data_global _amcsd_formula_title 'KHCO3' loop_ _publ_author_name 'Allan D R' 'Marshall W G' 'Pulham C R' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 1018 _journal_page_last 1025 _publ_section_title ; The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 0.74 GPa ; _database_code_amcsd 0004366 _chemical_formula_sum 'K D C O3' _cell_length_a 14.945 _cell_length_b 5.588 _cell_length_c 3.6691 _cell_angle_alpha 90 _cell_angle_beta 103.538 _cell_angle_gamma 90 _cell_volume 297.902 _exptl_crystal_density_diffrn 2.255 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.16730 0.02100 0.30000 D 0.01010 0.69400 0.55500 C 0.12180 0.53000 0.87000 O1 0.19530 0.54300 0.11100 O2 0.07430 0.71800 0.72200 O3 0.08420 0.32300 0.73200