#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9004265.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9004265 loop_ _publ_author_name 'Burns P C' 'Hawthorne F C' _publ_section_title ; Edge-sharing MnO4 tetrahedra in the structure of akatoreite, Mn9Al2Si8O24(OH)8 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 321 _journal_page_last 329 _journal_volume 31 _journal_year 1993 _chemical_formula_sum 'Al2 H8 Mn9 O32 Si8' _[local]_cod_chemical_formula_sum_orig 'Mn9 Al2 Si8 O32 H8' _chemical_name_mineral Akatoreite _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.46 _cell_angle_beta 93.81 _cell_angle_gamma 104.18 _cell_length_a 8.337 _cell_length_b 10.367 _cell_length_c 7.629 _cell_volume 613.285 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_U_iso_or_equiv Mn1 0.00000 0.50000 0.50000 0.00870 Mn2 0.60854 0.42848 0.36083 0.00850 Mn3 0.83621 0.29882 0.08032 0.00790 Mn4 0.56978 0.77338 0.05242 0.00770 Mn5 0.83542 0.94289 0.37937 0.01020 Al 0.22100 0.36860 0.23320 0.00540 Si1 0.11550 0.35800 -0.18610 0.00540 Si2 -0.43170 0.10190 -0.70560 0.00570 Si3 -0.25590 0.29870 -0.32110 0.00560 Si4 0.19100 0.04800 0.19880 0.00600 O1 0.16710 0.49910 -0.25260 0.00790 O2 0.09530 0.38450 0.02940 0.00810 O3 -0.23300 0.44290 -0.38050 0.00750 O4 -0.33700 0.30470 -0.13580 0.00920 O5 0.24330 0.26430 -0.24400 0.00930 O6 -0.39560 0.22120 -0.81200 0.00940 O7 -0.34490 -0.01980 -0.77370 0.01080 O8 -0.36820 0.17410 -0.48940 0.01180 O9 -0.07160 0.27010 -0.30020 0.00920 O10 0.07500 0.05730 0.36110 0.00920 O11 0.36780 0.03480 0.27670 0.01150 O12 0.21380 0.18000 0.11610 0.00780 O-h13 0.01680 0.31250 0.32420 0.00730 O-h14 0.36260 0.36800 0.44650 0.00800 O-h15 0.10940 -0.09570 0.03480 0.01100 O-h16 0.42470 0.42650 0.14480 0.00860 H1 0.03500 0.23500 0.36600 0.01500 H2 0.33000 0.29100 0.50100 0.01500 H3 -0.01200 -0.12000 0.00400 0.01500 H4 0.42400 0.51300 0.11800 0.01500 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 Mn1 0.00900 0.00970 0.00740 0.00280 0.00300 0.00140 Mn2 0.00800 0.00970 0.00710 0.00220 0.00130 0.00120 Mn3 0.00760 0.00920 0.00730 0.00270 0.00170 0.00250 Mn4 0.00830 0.00780 0.00710 0.00200 0.00200 0.00200 Mn5 0.01030 0.00940 0.01000 0.00070 -0.00080 0.00390 Al 0.00600 0.00570 0.00500 0.00210 0.00190 0.00180 Si1 0.00660 0.00590 0.00490 0.00200 0.00210 0.00290 Si2 0.00700 0.00480 0.00580 0.00120 0.00140 0.00260 Si3 0.00690 0.00630 0.00430 0.00170 0.00110 0.00270 Si4 0.00670 0.00570 0.00570 0.00130 0.00110 0.00170 O1 0.00980 0.00760 0.00800 0.00210 0.00400 0.00440 O2 0.00960 0.00930 0.00610 0.00190 0.00220 0.00360 O3 0.01100 0.00570 0.00630 0.00260 0.00240 0.00200 O4 0.00930 0.01240 0.00630 0.00250 0.00290 0.00320 O5 0.01100 0.01050 0.00850 0.00600 0.00320 0.00300 O6 0.01120 0.00900 0.00870 0.00150 0.00330 0.00460 O7 0.01340 0.00950 0.01040 0.00520 0.00260 0.00230 O8 0.01660 0.01050 0.00550 -0.00020 -0.00060 0.00180 O9 0.00870 0.01100 0.00900 0.00390 0.00050 0.00360 O10 0.00910 0.01190 0.00750 0.00220 0.00220 0.00450 O11 0.00770 0.01010 0.01810 0.00000 0.00000 0.00930 O12 0.01130 0.00560 0.00650 0.00280 0.00030 0.00130 Oh13 0.00870 0.00770 0.00700 0.00250 0.00400 0.00400 Oh14 0.00940 0.00740 0.00880 0.00330 0.00220 0.00370 Oh15 0.01280 0.00870 0.00940 0.00240 -0.00120 -0.00010 Oh16 0.00980 0.00910 0.00820 0.00310 0.00300 0.00370