data_global _chemical_name_mineral 'Natrojarosite' loop_ _publ_author_name 'Basciano L C' 'Peterson R C' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 853 _journal_page_last 862 _publ_section_title ; Crystal chemistry of the natrojarosite-jarosite and natrojarosite-hydronium jarosite solid-solution: A synthetic study with full Fe site occupancy Sample: R ; _database_code_amcsd 0004578 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na.67 H6.33 Fe3 S2 O14' _cell_length_a 7.3254 _cell_length_b 7.3254 _cell_length_c 16.7209 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 777.057 _exptl_crystal_density_diffrn 3.061 _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 Na 0.00000 0.00000 0.00000 0.67000 0.04433 H3O 0.00000 0.00000 0.00000 0.33000 0.04433 Fe 0.16667 -0.16667 -0.16667 1.00000 0.02153 S 0.00000 0.00000 0.31110 1.00000 0.01254 O1 0.00000 0.00000 0.39950 1.00000 0.01267 O2 0.22350 -0.22350 -0.05220 1.00000 0.01773 O3 0.12550 -0.12550 0.13080 1.00000 0.00861 H 0.16600 -0.16600 0.16600 1.00000 0.02533