# generated using pymatgen data_Si215Sn _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 Si215Sn _chemical_formula_sum 'Si215 Sn1' _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 0.250000 0.250000 0.417008 1 Si Si2 1 0.250000 0.250000 0.749660 1 Si Si3 1 0.250000 0.583674 0.083334 1 Si Si4 1 0.250117 0.584331 0.417665 1 Si Si5 1 0.249883 0.584331 0.749002 1 Si Si6 1 0.250000 0.916326 0.083334 1 Si Si7 1 0.249883 0.915669 0.417665 1 Si Si8 1 0.250117 0.915669 0.749003 1 Si Si9 1 0.583674 0.250000 0.083334 1 Si Si10 1 0.584331 0.250117 0.417665 1 Si Si11 1 0.584331 0.249883 0.749003 1 Si Si12 1 0.584329 0.584329 0.083453 1 Si Si13 1 0.583432 0.583432 0.416753 1 Si Si14 1 0.583311 0.583311 0.750035 1 Si Si15 1 0.584329 0.915671 0.083219 1 Si Si16 1 0.583312 0.916688 0.416632 1 Si Si17 1 0.583429 0.916571 0.749906 1 Si Si18 1 0.916326 0.250000 0.083334 1 Si Si19 1 0.915669 0.249883 0.417665 1 Si Si20 1 0.915669 0.250117 0.749002 1 Si Si21 1 0.915671 0.584329 0.083219 1 Si Si22 1 0.916688 0.583312 0.416632 1 Si Si23 1 0.916571 0.583429 0.749906 1 Si Si24 1 0.915671 0.915671 0.083453 1 Si Si25 1 0.916568 0.916568 0.416753 1 Si Si26 1 0.916689 0.916689 0.750035 1 Si Si27 1 0.998464 0.998464 0.999923 1 Si Si28 1 0.999953 0.999953 0.333380 1 Si Si29 1 0.999866 0.999866 0.666540 1 Si Si30 1 0.999797 0.333304 0.000030 1 Si Si31 1 0.998463 0.333410 0.334869 1 Si Si32 1 0.999833 0.333459 0.666490 1 Si Si33 1 0.999832 0.666844 0.999876 1 Si Si34 1 0.999872 0.666802 0.333458 1 Si Si35 1 0.999869 0.666696 0.666640 1 Si Si36 1 0.333304 0.999797 0.000030 1 Si Si37 1 0.333410 0.998463 0.334869 1 Si Si38 1 0.333459 0.999833 0.666490 1 Si Si39 1 0.339756 0.339756 0.993578 1 Si Si40 1 0.333304 0.333304 0.333537 1 Si Si41 1 0.333434 0.333434 0.666463 1 Si Si42 1 0.333433 0.666871 0.999901 1 Si Si43 1 0.333458 0.666844 0.333502 1 Si Si44 1 0.333514 0.667118 0.666216 1 Si Si45 1 0.666844 0.999832 0.999876 1 Si Si46 1 0.666802 0.999872 0.333458 1 Si Si47 1 0.666696 0.999869 0.666640 1 Si Si48 1 0.666871 0.333433 0.999901 1 Si Si49 1 0.666844 0.333458 0.333502 1 Si Si50 1 0.667118 0.333514 0.666216 1 Si Si51 1 0.667106 0.667106 0.999812 1 Si Si52 1 0.666698 0.666698 0.333458 1 Si Si53 1 0.666643 0.666643 0.666692 1 Si Si54 1 0.250163 0.081228 0.252106 1 Si Si55 1 0.250000 0.083145 0.583334 1 Si Si56 1 0.249837 0.081228 0.914562 1 Si Si57 1 0.249837 0.418772 0.252106 1 Si Si58 1 0.250000 0.416855 0.583334 1 Si Si59 1 0.250163 0.418772 0.914562 1 Si Si60 1 0.250000 0.750000 0.250188 1 Si Si61 1 0.250000 0.750000 0.583351 1 Si Si62 1 0.250000 0.750000 0.916480 1 Si Si63 1 0.583665 0.083185 0.250149 1 Si Si64 1 0.583475 0.083119 0.583338 1 Si Si65 1 0.583448 0.083266 0.916600 1 Si Si66 1 0.583448 0.416734 0.250068 1 Si Si67 1 0.583475 0.416882 0.583329 1 Si Si68 1 0.583665 0.416815 0.916519 1 Si Si69 1 0.583477 0.749997 0.250207 1 Si Si70 1 0.583432 0.750000 0.583334 1 