0.916382 1 Si Si64 1 0.583255 0.083147 0.250122 1 Si Si65 1 0.583243 0.083123 0.583386 1 Si Si66 1 0.583530 0.083187 0.916557 1 Si Si67 1 0.583352 0.416947 0.250156 1 Si Si68 1 0.583274 0.416880 0.583428 1 Si Si69 1 0.583276 0.416930 0.916615 1 Si Si70 1 0.583147 0.750050 0.250258 1 Si Si71 1 0.583184 0.750049 0.583379 1 Si Si72 1 0.583308 0.749973 0.916313 1 Si Si73 1 0.913516 0.080309 0.253067 1 Si Si74 1 0.916518 0.083129 0.583483 1 Si Si75 1 0.917101 0.083698 0.917045 1 Si Si76 1 0.917010 0.416289 0.249688 1 Si Si77 1 0.916393 0.416815 0.583288 1 Si Si78 1 0.913642 0.419796 0.913623 1 Si Si79 1 0.916444 0.749951 0.250202 1 Si Si80 1 0.916303 0.750026 0.583193 1 Si Si81 1 0.916500 0.750094 0.916582 1 Si Si82 1 0.996373 0.163100 0.170282 1 Si Si83 1 0.999811 0.166505 0.500221 1 Si Si84 1 0.999636 0.166263 0.831156 1 Si Si85 1 0.999573 0.502208 0.167147 1 Si Si86 1 0.999869 0.500520 0.500409 1 Si Si87 1 0.999547 0.501311 0.832052 1 Si Si88 1 0.999825 0.833152 0.166796 1 Si Si89 1 0.999793 0.832920 0.500388 1 Si Si90 1 0.000003 0.832917 0.832840 1 Si Si91 1 0.335562 0.166291 0.167039 1 Si Si92 1 0.333800 0.166728 0.500414 1 Si Si93 1 0.334632 0.166282 0.832108 1 Si Si94 1 0.334531 0.501245 0.167116 1 Si Si95 1 0.333409 0.500133 0.500119 1 Si Si96 1 0.332939 0.499683 0.833669 1 Si Si97 1 0.333823 0.832996 0.166565 1 Si Si98 1 0.333285 0.833444 0.499875 1 Si Si99 1 0.333475 0.833236 0.833138 1 Si Si100 1 0.666513 0.166520 0.166810 1 Si Si101 1 0.666145 0.166523 0.500478 1 Si Si102 1 0.666388 0.166684 0.832884 1 Si Si103 1 0.666257 0.500615 0.166678 1 Si Si104 1 0.666526 0.500089 0.500003 1 Si Si105 1 0.666578 0.500168 0.833245 1 Si Si106 1 0.666139 0.832842 0.166829 1 Si Si107 1 0.666444 0.833389 0.500057 1 Si Si108 1 0.666661 0.833391 0.833125 1 Si Si109 1 0.083286 0.250033 0.254616 1 Si Si110 1 0.083313 0.249917 0.583430 1 Si Si111 1 0.083342 0.250040 0.912115 1 Si Si112 1 0.083478 0.584101 0.250896 1 Si Si113 1 0.083220 0.583919 0.583292 1 Si Si114 1 0.083148 0.584079 0.915823 1 Si Si115 1 0.083078 0.915995 0.250777 1 Si Si116 1 0.083304 0.916106 0.583279 1 Si Si117 1 0.083524 0.915931 0.915786 1 Si Si118 1 0.417414 0.250219 0.250806 1 Si Si119 1 0.417197 0.250021 0.583388 1 Si Si120 1 0.417506 0.249851 0.915838 1 Si Si121 1 0.417387 0.584188 0.250060 1 Si Si122 1 0.416619 0.583408 0.583431 1 Si Si123 1 0.416548 0.583379 0.916490 1 Si Si124 1 0.416541 0.916820 0.250004 1 Si Si125 1 0.416642 0.916657 0.583138 1 Si Si126 1 0.417493 0.915850 0.916588 1 Si Si127 1 0.749224 0.249858 0.250859 1 Si Si128 1 0.749411 0.249998 0.583334 1 Si Si129 1 0.749331 0.250222 0.915879 1 Si Si130 1 0.749904 0.583447 0.250163 1 Si Si131 1 0.749782 0.583344 0.583296 1 Si Si132 1 0.749193 0.584231 0.916610 1 Si Si133 1 0.749106 0.915807 0.250032 1 Si Si134 1 0.749784 0.916720 0.583358 1 Si Si135 1 0.750078 0.916663 0.916425 1 Si Si136 1 0.167042 0.997823 0.167003 1 Si Si137 1 0.166600 0.999512 0.500317 1 Si Si138 1 0.167182 0.998754 0.832099 1 Si Si139 1 0.170245 0.336941 0.170308 1 Si Si140 1 0.166760 0.333432 0.500228 1 Si Si141 1 