data_global _chemical_name_mineral 'Jarosite' loop_ _publ_author_name 'Mills S J' 'Nestola F' 'Kahlenberg V' 'Christy A G' 'Hejny C' 'Redhammer G J' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1966 _journal_page_last 1971 _publ_section_title ; Looking for jarosite on Mars: The low-temperature crystal structure of jarosite Note: T = 173 K ; _database_code_amcsd 0020097 _chemical_compound_source 'Jaroso Ravine, Sierra Almagrera, Andalusia, Almeria, Spain' _chemical_formula_sum 'K (Fe2.79 Al.21) S2 O14 H6' _cell_length_a 7.2918 _cell_length_b 7.2918 _cell_length_c 17.1026 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 787.521 _exptl_crystal_density_diffrn 3.130 _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 K 0.00000 0.00000 0.00000 1.00000 0.00970 Fe 0.50000 0.00000 0.50000 0.93000 0.00310 Al 0.50000 0.00000 0.50000 0.07000 0.00310 S 0.00000 0.00000 0.30903 1.00000 0.00520 O1 0.00000 0.00000 0.60547 1.00000 0.00890 O2 0.22269 -0.22269 -0.05367 1.00000 0.00800 O3 0.12696 -0.12696 0.13533 1.00000 0.00730 H1 0.18900 -0.18900 0.11300 1.00000 0.03600 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 0.01060 0.01060 0.00790 0.00530 0.00000 0.00000 Fe 0.00140 0.00040 0.00720 0.00021 -0.00001 -0.00001 Al 0.00140 0.00040 0.00720 0.00021 -0.00001 -0.00001 S 0.00400 0.00400 0.00760 0.00200 0.00000 0.00000 O1 0.00850 0.00850 0.00980 0.00430 0.00000 0.00000 O2 0.00830 0.00830 0.01050 0.00650 -0.00020 0.00020 O3 0.00410 0.00410 0.01330 0.00170 0.00120 -0.00120