Si Si71 1 0.583474 0.750005 0.916456 1 Si Si72 1 0.916552 0.083266 0.250068 1 Si Si73 1 0.916525 0.083118 0.583329 1 Si Si74 1 0.916335 0.083185 0.916519 1 Si Si75 1 0.916335 0.416815 0.250149 1 Si Si76 1 0.916525 0.416881 0.583338 1 Si Si77 1 0.916552 0.416734 0.916600 1 Si Si78 1 0.916523 0.750003 0.250207 1 Si Si79 1 0.916568 0.750000 0.583334 1 Si Si80 1 0.916526 0.749995 0.916456 1 Si Si81 1 0.999797 0.166696 0.166638 1 Si Si82 1 0.999832 0.166541 0.500178 1 Si Si83 1 0.998464 0.166590 0.831798 1 Si Si84 1 0.998465 0.501535 0.166744 1 Si Si85 1 0.999865 0.500135 0.500127 1 Si Si86 1 0.999954 0.500046 0.833288 1 Si Si87 1 0.999832 0.833156 0.166792 1 Si Si88 1 0.999867 0.833304 0.500025 1 Si Si89 1 0.999870 0.833199 0.833211 1 Si Si90 1 0.339756 0.160244 0.173090 1 Si Si91 1 0.333436 0.166564 0.500203 1 Si Si92 1 0.333304 0.166696 0.833131 1 Si Si93 1 0.333304 0.500203 0.166638 1 Si Si94 1 0.333459 0.500168 0.500178 1 Si Si95 1 0.333410 0.501536 0.831798 1 Si Si96 1 0.333433 0.833129 0.166767 1 Si Si97 1 0.333511 0.832885 0.500455 1 Si Si98 1 0.333458 0.833157 0.833167 1 Si Si99 1 0.666871 0.166567 0.166767 1 Si Si100 1 0.667115 0.166489 0.500455 1 Si Si101 1 0.666843 0.166542 0.833167 1 Si Si102 1 0.666844 0.500168 0.166792 1 Si Si103 1 0.666696 0.500133 0.500025 1 Si Si104 1 0.666801 0.500130 0.833211 1 Si Si105 1 0.667130 0.832870 0.166820 1 Si Si106 1 0.666643 0.833357 0.499976 1 Si Si107 1 0.666696 0.833304 0.833207 1 Si Si108 1 0.081228 0.250163 0.252106 1 Si Si109 1 0.083145 0.250000 0.583334 1 Si Si110 1 0.081228 0.249837 0.914562 1 Si Si111 1 0.083185 0.583665 0.250149 1 Si Si112 1 0.083119 0.583475 0.583338 1 Si Si113 1 0.083266 0.583448 0.916600 1 Si Si114 1 0.083266 0.916552 0.250068 1 Si Si115 1 0.083118 0.916525 0.583329 1 Si Si116 1 0.083185 0.916335 0.916519 1 Si Si117 1 0.418772 0.249837 0.252106 1 Si Si118 1 0.416855 0.250000 0.583334 1 Si Si119 1 0.418772 0.250163 0.914562 1 Si Si120 1 0.416734 0.583448 0.250068 1 Si Si121 1 0.416882 0.583475 0.583329 1 Si Si122 1 0.416815 0.583665 0.916519 1 Si Si123 1 0.416815 0.916335 0.250149 1 Si Si124 1 0.416881 0.916525 0.583338 1 Si Si125 1 0.416734 0.916552 0.916600 1 Si Si126 1 0.750000 0.250000 0.250188 1 Si Si127 1 0.750000 0.250000 0.583351 1 Si Si128 1 0.750000 0.250000 0.916480 1 Si Si129 1 0.749997 0.583477 0.250207 1 Si Si130 1 0.750000 0.583432 0.583334 1 Si Si131 1 0.750005 0.583474 0.916456 1 Si Si132 1 0.750003 0.916523 0.250207 1 Si Si133 1 0.750000 0.916568 0.583334 1 Si Si134 1 0.749995 0.916526 0.916456 1 Si Si135 1 0.166696 0.999797 0.166638 1 Si Si136 1 0.166541 0.999832 0.500178 1 Si Si137 1 0.166590 0.998464 0.831798 1 Si Si138 1 0.160244 0.339756 0.173090 1 Si Si139 1 0.166564 0.333436 0.500203 1 Si Si140 1 0.166696 0.333304 0.833131 1 Si Si141 1 0.166567 0.666871 0.166767 1 Si Si142 1 0.166489 0.667115 0.500455 1 Si Si143 1 0.166542 0.666843 0.833167 1 Si Si144 1 