data_global _chemical_name_mineral 'Hydronium jarosite' loop_ _publ_author_name 'Majzlan J' 'Stevens R' 'Boerio-Goates J' 'Woodfield B F' 'Navrotsky A' 'Burns P C' 'Crawford M K' 'Amos T G' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 518 _journal_page_last 531 _publ_section_title ; Thermodynamic properties, low-temperature heat-capacity anomalies, and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6 Note: Single-crystal X-ray diffraction refinement ; _database_code_amcsd 0008875 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'S2 Fe2.919 O14.905 H6' _cell_length_a 7.3559 _cell_length_b 7.3559 _cell_length_c 17.0186 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 797.492 _exptl_crystal_density_diffrn 2.946 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 S 0.00000 0.00000 0.30780 1.00000 0.01200 Fe 0.16667 -0.16667 -0.16667 0.97300 0.01300 O1 0.00000 0.00000 0.39360 1.00000 0.01800 O2 0.22390 -0.22390 -0.05500 1.00000 0.01800 O3 0.12700 -0.12700 0.13510 1.00000 0.01900 O4 0.00000 0.00000 0.00000 0.90500 0.03200 H 0.16600 -0.16600 0.11600 1.00000 ?