#------------------------------------------------------------------------------ #$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9008397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9008397 loop_ _publ_author_name 'Rozhdestvenskaya, I. V.' 'Nikishova, L. V.' 'Lazebnik Yu, D.' 'Lazebnik, K. A.' _publ_section_title ; The crystal structure of tokkoite and its relation to the structure of tinaksite Locality: Murun massif, southwestern Yakutia, Russia Note: anisotropic temperature factors taken from ICSD ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 195 _journal_page_last 204 _journal_volume 189 _journal_year 1989 _chemical_formula_sum 'Ca3.43 F0.61 Fe0.15 H1.39 K1.85 Mg0.06 Mn0.08 Na0.15 O19.39 Si7 Ti0.13' _chemical_name_mineral Tokkoite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.92 _cell_angle_beta 99.75 _cell_angle_gamma 92.89 _cell_length_a 10.438 _cell_length_b 12.511 _cell_length_c 7.112 _cell_volume 914.152 _exptl_crystal_density_diffrn 2.738 _[local]_cod_chemical_formula_sum_orig 'K1.85 Ca3.43 Ti.13 Na.15 Fe.15 Mn.08 Mg.06 Si7 O19.39 F.61 H1.39' _cod_database_code 9008397 _amcsd_database_code AMCSD#0010663 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 0.02179 0.02483 0.06801 -0.00710 0.00481 -0.00139 K2 0.01900 0.02774 0.01444 0.00000 0.00165 -0.00126 Ca1 0.01571 0.02001 0.01102 0.00076 0.00202 0.00317 Ti1 0.01571 0.02001 0.01102 0.00076 0.00202 0.00317 Ca2 0.01697 0.01089 0.01165 0.00532 0.00456 0.00051 Na2 0.01697 0.01089 0.01165 0.00532 0.00456 0.00051 Ca3 0.00912 0.01190 0.00912 -0.00038 -0.00076 -0.00089 Fe3 0.00912 0.01190 0.00912 -0.00038 -0.00076 -0.00089 Mn3 0.00912 0.01190 0.00912 -0.00038 -0.00076 -0.00089 Mg3 0.00912 0.01190 0.00912 -0.00038 -0.00076 -0.00089 Ca4 0.01127 0.00760 0.01153 0.00012 0.00228 0.00114 Fe4 0.01127 0.00760 0.01153 0.00012 0.00228 0.00114 Mn4 0.01127 0.00760 0.01153 0.00012 0.00228 0.00114 Mg4 0.01127 0.00760 0.01153 0.00012 0.00228 0.00114 Si1 0.00899 0.01190 0.01114 0.00266 0.00076 0.00013 Si2 0.01381 0.01064 0.01254 0.00012 0.00393 0.00126 Si3 0.00583 0.01279 0.00899 -0.00012 -0.00076 0.00038 Si4 0.00836 0.01051 0.00861 -0.00025 0.00266 -0.00089 Si5 0.00760 0.01013 0.01153 0.00266 0.00342 -0.00051 Si6 0.01912 0.01127 0.01292 0.00076 0.00430 0.00025 Si7 0.00988 0.01241 0.00481 0.00266 0.00114 0.00139 O2 0.01355 0.01609 0.00823 0.00101 -0.00215 -0.01039 O3 0.01368 0.01152 0.01482 0.00354 0.00177 -0.00240 O4 0.01178 0.01114 0.01583 -0.00507 0.01140 -0.00367 O5 0.02014 0.01432 0.02090 0.00317 -0.00114 0.00570 O6 0.00925 0.01076 0.00671 -0.00519 -0.00380 0.00038 O7 0.00735 0.01647 0.02280 -0.00354 -0.00671 0.01064 O8 0.01659 0.00950 0.01646 -0.00557 -0.00152 0.00544 O9 0.01381 0.00823 0.02026 -0.00405 0.01001 -0.00165 O10 0.01735 0.01355 0.01216 0.00735 0.01114 0.00101 O11 0.00456 0.02407 0.02026 0.00354 0.00177 0.00456 O12 0.03001 0.02014 0.01190 0.01076 0.00190 0.00101 O13 0.03192 0.01672 0.00633 0.00431 0.00393 -0.00063 O14 0.00646 0.01697 0.01570 0.00570 -0.00241 -0.00329 O15 0.01330 0.01444 0.02546 -0.00241 -0.00570 -0.00342 O16 0.00291 0.00988 0.01064 0.00735 0.00418 0.00342 O17 0.01722 0.01076 0.01646 -0.00823 0.00177 -0.00418 O18 0.00773 0.01723 0.00228 0.00203 0.00114 -0.00697 O19 0.01393 0.01089 0.00760 0.00051 0.00367 -0.00076 Oh1 0.03065 0.01102 0.03825 -0.00912 0.00089 0.00570 F20 0.02343 0.03622 0.03318 -0.00088 0.00101 0.00937 OH20 0.02343 0.03622 0.03318 -0.00088 0.00101 0.00937 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_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