data_9008397 _chemical_name 'Tokkoite' loop_ _publ_author_name 'Rozhdestvenskaya I V' 'Nikishova L V' 'Lazebnik Yu D' 'Lazebnik K A' _journal_name_full "Zeitschrift fur Kristallographie" _journal_volume 189 _journal_year 1989 _journal_page_first 195 _journal_page_last 204 _publ_section_title ; The crystal structure of tokkoite and its relation to the structure of tinaksit Locality: Murun massif, southwestern Yakutia, Russia Note: anisotropic temperature factors taken from ICSD ; _chemical_formula_sum 'K1.85 Ca3.43 Ti.13 Na.15 Fe.15 Mn.08 Mg.06 Si7 O19.39 F.6 _cell_length_a 10.438 _cell_length_b 12.511 _cell_length_c 7.112 _cell_angle_alpha 89.92 _cell_angle_beta 99.75 _cell_angle_gamma 92.89 _cell_volume 914.152 _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_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_occupancy _atom_site_Uiso_or_equiv K1 0.31890 0.11550 0.20800 0.85000 0.03546 K2 0.44190 0.35640 0.73230 1.00000 0.02064 Ca1 0.02440 -0.11760 -0.11510 0.87000 0.01393 Ti1 0.02440 -0.11760 -0.11510 0.13000 0.01393 Ca2 0.00770 -0.11880 0.37480 0.85000 0.01203 Na2 0.00770 -0.11880 0.37480 0.15000 0.01203 Ca3 0.12080 0.58720 -0.09200 0.85500 0.00963 Fe3 0.12080 0.58720 -0.09200 0.07500 0.00963 Mn3 0.12080 0.58720 -0.09200 0.04000 0.00963 Mg3 0.12080 0.58720 -0.09200 0.03000 0.00963 Ca4 0.12410 0.58310 0.40420 0.85500 0.01102 Fe4 0.12410 0.58310 0.40420 0.07500 0.01102 Mn4 0.12410 0.58310 0.40420 0.04000 0.01102 Mg4 0.12410 0.58310 0.40420 0.03000 0.01102 Si1 0.31960 0.80960 0.41910 1.00000 0.01153 Si2 0.32410 -0.18910 -0.01040 1.00000 0.01191 Si3 0.13550 0.31340 -0.12030 1.00000 0.01039 Si4 0.13280 0.31190 0.43470 1.00000 0.00925 Si5 0.31780 0.42110 0.20180 1.00000 0.00937 Si6 0.28420 -0.01670 0.69490 1.00000 0.01330 Si7 0.40100 0.64840 0.72480 1.00000 0.01077 O2 0.27780 0.35000 0.00620 1.00000 0.01165 O3 0.27270 0.34600 0.37160 1.00000 0.01241 O4 0.47530 0.42740 0.24670 1.00000 0.00836 O5 0.09360 0.19380 -0.06740 1.00000 0.01976 O6 0.17300 0.76560 0.39410 1.00000 0.00861 O7 0.13110 -0.02580 0.65990 1.00000 0.01874 O8 0.34870 -0.07240 -0.10230 1.00000 0.01760 O9 0.34280 -0.07430 0.52200 1.00000 0.01267 O10 0.38110 0.82340 0.22040 1.00000 0.01444 O11 0.41860 0.72630 0.54260 1.00000 0.01355 O12 0.42050 0.72770 0.91290 1.00000 0.01836 O13 0.17140 0.30580 0.66900 1.00000 0.01773 O14 0.17770 0.76880 -0.06260 1.00000 0.01684 O15 0.08300 0.19480 0.36460 1.00000 0.01925 O16 0.03340 0.40520 0.88470 1.00000 0.00760 O17 0.03150 0.40360 0.37860 1.00000 0.01191 O18 0.26970 0.57800 0.69450 1.00000 0.01026 O19 0.26100 0.53520 0.18910 1.00000 0.01254 O-h1 0.34050 0.10730 0.70220 1.00000 0.02178 F20 0.10010 0.98100 0.15040 0.61000 0.03002 O-H20 0.10010 0.98100 0.15040 0.39000 0.03002 H 0.40300 0.10400 0.73000 1.00000 0.04306