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 = 2.84 GPa ; _database_code_amcsd 0004371 _chemical_formula_sum 'K D C O3' _cell_length_a 14.330 _cell_length_b 5.4868 _cell_length_c 3.6024 _cell_angle_alpha 90 _cell_angle_beta 101.457 _cell_angle_gamma 90 _cell_volume 277.598 _exptl_crystal_density_diffrn 2.420 _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 0.16380 0.03100 0.30000 D 0.01320 0.70100 0.54300 C 0.11700 0.53570 0.88100 O1 0.19400 0.55160 0.11500 O2 0.07240 0.73600 0.74000 O3 0.08130 0.32870 0.75000