data_global _chemical_name_mineral 'Mercallite' loop_ _publ_author_name 'Loopstra L H' 'MacGillavry V H' _journal_name_full 'Acta Crystallographica' _journal_volume 11 _journal_year 1958 _journal_page_first 349 _journal_page_last 354 _publ_section_title ; The crystal structure of KHSO4 (mercallite) ; _database_code_amcsd 0009207 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K S (O4 H)' _cell_length_a 8.40 _cell_length_b 9.79 _cell_length_c 18.930 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1556.727 _exptl_crystal_density_diffrn 2.324 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K1 0.38300 0.18000 0.12500 0.01089 K2 0.87700 0.32200 0.11900 0.01089 S1 0.25000 0.42300 0.00400 0.01089 S2 0.98000 0.01800 0.20700 0.01089 O-H11 0.28300 0.57600 0.00500 0.01089 O21 0.06000 0.98300 0.27700 0.01089 O12 0.41000 0.35200 0.99800 0.01089 O-H22 0.84000 0.11200 0.22400 0.01089 O13 0.15600 0.39600 0.93700 0.01089 O23 0.91400 0.89000 0.17200 0.01089 O14 0.16000 0.39200 0.07100 0.01089 O24 0.08600 0.09600 0.15600 0.01089