0.501535 0.998465 0.166744 1 Si Si145 1 0.500135 0.999865 0.500127 1 Si Si146 1 0.500046 0.999954 0.833288 1 Si Si147 1 0.500203 0.333304 0.166638 1 Si Si148 1 0.500168 0.333459 0.500178 1 Si Si149 1 0.501536 0.333410 0.831798 1 Si Si150 1 0.500168 0.666844 0.166792 1 Si Si151 1 0.500133 0.666696 0.500025 1 Si Si152 1 0.500130 0.666801 0.833211 1 Si Si153 1 0.833156 0.999832 0.166792 1 Si Si154 1 0.833304 0.999867 0.500025 1 Si Si155 1 0.833199 0.999870 0.833211 1 Si Si156 1 0.833129 0.333433 0.166767 1 Si Si157 1 0.832885 0.333511 0.500455 1 Si Si158 1 0.833157 0.333458 0.833167 1 Si Si159 1 0.832870 0.667130 0.166820 1 Si Si160 1 0.833357 0.666643 0.499976 1 Si Si161 1 0.833304 0.666696 0.833207 1 Si Si162 1 0.081228 0.081228 0.083172 1 Si Si163 1 0.083266 0.083266 0.416783 1 Si Si164 1 0.083183 0.083183 0.749669 1 Si Si165 1 0.081229 0.418772 0.083497 1 Si Si166 1 0.083179 0.416821 0.416996 1 Si Si167 1 0.083266 0.416734 0.749886 1 Si Si168 1 0.083146 0.750000 0.083334 1 Si Si169 1 0.083122 0.750004 0.416808 1 Si Si170 1 0.083121 0.749996 0.749861 1 Si Si171 1 0.418771 0.081229 0.083497 1 Si Si172 1 0.416821 0.083179 0.416996 1 Si Si173 1 0.416734 0.083266 0.749886 1 Si Si174 1 0.418772 0.418772 0.083172 1 Si Si175 1 0.416734 0.416734 0.416783 1 Si Si176 1 0.416817 0.416817 0.749669 1 Si Si177 1 0.416854 0.750000 0.083334 1 Si Si178 1 0.416878 0.749996 0.416808 1 Si Si179 1 0.416879 0.750004 0.749861 1 Si Si180 1 0.750000 0.083146 0.083334 1 Si Si181 1 0.750004 0.083122 0.416808 1 Si Si182 1 0.749996 0.083121 0.749861 1 Si Si183 1 0.750000 0.416854 0.083334 1 Si Si184 1 0.749996 0.416878 0.416808 1 Si Si185 1 0.750004 0.416879 0.749861 1 Si Si186 1 0.750000 0.750000 0.083264 1 Si Si187 1 0.750000 0.750000 0.416766 1 Si Si188 1 0.750000 0.750000 0.749902 1 Si Si189 1 0.160244 0.160244 0.993578 1 Si Si190 1 0.166696 0.166696 0.333537 1 Si Si191 1 0.166566 0.166566 0.666463 1 Si Si192 1 0.166696 0.500203 0.000030 1 Si Si193 1 0.166590 0.501537 0.334869 1 Si Si194 1 0.166541 0.500167 0.666490 1 Si Si195 1 0.166567 0.833129 0.999901 1 Si Si196 1 0.166542 0.833156 0.333502 1 Si Si197 1 0.166486 0.832882 0.666216 1 Si Si198 1 0.500203 0.166696 0.000030 1 Si Si199 1 0.501537 0.166590 0.334869 1 Si Si200 1 0.500167 0.166541 0.666490 1 Si Si201 1 0.501536 0.501536 0.999923 1 Si Si202 1 0.500047 0.500047 0.333380 1 Si Si203 1 0.500134 0.500134 0.666540 1 Si Si204 1 0.500168 0.833156 0.999876 1 Si Si205 1 0.500128 0.833198 0.333458 1 Si Si206 1 0.500131 0.833304 0.666640 1 Si Si207 1 0.833129 0.166567 0.999901 1 Si Si208 1 0.833156 0.166542 0.333502 1 Si Si209 1 0.832882 0.166486 0.666216 1 Si Si210 1 0.833156 0.500168 0.999876 1 Si Si211 1 0.833198 0.500128 0.333458 1 Si Si212 1 0.833304 0.500131 0.666640 1 Si Si213 1 0.832894 0.832894 0.999812 1 Si Si214 1 0.833302 0.833302 0.333458 1 Si Si215 1 0.833357 0.833357 0.666692 1 Sn Sn216 1 0.250000 0.250000 0.083334 1