#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002410.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_9002410 loop_ _publ_author_name 'Geiger C A' 'Armbruster T' 'Khomenko V' 'Quartieri S' _publ_section_title ; Cordierite I: The coordination of Fe2+ Sample: C005 ; _journal_name_full 'American Mineralogist' _journal_page_first 1255 _journal_page_last 1264 _journal_volume 85 _journal_year 2000 _chemical_formula_sum 'C4 Al4 Mg2 O18 Si5' _[local]_cod_chemical_formula_sum_orig 'Si5 Al4 Mg2 C4 O18' _chemical_name_mineral Cordierite _symmetry_space_group_name_H-M 'C c c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 17.101 _cell_length_b 9.736 _cell_length_c 9.331 _cell_volume 1553.568 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,y,1/2+z 1/2-x,1/2+y,1/2+z x,-y,1/2-z 1/2+x,1/2-y,1/2-z x,y,-z 1/2+x,1/2+y,-z -x,-y,z 1/2-x,1/2-y,z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si21 0.30792 0.07805 0.00000 1.00000 Si16 0.00000 0.00000 0.25000 1.00000 Si23 0.36486 0.23691 0.50000 1.00000 Al26 0.05055 0.19245 0.00000 1.00000 Al11 0.25000 0.25000 0.25005 1.00000 MgM 0.16248 0.00000 0.25000 1.00000 CH0 0.50000 0.00000 0.50000 1.00000 CH1 0.50000 0.00000 0.25000 1.00000 CH2 0.45272 0.00000 0.25000 1.00000 O16 0.06208 0.08413 0.15114 1.00000 O11 0.25328 0.10318 0.14144 1.00000 O13 0.32664 0.30963 0.64171 1.00000 O21 0.37794 0.18492 0.00000 1.00000 O26 0.45664 0.24873 0.50000 1.00000 O23 0.33579 -0.07929 0.00000 1.00000 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 Si21 0.00535 0.00402 0.00546 -0.00028 0.00000 0.00000 Si16 0.00520 0.00640 0.00520 0.00000 0.00000 2.00000 Si23 0.00470 0.00490 0.00520 -0.00059 0.00000 0.00000 Al26 0.00470 0.00545 0.00540 -0.00035 0.00000 0.00000 Al11 0.00743 0.00561 0.00550 -0.00119 0.00000 0.00000 MgM 0.00580 0.00600 0.00840 0.00000 0.00000 0.00000 O16 0.00730 0.00960 0.00790 -0.00110 -0.00020 0.00000 O11 0.01080 0.00720 0.00720 -0.00070 0.00360 0.00000 O13 0.00880 0.00880 0.00740 -0.00160 0.00200 0.00000 O21 0.00970 0.00990 0.01640 -0.00550 0.00000 0.00000 O26 0.00450 0.01500 0.01610 -0.00220 0.00000 0.00000 O23 0.01320 0.00520 0.01710 0.00310 0.00000 0.00000