# generated using pymatgen data_Si216P _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 Si216P _chemical_formula_sum 'Si216 P1' _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 0.257564 0.250461 0.082952 1 Si Si2 1 0.250851 0.250072 0.418292 1 Si Si3 1 0.250015 0.250048 0.749519 1 Si Si4 1 0.250092 0.583829 0.083337 1 Si Si5 1 0.250303 0.583627 0.417273 1 Si Si6 1 0.250009 0.583872 0.749471 1 Si Si7 1 0.250807 0.915075 0.083294 1 Si Si8 1 0.250341 0.916866 0.416520 1 Si Si9 1 0.250242 0.916108 0.749784 1 Si Si10 1 0.583489 0.250140 0.083258 1 Si Si11 1 0.583609 0.250026 0.417202 1 Si Si12 1 0.583419 0.249996 0.749684 1 Si Si13 1 0.583402 0.583724 0.083380 1 Si Si14 1 0.583347 0.583472 0.416953 1 Si Si15 1 0.583282 0.583403 0.749920 1 Si Si16 1 0.583620 0.916217 0.083351 1 Si Si17 1 0.583330 0.916541 0.416884 1 Si Si18 1 0.583256 0.916481 0.749985 1 Si Si19 1 0.913387 0.251160 0.082256 1 Si Si20 1 0.915882 0.249775 0.417540 1 Si Si21 1 0.915884 0.250333 0.749336 1 Si Si22 1 0.915854 0.584049 0.082999 1 Si Si23 1 0.916477 0.583627 0.416670 1 Si Si24 1 0.916433 0.583159 0.750233 1 Si Si25 1 0.915898 0.915788 0.083607 1 Si Si26 1 0.916570 0.915972 0.417440 1 Si Si27 1 0.916424 0.916692 0.749687 1 Si Si28 1 0.996646 0.997798 0.996680 1 Si Si29 1 0.000822 0.998570 0.334795 1 Si Si30 1 0.999966 0.999804 0.666503 1 Si Si31 1 0.000946 0.332409 0.001035 1 Si Si32 1 0.996643 0.336727 0.335559 1 Si Si33 1 0.999752 0.333554 0.666501 1 Si Si34 1 0.999751 0.666852 0.999775 1 Si Si35 1 0.999985 0.666842 0.333561 1 Si Si36 1 0.999804 0.666404 0.666959 1 Si Si37 1 0.334727 0.998596 0.000879 1 Si Si38 1 0.332684 0.000685 0.332694 1 Si Si39 1 0.333475 0.999813 0.666821 1 Si Si40 1 0.335577 0.336715 0.996668 1 Si Si41 1 0.334786 0.332529 0.334830 1 Si Si42 1 0.333500 0.333369 0.666523 1 Si Si43 1 0.333531 0.666833 0.999994 1 Si Si44 1 0.333537 0.666630 0.333595 1 Si Si45 1 0.333525 0.667005 0.666465 1 Si Si46 1 0.666532 0.999807 0.999983 1 Si Si47 1 0.666735 0.999806 0.333597 1 Si Si48 1 0.666312 0.999760 0.666447 1 Si Si49 1 0.666445 0.333576 0.999787 1 Si Si50 1 0.666521 0.333415 0.333621 1 Si Si51 1 0.666914 0.333442 0.666987 1 Si Si52 1 0.666889 0.666446 0.999950 1 Si Si53 1 0.666351 0.666964 0.333588 1 Si Si54 1 0.666624 0.666634 0.666726 1 Si Si55 1 0.248994 0.084374 0.249008 1 Si Si56 1 0.250232 0.083128 0.583558 1 Si Si57 1 0.253290 0.080007 0.914454 1 Si Si58 1 0.253364 0.418950 0.253384 1 Si Si59 1 0.250007 0.416928 0.583507 1 Si Si60 1 0.249168 0.418126 0.915234 1 Si Si61 1 0.250248 0.749825 0.250260 1 Si Si62 1 0.250219 0.750257 0.583116 1 Si Si63 1 0.249982 0.749831 0.916467 1 Si Si64 1 0.583562 0.083135 0.250280 1 Si Si65 1 0.583064 0.083116 0.583156 1 Si Si66 1 0.583453 0.083275 0.916462 1 Si Si67 1 0.583440 0.416949 0.250153 1 Si Si68 1 0.583689 0.416822 0.583752 1 Si Si69 1 0.583143 0.416868 0.916512 1 Si Si70 1 0.583113 0.750282 0.250234 1 Si Si71 1 0.583330 