data_global _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Angel R J' 'Ross N L' 'Zhao J' 'Sochalski-Kolbus L' 'Kruger H' 'Schmidt B C' _journal_name_full 'European Journal of Mineralogy' _journal_volume 25 _journal_year 2013 _journal_page_first 597 _journal_page_last 614 _publ_section_title ; Structural controls on the anisotropy of tetrahedral frameworks: the example of monoclinic feldspars Note: T = 600 K, Sample H003 ; _database_code_amcsd 0020543 _chemical_compound_source 'Unknown' _chemical_formula_sum '(K.92 Na.08) (Si3 Al) O8' _cell_length_a 8.6159 _cell_length_b 12.9806 _cell_length_c 7.1991 _cell_angle_alpha 90 _cell_angle_beta 115.956 _cell_angle_gamma 90 _cell_volume 723.930 _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 _atom_site_U_iso_or_equiv K 0.28773 0.00000 0.13994 0.92000 0.04980 Na 0.28773 0.00000 0.13994 0.08000 0.04980 SiT1 0.00962 0.18576 0.22416 0.62000 0.01980 AlT1A 0.00962 0.18576 0.22416 0.38000 0.01980 SiT2 0.71201 0.11802 0.34502 0.88000 0.01970 AlT2A 0.71201 0.11802 0.34502 0.12000 0.01970 OA1 0.00000 0.14725 0.00000 1.00000 0.03430 OA2 0.64370 0.00000 0.28500 1.00000 0.03370 OB 0.82790 0.14860 0.22830 1.00000 0.04040 OC 0.03770 0.31246 0.26060 1.00000 0.03160 OD 0.17900 0.12586 0.40670 1.00000 0.03430 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 K 0.03590 0.05810 0.05220 0.00000 0.01650 0.00000 Na 0.03590 0.05810 0.05220 0.00000 0.01650 0.00000 SiT1 0.02190 0.02040 0.01840 -0.00326 0.01010 -0.00171 AlT1A 0.02190 0.02040 0.01840 -0.00326 0.01010 -0.00171 SiT2 0.02050 0.01720 0.02120 -0.00062 0.00910 0.00014 AlT2A 0.02050 0.01720 0.02120 -0.00062 0.00910 0.00014 OA1 0.04130 0.03410 0.03010 0.00000 0.01810 0.00000 OA2 0.03450 0.01970 0.03750 0.00000 0.00700 0.00000 OB 0.03670 0.04910 0.04410 -0.00660 0.02580 0.00190 OC 0.02900 0.02610 0.03800 -0.00470 0.01300 -0.00380 OD 0.03640 0.03510 0.02370 0.00420 0.00610 0.00230