# generated using pymatgen data_NaSi215 _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 NaSi215 _chemical_formula_sum 'Na1 Si215' _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 Na Na1 1 0.250000 0.250000 0.083332 1 Si Si2 1 0.250000 0.250000 0.416996 1 Si Si3 1 0.250000 0.250000 0.749672 1 Si Si4 1 0.250001 0.583662 0.083333 1 Si Si5 1 0.250210 0.584651 0.417986 1 Si Si6 1 0.249795 0.584663 0.748671 1 Si Si7 1 0.249999 0.916338 0.083333 1 Si Si8 1 0.249790 0.915349 0.417985 1 Si Si9 1 0.250205 0.915337 0.748671 1 Si Si10 1 0.583662 0.250001 0.083333 1 Si Si11 1 0.584651 0.250210 0.417985 1 Si Si12 1 0.584663 0.249795 0.748671 1 Si Si13 1 0.584657 0.584657 0.083541 1 Si Si14 1 0.583201 0.583201 0.416530 1 Si Si15 1 0.583108 0.583108 0.750226 1 Si Si16 1 0.584657 0.915343 0.083125 1 Si Si17 1 0.583109 0.916891 0.416442 1 Si Si18 1 0.583201 0.916799 0.750139 1 Si Si19 1 0.916338 0.249999 0.083333 1 Si Si20 1 0.915349 0.249790 0.417986 1 Si Si21 1 0.915337 0.250205 0.748671 1 Si Si22 1 0.915343 0.584657 0.083125 1 Si Si23 1 0.916891 0.583109 0.416442 1 Si Si24 1 0.916799 0.583201 0.750139 1 Si Si25 1 0.915343 0.915343 0.083541 1 Si Si26 1 0.916799 0.916799 0.416530 1 Si Si27 1 0.916892 0.916892 0.750226 1 Si Si28 1 -0.001552 -0.001552 0.000716 1 Si Si29 1 0.000151 0.000151 0.333184 1 Si Si30 1 0.000211 0.000211 0.666993 1 Si Si31 1 -0.000264 0.333140 0.000194 1 Si Si32 1 -0.001550 0.332618 0.334885 1 Si Si33 1 -0.000107 0.333329 0.666518 1 Si Si34 1 -0.000104 0.666822 0.000010 1 Si Si35 1 0.000209 0.666342 0.333122 1 Si Si36 1 0.000118 0.666575 0.666763 1 Si Si37 1 0.333140 -0.000264 0.000194 1 Si Si38 1 0.332618 -0.001550 0.334885 1 Si Si39 1 0.333329 -0.000107 0.666518 1 Si Si40 1 0.345697 0.345697 -0.012362 1 Si Si41 1 0.333140 0.333140 0.333598 1 Si Si42 1 0.333377 0.333377 0.666526 1 Si Si43 1 0.333380 0.666811 -0.000038 1 Si Si44 1 0.333331 0.666820 0.333442 1 Si Si45 1 0.333448 0.667247 0.666080 1 Si Si46 1 0.666822 -0.000104 0.000010 1 Si Si47 1 0.666342 0.000209 0.333122 1 Si Si48 1 0.666575 0.000118 0.666763 1 Si Si49 1 0.666811 0.333380 -0.000038 1 Si Si50 1 0.666820 0.333331 0.333442 1 Si Si51 1 0.667247 0.333448 0.666080 1 Si Si52 1 0.667232 0.667232 -0.000130 1 Si Si53 1 0.666578 0.666578 0.333212 1 Si Si54 1 0.666582 0.666582 0.666751 1 Si Si55 1 0.249670 0.081136 0.252198 1 Si Si56 1 0.250000 0.083243 0.583334 1 Si Si57 1 0.250329 0.081135 0.914469 1 Si Si58 1 0.250330 0.418864 0.252198 1 Si Si59 1 0.250000 0.416757 0.583334 1 Si Si60 1 0.249671 0.418865 0.914469 1 Si Si61 1 0.250000 0.750000 0.250093 1 Si Si62 1 0.250000 0.750000 0.583248 1 Si Si63 1 0.250000 0.750000 0.916580 1 Si Si64 1 0.582896 0.083583 0.249752 1 Si Si65 1 0.583186 0.083305 0.583194 1 Si Si66 1 0.583394 0.083427 0.916763 1 Si Si67 1 0.583389 0.416572 0.249909 1 Si Si68 1 0.583191 0.416691 0.583479 1 Si Si69 1 0.582898 0.416416 0.916919 1 Si Si70 1 0.583190 0.750145 