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 = 3.45 GPa ; _database_code_amcsd 0004372 _chemical_formula_sum 'K D C O3' _cell_length_a 6.3043 _cell_length_b 5.3587 _cell_length_c 4.2501 _cell_angle_alpha 95.132 _cell_angle_beta 101.113 _cell_angle_gamma 109.326 _cell_volume 131.116 _exptl_crystal_density_diffrn 2.561 _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 0.30200 0.13260 0.29300 D 0.08360 0.70550 0.54100 C 0.23290 0.57380 0.91170 O1 0.20840 0.77170 0.74700 O2 0.11100 0.33410 0.77100 O3 0.37310 0.64250 0.17900