data_global _chemical_name_mineral 'Jarosite' loop_ _publ_author_name 'Menchetti S' 'Sabelli C' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1976 _journal_year 1976 _journal_page_first 406 _journal_page_last 417 _publ_section_title ; Crystal chemistry of the alunite series: crystal structure refinement of alunite and synthetic jarosite Note: none of the reported bond lengths can be reproduced ; _database_code_amcsd 0014756 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K Fe3 S2 O14 H6' _cell_length_a 7.315 _cell_length_b 7.315 _cell_length_c 17.224 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 798.166 _exptl_crystal_density_diffrn 3.126 _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_U_iso_or_equiv K 0.00000 0.00000 0.00000 0.02508 Fe 0.00000 0.50000 0.50000 0.01672 S 0.00000 0.00000 0.30883 0.01558 O1 0.00000 0.00000 0.39356 0.01583 O2 0.22338 -0.22338 -0.05448 0.01887 O-h 0.12682 -0.12682 0.13573 0.01849 H 0.16900 -0.16900 0.10600 0.11335 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 K 0.03005 0.03005 0.01533 0.01502 0.00000 0.00000 Fe 0.01716 0.01779 0.01533 0.00858 -0.00022 -0.00011 S 0.01775 0.01775 0.01127 0.00888 0.00000 0.00000 O1 0.02055 0.02055 0.00646 0.01029 0.00000 0.00000 O2 0.02391 0.02391 0.01713 0.01797 -0.00243 0.00243 O-h 0.01830 0.01830 0.01713 0.00775 0.00050 -0.00050