#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000311.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_9000311 loop_ _publ_author_name 'Prince E' 'Donnay G' 'Martin R F' _publ_section_title ; Neutron diffraction refinement of an ordered orthoclase structure ; _journal_name_full 'American Mineralogist' _journal_page_first 500 _journal_page_last 507 _journal_volume 58 _journal_year 1973 _chemical_formula_sum 'Al K O8 Si3' _[local]_cod_chemical_formula_sum_orig 'Si3 Al K O8' _chemical_name_mineral Orthoclase _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.073 _cell_angle_gamma 90 _cell_length_a 8.5632 _cell_length_b 12.963 _cell_length_c 7.2099 _cell_volume 718.887 loop_ _symmetry_equiv_pos_as_xyz 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 -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 Si1 0.00950 0.18420 0.22470 0.50000 Al1 0.00950 0.18420 0.22470 0.50000 Si2 0.70850 0.11760 0.34460 1.00000 K 0.28400 0.00000 0.13880 1.00000 OA(1) 0.00000 0.14510 0.00000 1.00000 OA(2) 0.63650 0.00000 0.28530 1.00000 OB 0.82560 0.14590 0.22790 1.00000 OC 0.03530 0.31180 0.25990 1.00000 OD 0.18180 0.12520 0.40800 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 Si1 0.01748 0.01254 0.01190 -0.00291 0.00747 -0.00190 Al1 0.01748 0.01254 0.01190 -0.00291 0.00747 -0.00190 Si2 0.01748 0.01203 0.01393 0.00025 0.00697 0.00038 K 0.01900 0.03040 0.02533 0.00000 0.00659 0.00000 OA(1) 0.02698 0.01950 0.02381 0.00000 0.01203 0.00000 OA(2) 0.02457 0.01228 0.01938 0.00000 0.00418 0.00000 OB 0.02761 0.03103 0.02824 -0.00304 0.01862 0.00203 OC 0.02102 0.01773 0.02216 -0.00380 0.00811 -0.00456 OD 0.02419 0.02026 0.01266 0.00177 0.00291 0.00165 _cod_database_code 9000311