# 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 0.257369 0.250444 0.082850 1 Si Si2 1 0.250593 0.250049 0.417763 1 Si Si3 1 0.250039 0.249975 0.749635 1 Si Si4 1 0.250050 0.583674 0.083299 1 Si Si5 1 0.250039 0.583638 0.417054 1 Si Si6 1 0.249888 0.583561 0.749690 1 Si Si7 1 0.250584 0.915481 0.083274 1 Si Si8 1 0.250093 0.916927 0.416423 1 Si Si9 1 0.250033 0.916245 0.749629 1 Si Si10 1 0.583527 0.249931 0.083431 1 Si Si11 1 0.583541 0.249860 0.416984 1 Si Si12 1 0.583423 0.249905 0.749721 1 Si Si13 1 0.583505 0.583615 0.083410 1 Si Si14 1 0.583268 0.583276 0.416618 1 Si Si15 1 0.583203 0.583209 0.750100 1 Si Si16 1 0.583451 0.916349 0.083514 1 Si Si17 1 0.583292 0.916737 0.416582 1 Si Si18 1 0.583192 0.916722 0.750074 1 Si Si19 1 0.913820 0.250929 0.082390 1 Si Si20 1 0.915764 0.249499 0.417401 1 Si Si21 1 0.916124 0.250125 0.749442 1 Si Si22 1 0.916107 0.583895 0.083102 1 Si Si23 1 0.916762 0.583243 0.416548 1 Si Si24 1 0.916704 0.583136 0.750179 1 Si Si25 1 0.915766 0.915909 0.083846 1 Si Si26 1 0.916715 0.916304 0.416984 1 Si Si27 1 0.916651 0.916844 0.750090 1 Si Si28 1 0.997259 0.997537 0.997288 1 Si Si29 1 0.000557 0.999159 0.334127 1 Si Si30 1 0.999973 0.999917 0.666536 1 Si Si31 1 0.000964 0.332341 0.000950 1 Si Si32 1 0.997231 0.336046 0.335750 1 Si Si33 1 0.999882 0.333351 0.666591 1 Si Si34 1 0.999790 0.666805 0.999853 1 Si Si35 1 0.000077 0.666733 0.333419 1 Si Si36 1 0.999967 0.666443 0.666844 1 Si Si37 1 0.334055 0.999226 0.000542 1 Si Si38 1 0.332493 0.000775 0.332577 1 Si Si39 1 0.333424 0.999883 0.666568 1 Si Si40 1 0.335768 0.336061 0.997329 1 Si Si41 1 0.334109 0.332802 0.334088 1 Si Si42 1 0.333396 0.333183 0.666501 1 Si Si43 1 0.333405 0.666812 0.000091 1 Si Si44 1 0.333447 0.666702 0.333455 1 Si Si45 1 0.333213 0.666820 0.666497 1 Si Si46 1 0.666432 0.999957 0.000137 1 Si Si47 1 0.666621 0.999830 0.333461 1 Si Si48 1 0.666444 0.999976 0.666531 1 Si Si49 1 0.666530 0.333419 0.999912 1 Si Si50 1 0.666564 0.333236 0.333430 1 Si Si51 1 0.666756 0.333364 0.666836 1 Si Si52 1 0.666801 0.666529 0.999967 1 Si Si53 1 0.666514 0.666887 0.333440 1 Si Si54 1 0.666625 0.666625 0.666701 1 Si Si55 1 0.248898 0.084377 0.248939 1 Si Si56 1 0.250115 0.083162 0.583367 1 Si Si57 1 0.252613 0.080698 0.914247 1 Si Si58 1 0.252658 0.419080 0.252605 1 Si Si59 1 0.249822 0.416649 0.583442 1 Si Si60 1 0.249404 0.417456 0.915879 1 Si Si61 1 0.250086 0.749803 0.250108 1 Si Si62 1 0.249981 0.750181 0.583113 1 Si Si63 1 0.249815 0.749857 0.916594 1 Si Si64 1 0.583523 0.083187 0.250098 1 Si Si65 1 0.583130 0.083202 0.583096 1 Si Si66 1 0.583348 0.083481 0.916609 1 Si Si67 1 0.583504 0.416741 0.249903 1 Si Si68 1 0.583446 0.416586 0.583475 1 Si Si69 1 0.583363 0.416744 0.916505 1 Si Si70 1 0.583163 0.750232 0.250159 1 Si Si71 1 0.583206 0.749942 0.583351 1 Si Si72 1 0.583395 0.749804 0.916741 1 Si Si73 1 0.914331 0.080667 