0.749906 0.583536 1 Si Si72 1 0.583680 0.749698 0.916585 1 Si Si73 1 0.914418 0.080017 0.253352 1 Si Si74 1 0.916400 0.083290 0.583475 1 Si Si75 1 0.915230 0.084198 0.915254 1 Si Si76 1 0.915211 0.418164 0.249164 1 Si Si77 1 0.916439 0.416870 0.583277 1 Si Si78 1 0.917238 0.416063 0.917353 1 Si Si79 1 0.916399 0.749891 0.250123 1 Si Si80 1 0.916492 0.749695 0.583712 1 Si Si81 1 0.916453 0.750099 0.916432 1 Si Si82 1 0.992372 0.166340 0.167070 1 Si Si83 1 0.999872 0.166645 0.500431 1 Si Si84 1 0.999175 0.166621 0.831779 1 Si Si85 1 0.999156 0.501629 0.166741 1 Si Si86 1 0.999724 0.500582 0.500302 1 Si Si87 1 0.999674 0.499847 0.833532 1 Si Si88 1 0.999878 0.832895 0.166739 1 Si Si89 1 0.000004 0.832768 0.500610 1 Si Si90 1 0.999705 0.833060 0.832723 1 Si Si91 1 0.336552 0.165632 0.167781 1 Si Si92 1 0.334127 0.166314 0.500717 1 Si Si93 1 0.334010 0.166961 0.832463 1 Si Si94 1 0.334109 0.500928 0.166449 1 Si Si95 1 0.333558 0.500015 0.500320 1 Si Si96 1 0.333472 0.500712 0.832651 1 Si Si97 1 0.334121 0.832671 0.167043 1 Si Si98 1 0.333530 0.833531 0.499887 1 Si Si99 1 0.333501 0.833104 0.833436 1 Si Si100 1 0.666481 0.166627 0.166767 1 Si Si101 1 0.666561 0.166562 0.500386 1 Si Si102 1 0.666418 0.166583 0.832902 1 Si Si103 1 0.666377 0.500473 0.166772 1 Si Si104 1 0.666697 0.500153 0.500240 1 Si Si105 1 0.666582 0.500079 0.833301 1 Si Si106 1 0.666604 0.833044 0.166796 1 Si Si107 1 0.666544 0.833156 0.500188 1 Si Si108 1 0.666640 0.833251 0.833293 1 Si Si109 1 0.082931 0.250451 0.257595 1 Si Si110 1 0.083185 0.250127 0.583489 1 Si Si111 1 0.082198 0.251166 0.913468 1 Si Si112 1 0.083321 0.583847 0.250088 1 Si Si113 1 0.083263 0.583710 0.583474 1 Si Si114 1 0.082962 0.584009 0.915927 1 Si Si115 1 0.083266 0.915092 0.250866 1 Si Si116 1 0.083341 0.916205 0.583614 1 Si Si117 1 0.083542 0.915785 0.915909 1 Si Si118 1 0.418267 0.250089 0.250886 1 Si Si119 1 0.417147 0.250015 0.583647 1 Si Si120 1 0.417521 0.249736 0.915922 1 Si Si121 1 0.417222 0.583632 0.250382 1 Si Si122 1 0.416806 0.583524 0.583418 1 Si Si123 1 0.416639 0.583627 0.916485 1 Si Si124 1 0.416510 0.916901 0.250309 1 Si Si125 1 0.416771 0.916518 0.583517 1 Si Si126 1 0.417321 0.915958 0.916656 1 Si Si127 1 0.749487 0.250089 0.250113 1 Si Si128 1 0.749636 0.250041 0.583466 1 Si Si129 1 0.749259 0.250321 0.915935 1 Si Si130 1 0.749435 0.583917 0.250060 1 Si Si131 1 0.749953 0.583456 0.583506 1 Si Si132 1 0.750083 0.583205 0.916511 1 Si Si133 1 0.749743 0.916130 0.250369 1 Si Si134 1 0.749769 0.916499 0.583339 1 Si Si135 1 0.749762 0.916732 0.916463 1 Si Si136 1 0.167747 0.996812 0.167771 1 Si Si137 1 0.167041 0.999250 0.500705 1 Si Si138 1 0.166343 0.999264 0.832469 1 Si Si139 1 0.167067 0.341002 0.167080 1 Si Si140 1 0.166693 0.333440 0.500450 1 Si Si141 1 0.166714 0.334204 0.831761 1 Si Si142 1 0.166754 0.666887 0.166747 1 Si Si143 1 0.166753 0.666772 0.500380 1 Si Si144 1 0.166663 0.666889 0.832892 1 