0.250027 1 Si Si71 1 0.583167 0.750000 0.583334 1 Si Si72 1 0.583185 0.749856 0.916644 1 Si Si73 1 0.916611 0.083428 0.249909 1 Si Si74 1 0.916809 0.083309 0.583479 1 Si Si75 1 0.917102 0.083584 0.916919 1 Si Si76 1 0.917104 0.416417 0.249752 1 Si Si77 1 0.916814 0.416695 0.583194 1 Si Si78 1 0.916606 0.416573 0.916763 1 Si Si79 1 0.916810 0.749855 0.250027 1 Si Si80 1 0.916833 0.750000 0.583334 1 Si Si81 1 0.916815 0.750144 0.916644 1 Si Si82 1 -0.000264 0.166860 0.166474 1 Si Si83 1 -0.000108 0.166668 0.500155 1 Si Si84 1 -0.001554 0.167382 0.831781 1 Si Si85 1 -0.001552 0.501552 0.165952 1 Si Si86 1 0.000211 0.499789 0.499676 1 Si Si87 1 0.000150 0.499850 0.833487 1 Si Si88 1 -0.000112 0.833184 0.166669 1 Si Si89 1 0.000118 0.833427 0.499908 1 Si Si90 1 0.000213 0.833659 0.833543 1 Si Si91 1 0.345696 0.154304 0.179030 1 Si Si92 1 0.333376 0.166624 0.500143 1 Si Si93 1 0.333140 0.166860 0.833070 1 Si Si94 1 0.333139 0.500264 0.166474 1 Si Si95 1 0.333332 0.500108 0.500155 1 Si Si96 1 0.332618 0.501554 0.831781 1 Si Si97 1 0.333373 0.833196 0.166716 1 Si Si98 1 0.333478 0.832785 0.500544 1 Si Si99 1 0.333330 0.833182 0.833226 1 Si Si100 1 0.666804 0.166627 0.166716 1 Si Si101 1 0.667215 0.166522 0.500544 1 Si Si102 1 0.666818 0.166670 0.833226 1 Si Si103 1 0.666816 0.500112 0.166669 1 Si Si104 1 0.666573 0.499882 0.499908 1 Si Si105 1 0.666341 0.499787 0.833543 1 Si Si106 1 0.667232 0.832768 0.166796 1 Si Si107 1 0.666583 0.833417 0.499917 1 Si Si108 1 0.666576 0.833424 0.833458 1 Si Si109 1 0.081136 0.249670 0.252198 1 Si Si110 1 0.083243 0.250000 0.583334 1 Si Si111 1 0.081135 0.250329 0.914469 1 Si Si112 1 0.083583 0.582896 0.249752 1 Si Si113 1 0.083305 0.583186 0.583194 1 Si Si114 1 0.083427 0.583394 0.916763 1 Si Si115 1 0.083428 0.916611 0.249909 1 Si Si116 1 0.083309 0.916809 0.583479 1 Si Si117 1 0.083584 0.917102 0.916919 1 Si Si118 1 0.418864 0.250330 0.252198 1 Si Si119 1 0.416757 0.250000 0.583334 1 Si Si120 1 0.418865 0.249671 0.914469 1 Si Si121 1 0.416572 0.583389 0.249909 1 Si Si122 1 0.416691 0.583191 0.583479 1 Si Si123 1 0.416416 0.582898 0.916919 1 Si Si124 1 0.416417 0.917104 0.249752 1 Si Si125 1 0.416695 0.916814 0.583194 1 Si Si126 1 0.416573 0.916606 0.916763 1 Si Si127 1 0.750000 0.250000 0.250093 1 Si Si128 1 0.750000 0.250000 0.583248 1 Si Si129 1 0.750000 0.250000 0.916580 1 Si Si130 1 0.750145 0.583190 0.250027 1 Si Si131 1 0.750000 0.583167 0.583334 1 Si Si132 1 0.749856 0.583185 0.916644 1 Si Si133 1 0.749855 0.916810 0.250027 1 Si Si134 1 0.750000 0.916833 0.583334 1 Si Si135 1 0.750144 0.916815 0.916644 1 Si Si136 1 0.166860 -0.000264 0.166474 1 Si Si137 1 0.166668 -0.000108 0.500155 1 Si Si138 1 0.167382 -0.001554 0.831781 1 Si Si139 1 0.154304 0.345696 0.179030 1 Si Si140 1 0.166624 0.333376 0.500143 1 Si Si141 1 0.166860 0.333140 0.833070 1 Si Si142 1 0.166627 0.666804 0.166716 1 Si Si143 1 0.166522 0.667215 0.500544 1 Si Si144 