0.252657 1 Si Si74 1 0.916442 0.083428 0.583461 1 Si Si75 1 0.915835 0.083899 0.915884 1 Si Si76 1 0.915833 0.417491 0.249385 1 Si Si77 1 0.916517 0.416737 0.583480 1 Si Si78 1 0.917343 0.415918 0.917362 1 Si Si79 1 0.916540 0.749796 0.249915 1 Si Si80 1 0.916705 0.749798 0.583565 1 Si Si81 1 0.916402 0.749946 0.916504 1 Si Si82 1 0.992406 0.166347 0.166952 1 Si Si83 1 0.999877 0.166621 0.500325 1 Si Si84 1 0.999401 0.166562 0.832178 1 Si Si85 1 0.999388 0.501157 0.166668 1 Si Si86 1 0.999961 0.500348 0.500409 1 Si Si87 1 0.999857 0.499753 0.833559 1 Si Si88 1 0.999912 0.832989 0.166693 1 Si Si89 1 0.000050 0.832998 0.500299 1 Si Si90 1 0.999908 0.832946 0.832914 1 Si Si91 1 0.335977 0.165873 0.167491 1 Si Si92 1 0.333841 0.166440 0.500496 1 Si Si93 1 0.334165 0.167130 0.832562 1 Si Si94 1 0.334193 0.500806 0.166192 1 Si Si95 1 0.333212 0.499782 0.499986 1 Si Si96 1 0.333258 0.500271 0.833005 1 Si Si97 1 0.333810 0.832719 0.166894 1 Si Si98 1 0.333235 0.833527 0.499858 1 Si Si99 1 0.333197 0.833348 0.833510 1 Si Si100 1 0.666497 0.166714 0.166611 1 Si Si101 1 0.666547 0.166623 0.500229 1 Si Si102 1 0.666429 0.166757 0.833051 1 Si Si103 1 0.666521 0.500341 0.166610 1 Si Si104 1 0.666707 0.499879 0.500004 1 Si Si105 1 0.666624 0.499895 0.833421 1 Si Si106 1 0.666528 0.833132 0.166718 1 Si Si107 1 0.666655 0.833405 0.500014 1 Si Si108 1 0.666624 0.833344 0.833472 1 Si Si109 1 0.082918 0.250500 0.257560 1 Si Si110 1 0.083362 0.249861 0.583545 1 Si Si111 1 0.082487 0.250798 0.913975 1 Si Si112 1 0.083287 0.583676 0.249981 1 Si Si113 1 0.083371 0.583534 0.583499 1 Si Si114 1 0.083057 0.583887 0.916194 1 Si Si115 1 0.083277 0.915456 0.250601 1 Si Si116 1 0.083351 0.916309 0.583566 1 Si Si117 1 0.083798 0.915899 0.915780 1 Si Si118 1 0.417835 0.250058 0.250590 1 Si Si119 1 0.416988 0.249809 0.583492 1 Si Si120 1 0.417376 0.249525 0.915821 1 Si Si121 1 0.417136 0.583671 0.250104 1 Si Si122 1 0.416458 0.583257 0.583298 1 Si Si123 1 0.416449 0.583292 0.916729 1 Si Si124 1 0.416349 0.916902 0.250190 1 Si Si125 1 0.416558 0.916769 0.583269 1 Si Si126 1 0.416924 0.916326 0.916748 1 Si Si127 1 0.749667 0.250018 0.250054 1 Si Si128 1 0.749692 0.249969 0.583506 1 Si Si129 1 0.749376 0.250178 0.916162 1 Si Si130 1 0.749682 0.583673 0.250027 1 Si Si131 1 0.750090 0.583162 0.583373 1 Si Si132 1 0.750080 0.583121 0.916744 1 Si Si133 1 0.749686 0.916214 0.250105 1 Si Si134 1 0.750033 0.916760 0.583353 1 Si Si135 1 0.749891 0.916866 0.916775 1 Si Si136 1 0.167486 0.997233 0.167481 1 Si Si137 1 0.166773 0.999431 0.500591 1 Si Si138 1 0.166158 0.999168 0.832537 1 Si Si139 1 0.167112 0.340724 0.167012 1 Si Si140 1 0.166615 0.333291 0.500263 1 Si Si141 1 0.166714 0.333875 0.832190 1 Si Si142 1 0.166584 0.666831 0.166564 1 Si Si143 1 0.166635 0.666738 0.500200 1 Si Si144 1 0.166526 0.666756 0.833052 1 Si Si145 1 0.500517 0.999504 0.166923 1 Si