data_global _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Prince E' 'Donnay G' 'Martin R F' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 500 _journal_page_last 507 _publ_section_title ; Neutron diffraction refinement of an ordered orthoclase structure ; _database_code_amcsd 0000320 _chemical_compound_source 'Himalaya mine, California, USA' _chemical_formula_sum 'Si3 Al K.86 Na.1 O8' _cell_length_a 8.5632 _cell_length_b 12.963 _cell_length_c 7.2099 _cell_angle_alpha 90 _cell_angle_beta 116.073 _cell_angle_gamma 90 _cell_volume 718.887 _exptl_crystal_density_diffrn 2.542 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_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 0.86000 Na 0.28400 0.00000 0.13880 0.10000 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 Na 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