1 0.166670 0.666818 0.833226 1 Si Si145 1 0.501552 -0.001552 0.165951 1 Si Si146 1 0.499789 0.000211 0.499676 1 Si Si147 1 0.499850 0.000150 0.833487 1 Si Si148 1 0.500264 0.333140 0.166474 1 Si Si149 1 0.500108 0.333332 0.500155 1 Si Si150 1 0.501554 0.332618 0.831781 1 Si Si151 1 0.500112 0.666816 0.166669 1 Si Si152 1 0.499882 0.666573 0.499908 1 Si Si153 1 0.499787 0.666341 0.833543 1 Si Si154 1 0.833184 -0.000112 0.166669 1 Si Si155 1 0.833427 0.000118 0.499908 1 Si Si156 1 0.833659 0.000213 0.833543 1 Si Si157 1 0.833196 0.333373 0.166716 1 Si Si158 1 0.832785 0.333478 0.500544 1 Si Si159 1 0.833182 0.333330 0.833226 1 Si Si160 1 0.832768 0.667232 0.166796 1 Si Si161 1 0.833417 0.666583 0.499917 1 Si Si162 1 0.833424 0.666576 0.833458 1 Si Si163 1 0.081135 0.081135 0.083663 1 Si Si164 1 0.083427 0.083427 0.416727 1 Si Si165 1 0.083583 0.083583 0.750438 1 Si Si166 1 0.081136 0.418864 0.083004 1 Si Si167 1 0.083584 0.416416 0.416232 1 Si Si168 1 0.083426 0.416574 0.749944 1 Si Si169 1 0.083248 0.750000 0.083363 1 Si Si170 1 0.083302 0.749858 0.416517 1 Si Si171 1 0.083313 0.750145 0.750140 1 Si Si172 1 0.418864 0.081136 0.083004 1 Si Si173 1 0.416416 0.083584 0.416232 1 Si Si174 1 0.416574 0.083426 0.749944 1 Si Si175 1 0.418865 0.418865 0.083664 1 Si Si176 1 0.416573 0.416573 0.416727 1 Si Si177 1 0.416417 0.416417 0.750438 1 Si Si178 1 0.416752 0.750000 0.083363 1 Si Si179 1 0.416698 0.750142 0.416517 1 Si Si180 1 0.416687 0.749855 0.750140 1 Si Si181 1 0.750000 0.083248 0.083363 1 Si Si182 1 0.749858 0.083302 0.416517 1 Si Si183 1 0.750145 0.083313 0.750140 1 Si Si184 1 0.750000 0.416752 0.083363 1 Si Si185 1 0.750142 0.416698 0.416517 1 Si Si186 1 0.749855 0.416687 0.750140 1 Si Si187 1 0.750000 0.750000 0.083349 1 Si Si188 1 0.750000 0.750000 0.416503 1 Si Si189 1 0.750000 0.750000 0.750167 1 Si Si190 1 0.154303 0.154303 -0.012362 1 Si Si191 1 0.166860 0.166860 0.333598 1 Si Si192 1 0.166623 0.166623 0.666526 1 Si Si193 1 0.166860 0.500264 0.000194 1 Si Si194 1 0.167382 0.501550 0.334885 1 Si Si195 1 0.166671 0.500107 0.666518 1 Si Si196 1 0.166620 0.833189 -0.000038 1 Si Si197 1 0.166669 0.833180 0.333442 1 Si Si198 1 0.166552 0.832753 0.666080 1 Si Si199 1 0.500264 0.166860 0.000194 1 Si Si200 1 0.501550 0.167382 0.334885 1 Si Si201 1 0.500107 0.166671 0.666518 1 Si Si202 1 0.501552 0.501552 0.000716 1 Si Si203 1 0.499849 0.499849 0.333184 1 Si Si204 1 0.499789 0.499789 0.666993 1 Si Si205 1 0.500104 0.833178 0.000010 1 Si Si206 1 0.499791 0.833658 0.333122 1 Si Si207 1 0.499882 0.833425 0.666763 1 Si Si208 1 0.833189 0.166620 -0.000038 1 Si Si209 1 0.833180 0.166669 0.333442 1 Si Si210 1 0.832753 0.166552 0.666080 1 Si Si211 1 0.833178 0.500104 0.000010 1 Si Si212 1 0.833658 0.499791 0.333122 1 Si Si213 1 0.833425 0.499882 0.666763 1 Si Si214 1 0.832768 0.832768 -0.000130 1 Si Si215 1 0.833422 0.833422 0.333212 1 Si Si216 1 0.833418 0.833418 0.666751 1