Si146 1 0.499794 0.000017 0.499774 1 Si Si147 1 0.499922 0.000031 0.833518 1 Si Si148 1 0.500319 0.333392 0.166682 1 Si Si149 1 0.500242 0.333201 0.500247 1 Si Si150 1 0.500307 0.333324 0.832879 1 Si Si151 1 0.500278 0.666803 0.166746 1 Si Si152 1 0.499811 0.666586 0.499925 1 Si Si153 1 0.499877 0.666619 0.833403 1 Si Si154 1 0.832596 0.999168 0.166225 1 Si Si155 1 0.833451 0.999999 0.499965 1 Si Si156 1 0.832946 0.000053 0.833083 1 Si Si157 1 0.832135 0.333955 0.166725 1 Si Si158 1 0.832897 0.333355 0.500382 1 Si Si159 1 0.833518 0.333410 0.833561 1 Si Si160 1 0.832976 0.666800 0.166570 1 Si Si161 1 0.833451 0.666550 0.500058 1 Si Si162 1 0.833324 0.666565 0.833397 1 Si Si163 1 0.082923 0.075810 0.082813 1 Si Si164 1 0.083217 0.082706 0.417843 1 Si Si165 1 0.083272 0.083266 0.749597 1 Si Si166 1 0.082473 0.419348 0.082459 1 Si Si167 1 0.083811 0.417507 0.417381 1 Si Si168 1 0.083095 0.417105 0.749451 1 Si Si169 1 0.083310 0.749766 0.083372 1 Si Si170 1 0.083419 0.749770 0.416989 1 Si Si171 1 0.083323 0.749783 0.749788 1 Si Si172 1 0.417758 0.082737 0.083302 1 Si Si173 1 0.416426 0.083185 0.416331 1 Si Si174 1 0.417058 0.083240 0.749635 1 Si Si175 1 0.417440 0.417573 0.083820 1 Si Si176 1 0.416977 0.416606 0.416992 1 Si Si177 1 0.416458 0.416551 0.749978 1 Si Si178 1 0.416987 0.749780 0.083517 1 Si Si179 1 0.416504 0.750066 0.416609 1 Si Si180 1 0.416452 0.750043 0.750037 1 Si Si181 1 0.749651 0.083262 0.083324 1 Si Si182 1 0.749662 0.083244 0.417066 1 Si Si183 1 0.749609 0.083356 0.749752 1 Si Si184 1 0.749389 0.417184 0.083143 1 Si Si185 1 0.750044 0.416601 0.416505 1 Si Si186 1 0.750084 0.416560 0.750222 1 Si Si187 1 0.749701 0.749859 0.083391 1 Si Si188 1 0.750076 0.750053 0.416767 1 Si Si189 1 0.750009 0.750021 0.750150 1 Si Si190 1 0.167107 0.166292 0.992665 1 Si Si191 1 0.167473 0.165799 0.336091 1 Si Si192 1 0.166638 0.166655 0.666449 1 Si Si193 1 0.166696 0.501147 0.999413 1 Si Si194 1 0.166157 0.500742 0.334112 1 Si Si195 1 0.166532 0.500211 0.666504 1 Si Si196 1 0.166620 0.833023 0.999977 1 Si Si197 1 0.166868 0.832702 0.333853 1 Si Si198 1 0.166597 0.833070 0.666565 1 Si Si199 1 0.500247 0.166695 0.000014 1 Si Si200 1 0.500645 0.166461 0.333802 1 Si Si201 1 0.500219 0.166591 0.666508 1 Si Si202 1 0.500379 0.500440 0.999945 1 Si Si203 1 0.500025 0.499806 0.333319 1 Si Si204 1 0.499910 0.499884 0.666680 1 Si Si205 1 0.500222 0.833057 0.000138 1 Si Si206 1 0.499796 0.833512 0.333343 1 Si Si207 1 0.499831 0.833395 0.666714 1 Si Si208 1 0.832128 0.166592 0.999387 1 Si Si209 1 0.832601 0.167119 0.334146 1 Si Si210 1 0.832922 0.166732 0.666548 1 Si Si211 1 0.833518 0.499745 0.999846 1 Si Si212 1 0.833035 0.500314 0.333305 1 Si Si213 1 0.833390 0.499842 0.666779 1 Si Si214 1 0.832837 0.833003 0.999962 1 Si Si215 1 0.833494 0.833279 0.333334 1 Si Si216 1 0.833386 0.833330 0.666771 1 P P217 1 0.124715 0.208236 0.125219 1