Si Si145 1 0.500726 0.999289 0.167042 1 Si Si146 1 0.499798 0.999799 0.499936 1 Si Si147 1 0.500167 0.999771 0.833410 1 Si Si148 1 0.500463 0.333461 0.166753 1 Si Si149 1 0.500596 0.333336 0.500651 1 Si Si150 1 0.500251 0.333585 0.832765 1 Si Si151 1 0.500311 0.666790 0.166831 1 Si Si152 1 0.500096 0.666733 0.500188 1 Si Si153 1 0.500180 0.666662 0.833305 1 Si Si154 1 0.832440 0.999244 0.166433 1 Si Si155 1 0.833299 0.999772 0.500268 1 Si Si156 1 0.832673 0.999888 0.832628 1 Si Si157 1 0.831702 0.334238 0.166759 1 Si Si158 1 0.832756 0.333600 0.500303 1 Si Si159 1 0.833477 0.333575 0.833547 1 Si Si160 1 0.832873 0.666949 0.166746 1 Si Si161 1 0.833233 0.666668 0.500185 1 Si Si162 1 0.833149 0.666736 0.833233 1 Si Si163 1 0.082933 0.075818 0.082956 1 Si Si164 1 0.083265 0.082509 0.418273 1 Si Si165 1 0.083277 0.083272 0.749525 1 Si Si166 1 0.082229 0.419946 0.082251 1 Si Si167 1 0.083588 0.417462 0.417567 1 Si Si168 1 0.082940 0.417454 0.749332 1 Si Si169 1 0.083181 0.749835 0.083247 1 Si Si170 1 0.083329 0.749755 0.417183 1 Si Si171 1 0.083279 0.749887 0.749648 1 Si Si172 1 0.418240 0.082526 0.083306 1 Si Si173 1 0.416518 0.083006 0.416537 1 Si Si174 1 0.417167 0.083048 0.749792 1 Si Si175 1 0.417560 0.417457 0.083639 1 Si Si176 1 0.417367 0.416768 0.417486 1 Si Si177 1 0.416612 0.416864 0.749735 1 Si Si178 1 0.417143 0.749744 0.083357 1 Si Si179 1 0.416827 0.750015 0.416853 1 Si Si180 1 0.416820 0.749977 0.750055 1 Si Si181 1 0.749520 0.083265 0.083351 1 Si Si182 1 0.749722 0.083072 0.417249 1 Si Si183 1 0.749442 0.083279 0.749459 1 Si Si184 1 0.749236 0.417469 0.083005 1 Si Si185 1 0.749759 0.416937 0.416703 1 Si Si186 1 0.750119 0.416795 0.750291 1 Si Si187 1 0.749662 0.749944 0.083317 1 Si Si188 1 0.749838 0.749969 0.416925 1 Si Si189 1 0.749795 0.750013 0.749919 1 Si Si190 1 0.167029 0.166347 0.992405 1 Si Si191 1 0.167755 0.165598 0.336587 1 Si Si192 1 0.166694 0.166611 0.666467 1 Si Si193 1 0.166750 0.501603 0.999181 1 Si Si194 1 0.166411 0.500940 0.334110 1 Si Si195 1 0.166663 0.500463 0.666458 1 Si Si196 1 0.166649 0.832893 0.999927 1 Si Si197 1 0.167037 0.832658 0.334135 1 Si Si198 1 0.166747 0.832993 0.666590 1 Si Si199 1 0.500438 0.166648 0.999941 1 Si Si200 1 0.500709 0.166324 0.334150 1 Si Si201 1 0.500299 0.166550 0.666625 1 Si Si202 1 0.500258 0.500615 0.999782 1 Si Si203 1 0.500219 0.500013 0.333682 1 Si Si204 1 0.500090 0.500108 0.666674 1 Si Si205 1 0.500565 0.832779 0.000048 1 Si Si206 1 0.499839 0.833543 0.333514 1 Si Si207 1 0.500062 0.833168 0.666771 1 Si Si208 1 0.831740 0.166611 0.999205 1 Si Si209 1 0.832413 0.166967 0.334074 1 Si Si210 1 0.832868 0.166627 0.666436 1 Si Si211 1 0.833398 0.499896 0.999735 1 Si Si212 1 0.832646 0.500754 0.333490 1 Si Si213 1 0.833215 0.500038 0.666750 1 Si Si214 1 0.832774 0.833071 0.999719 1 Si Si215 1 0.833323 0.833092 0.333664 1 Si Si216 1 0.833132 0.833217 0.666653 1 P P217 1 0.124924 0.208452 0.124968 1