data_global _chemical_name_mineral 'Kalicinite' loop_ _publ_author_name 'Kagi H' 'Nagai T' 'Loveday J S' 'Wada C' 'Parise J B' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 1446 _journal_page_last 1451 _publ_section_title ; Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa and local structural changes around hydrogen atoms Sample: at P = 0 GPa ; _database_code_amcsd 0003172 _chemical_formula_sum 'K C D O3' _cell_length_a 15.192 _cell_length_b 5.6290 _cell_length_c 3.7067 _cell_angle_alpha 90 _cell_angle_beta 104.538 _cell_angle_gamma 90 _cell_volume 306.832 _exptl_crystal_density_diffrn 2.189 _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 K1 0.16500 0.03100 0.30000 C1 0.12000 0.52100 -0.14300 D1 0.01700 0.69500 -0.44400 O1 0.19440 0.53500 0.09000 O2 0.07940 0.72000 -0.26900 O3 0.08490 0.32700 -0.27300