data_global _amcsd_formula_title 'Fe6(OH)12SO4*8H2O' loop_ _publ_author_name 'Simon L' 'Francois M' 'Refait P' 'Renaudin G' 'Lelaurain M' 'Genin J M R' _journal_name_full 'Solid State Sciences' _journal_volume 5 _journal_year 2003 _journal_page_first 327 _journal_page_last 334 _publ_section_title ; Structure of Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis ; _database_code_amcsd 0015518 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 O12.236 S.5 H14.472' _cell_length_a 5.5241 _cell_length_b 5.5241 _cell_length_c 11.0113 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 290.999 _exptl_crystal_density_diffrn 2.248 _symmetry_space_group_name_H-M 'P -3 1 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,z' 'y,-x+y,-z' '-y,-x,-z' '-x+y,-x,z' '-x,-x+y,z' '-x,-y,-z' '-x+y,y,-z' '-y,x-y,z' 'y,x,z' 'x-y,x,-z' 'x,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 Fe2+ 0.66667 0.33333 0.00000 1.00000 0.01121 Fe3+ 0.00000 0.00000 0.00000 1.00000 0.01121 O-H 0.32500 0.00000 0.07289 1.00000 0.01513 Wat -0.23460 0.61930 0.66330 0.35300 0.01026 S 0.00000 0.00000 0.64150 0.25000 0.01862 OA 0.00000 0.00000 0.77850 0.25000 0.01862 OB 0.25600 0.00000 0.59650 0.25000 0.01862