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) Sample: P = 4.77 GPa ; _database_code_amcsd 0004374 _chemical_formula_sum 'K D C O3' _cell_length_a 6.1858 _cell_length_b 5.3147 _cell_length_c 4.2330 _cell_angle_alpha 95.253 _cell_angle_beta 100.793 _cell_angle_gamma 109.016 _cell_volume 127.485 _exptl_crystal_density_diffrn 2.634 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.30440 0.13500 0.30000 D 0.08210 0.70630 0.53700 C 0.23160 0.57400 0.90980 O1 0.20820 0.77320 0.74520 O2 0.10940 0.33430 0.77330 O3 0.37230 0.63920 0.17900