0.167055 0.333782 0.831119 1 Si Si142 1 0.166775 0.666855 0.166814 1 Si Si143 1 0.166702 0.667116 0.500386 1 Si Si144 1 0.166618 0.666996 0.832717 1 Si Si145 1 0.500407 0.999489 0.166579 1 Si Si146 1 0.499871 0.000019 0.499918 1 Si Si147 1 0.500108 0.999947 0.833245 1 Si Si148 1 0.500171 0.333556 0.166810 1 Si Si149 1 0.500408 0.333479 0.500496 1 Si Si150 1 0.500482 0.333398 0.832893 1 Si Si151 1 0.500329 0.667126 0.166802 1 Si Si152 1 0.499850 0.666786 0.500081 1 Si Si153 1 0.499895 0.666660 0.833119 1 Si Si154 1 0.832047 0.998746 0.167121 1 Si Si155 1 0.833151 0.999905 0.500117 1 Si Si156 1 0.833767 0.000294 0.833603 1 Si Si157 1 0.831106 0.333779 0.167113 1 Si Si158 1 0.832684 0.333385 0.500375 1 Si Si159 1 0.832162 0.333787 0.832135 1 Si Si160 1 0.832762 0.667107 0.166681 1 Si Si161 1 0.833009 0.666644 0.499955 1 Si Si162 1 0.833166 0.666872 0.833178 1 Si Si163 1 0.083305 0.078821 0.083308 1 Si Si164 1 0.083070 0.082521 0.417377 1 Si Si165 1 0.083553 0.082479 0.749294 1 Si Si166 1 0.083326 0.421266 0.083384 1 Si Si167 1 0.083442 0.417514 0.417501 1 Si Si168 1 0.083125 0.417539 0.749236 1 Si Si169 1 0.083376 0.750069 0.083289 1 Si Si170 1 0.083271 0.750050 0.417168 1 Si Si171 1 0.083267 0.749991 0.749395 1 Si Si172 1 0.417471 0.082554 0.083120 1 Si Si173 1 0.416533 0.083343 0.416552 1 Si Si174 1 0.417464 0.083289 0.749175 1 Si Si175 1 0.417389 0.417550 0.083500 1 Si Si176 1 0.417440 0.416704 0.417531 1 Si Si177 1 0.416672 0.416831 0.750139 1 Si Si178 1 0.417184 0.750013 0.083251 1 Si Si179 1 0.416558 0.750126 0.416698 1 Si Si180 1 0.416656 0.749977 0.749795 1 Si Si181 1 0.749267 0.082477 0.083497 1 Si Si182 1 0.749124 0.083317 0.417519 1 Si Si183 1 0.750138 0.083271 0.750049 1 Si Si184 1 0.749296 0.417616 0.083207 1 Si Si185 1 0.749872 0.416850 0.416619 1 Si Si186 1 0.749188 0.416711 0.749247 1 Si Si187 1 0.749401 0.750041 0.083309 1 Si Si188 1 0.749689 0.750004 0.416761 1 Si Si189 1 0.749921 0.750125 0.749838 1 Si Si190 1 0.170276 0.163114 0.996402 1 Si Si191 1 0.167032 0.166254 0.335523 1 Si Si192 1 0.166864 0.166489 0.666538 1 Si Si193 1 0.167056 0.502206 0.999612 1 Si Si194 1 0.167045 0.501241 0.334648 1 Si Si195 1 0.166577 0.500496 0.666185 1 Si Si196 1 0.166841 0.833179 0.999778 1 Si Si197 1 0.166574 0.833012 0.333761 1 Si Si198 1 0.166768 0.832897 0.666189 1 Si Si199 1 0.500298 0.166590 0.999884 1 Si Si200 1 0.500374 0.166693 0.333771 1 Si Si201 1 0.500420 0.166584 0.666298 1 Si Si202 1 0.500315 0.500623 0.000006 1 Si Si203 1 0.499985 0.500181 0.333509 1 Si Si204 1 0.499919 0.500136 0.666724 1 Si Si205 1 0.500448 0.832850 0.999774 1 Si Si206 1 0.499795 0.833472 0.333416 1 Si Si207 1 0.499944 0.833431 0.666606 1 Si Si208 1 0.831179 0.166247 0.999617 1 Si Si209 1 0.832028 0.166275 0.334624 1 Si Si210 1 0.832873 0.166728 0.666283 1 Si Si211 1 0.832116 0.501328 0.999579 1 Si Si212 1 0.833538 0.499710 0.332993 1 Si Si213 1 0.833135 0.500167 0.666612 1 Si Si214 1 0.832801 0.833001 0.000015 1 Si Si215 1 0.833074 0.833212 0.333519 1 Si Si216 1 0.833159 0.833425 0.666569 1 Cl Cl217 1 0.083369 0.250008 0.083423 1