data_global _chemical_name_mineral 'Tinaksite' loop_ _publ_author_name 'Bissert G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 36 _journal_year 1980 _journal_page_first 259 _journal_page_last 263 _publ_section_title ; Verfeinerung der struktur von tinaksit, Ca2K2NaTiO[Si7O18(OH)] Note: z-coordinate of Si4 adjusted to match reported bond lengths ; _database_code_amcsd 0009701 _chemical_formula_sum 'K2 Na Ca2 Ti Si7 O20 H' _cell_length_a 10.377 _cell_length_b 12.166 _cell_length_c 7.059 _cell_angle_alpha 90.91 _cell_angle_beta 99.3 _cell_angle_gamma 92.76 _cell_volume 878.188 _exptl_crystal_density_diffrn 2.824 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K1 0.65630 0.89910 0.77710 ? K2 0.55220 0.64950 0.27130 ? Na 0.02220 0.88960 0.38880 ? Ca1 0.12100 0.59320 0.91140 ? Ca2 0.12400 0.57960 0.40920 ? Ti 0.01310 0.89920 0.89710 ? Si1 0.12970 0.30870 0.87370 ? Si2 0.12860 0.30100 0.42570 ? Si3 0.31550 0.41640 0.19820 ? Si4 0.68280 0.18190 -0.00350 ? Si5 0.68890 0.18840 0.56900 ? Si6 0.60270 0.35150 0.26800 ? Si7 0.72350 0.01050 0.28070 ? O1 0.27480 0.34540 0.99720 ? O2 0.08000 0.19360 0.94850 ? O3 0.03360 0.40680 0.87260 ? O4 0.16380 0.28350 0.65780 ? O5 0.08100 0.18230 0.33440 ? O6 0.03070 0.39820 0.37990 ? O7 0.27250 0.33930 0.36810 ? O8 0.25790 0.53420 0.19020 ? O9 0.47530 0.42600 0.23940 ? O10 0.59360 0.27670 0.07060 ? O11 0.64290 0.06520 0.08900 ? O12 0.83450 0.21430 0.05880 ? O13 0.63160 0.17050 0.76750 ? O14 0.83140 0.24120 0.59270 ? O15 0.67370 0.06490 0.46710 ? O16 0.58270 0.26540 0.43910 ? O17 0.73210 0.42790 0.30790 ? O18 0.67060 0.88270 0.27310 ? O19 0.87790 0.02650 0.28890 ? O20 0.90050 0.01200 0.88030 ? H 0.28220 0.15830 0.70810 0.01267 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K1 0.03391 0.03364 0.05012 -0.00881 0.00722 -0.01072 K2 0.01537 0.02168 0.01573 0.00126 0.00325 -0.00086 Na 0.01272 0.01570 0.01622 0.00441 0.00289 0.00129 Ca1 0.00636 0.00897 0.00786 0.00063 0.00180 0.00043 Ca2 0.00530 0.00822 0.00541 0.00000 0.00144 -0.00086 Ti 0.00636 0.00673 0.00639 0.00000 0.00216 -0.00043 Si1 0.00689 0.00822 0.00541 0.00126 0.00180 -0.00129 Si2 0.00689 0.00972 0.00491 0.00063 0.00180 0.00043 Si3 0.00477 0.00897 0.00762 0.00063 0.00180 -0.00086 Si4 0.00795 0.01121 0.00663 0.00189 0.00180 -0.00086 Si5 0.00901 0.01121 0.00737 0.00252 0.00289 0.00043 Si6 0.00530 0.01047 0.00786 0.00126 0.00180 0.00000 Si7 0.00848 0.00897 0.00811 0.00126 0.00216 -0.00043 O1 0.00795 0.01720 0.01229 -0.00126 0.00000 -0.00429 O2 0.01431 0.00972 0.01818 -0.00063 0.00649 0.00429 O3 0.01060 0.00897 0.01179 0.00441 0.00325 -0.00086 O4 0.01484 0.01720 0.00737 0.00315 0.00505 -0.00043 O5 0.01484 0.01271 0.01499 0.00000 0.00108 -0.00429 O6 0.01060 0.01271 0.01278 0.00189 0.00253 -0.00043 O7 0.00742 0.01794 0.01229 0.00000 0.00325 0.00514 O8 0.01113 0.01121 0.01351 0.00252 0.00216 0.00000 O9 0.00530 0.01196 0.01229 0.00252 0.00144 -0.00214 O10 0.01272 0.02019 0.01253 0.00629 0.00144 -0.00429 O11 0.01007 0.01720 0.01327 -0.00126 -0.00072 0.00214 O12 0.00901 0.01121 0.01474 0.00189 0.00253 0.00000 O13 0.01272 0.01944 0.00713 0.00252 0.00289 -0.00086 O14 0.01007 0.02019 0.01695 0.00189 0.00253 0.00343 O15 0.01908 0.01495 0.01474 0.00252 0.01010 -0.00214 O16 0.01060 0.01495 0.01302 0.00378 0.00144 0.00514 O17 0.00795 0.01421 0.01302 0.00063 0.00253 0.00000 O18 0.01431 0.00972 0.03661 0.00126 0.00289 -0.00129 O19 0.00689 0.01720 0.01007 0.00063 0.00325 0.00171 O20 0.00795 0.01047 0.00958 0.00315 -0.00036 -0.00086