data_global _chemical_name_mineral 'Mercallite' loop_ _publ_author_name 'Payan F' 'Haser R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 32 _journal_year 1976 _journal_page_first 1875 _journal_page_last 1879 _publ_section_title ; On the hydrogen bonding in potassium hydrogen sulphate. Comparison with a previous crystal structure determination ; _database_code_amcsd 0009570 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K2 S2 O8 H2' _cell_length_a 8.429 _cell_length_b 9.807 _cell_length_c 18.976 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1568.617 _exptl_crystal_density_diffrn 2.306 _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_occupancy _atom_site_U_iso_or_equiv K1 0.38272 0.18063 0.12506 1.00000 ? K2 -0.12272 0.31966 0.11831 1.00000 ? S1 0.25447 0.42281 0.00267 1.00000 ? S2 -0.01931 0.01693 0.20599 1.00000 ? O11 0.29160 0.58010 0.00170 1.00000 ? O12 0.40800 0.35230 0.00330 1.00000 ? O13 0.16640 0.39650 -0.06100 1.00000 ? O14 0.16580 0.39860 0.06650 1.00000 ? O21 0.06040 -0.00090 0.27460 1.00000 ? O22 -0.16410 0.11170 0.22240 1.00000 ? O23 -0.08150 -0.10980 0.17880 1.00000 ? O24 0.07670 0.09420 0.15770 1.00000 ? H1 0.37900 0.59200 0.00100 1.00000 0.03800 H21 0.24800 0.08000 0.27500 0.50000 0.03800 H22 0.15100 0.17000 0.28200 0.50000 0.03800 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K1 0.01836 0.02193 0.01842 -0.00126 -0.00008 0.00189 K2 0.01872 0.01608 0.01697 0.00000 0.00000 -0.00094 S1 0.00972 0.01169 0.01532 -0.00042 -0.00008 0.00019 S2 0.01044 0.01852 0.01551 0.00000 -0.00105 0.00000 O11 0.01368 0.01218 0.02736 0.00000 -0.00243 0.00094 O12 0.01260 0.01218 0.02919 0.00168 0.00081 0.00094 O13 0.02735 0.02680 0.02554 -0.00293 -0.01378 -0.00283 O14 0.02556 0.02777 0.02554 -0.00419 0.01378 0.00189 O21 0.01944 0.03752 0.02189 -0.00503 -0.00810 0.01320 O22 0.01332 0.01998 0.03101 0.00042 0.00405 -0.00377 O23 0.02448 0.02290 0.05290 0.00084 -0.00567 -0.01603 O24 0.01944 0.04142 0.02007 -0.00209 0.00567 0.00660