data_global _chemical_name_mineral 'Akaganeite' loop_ _publ_author_name 'Post J E' 'Heaney P J' 'Von Dreele R B' 'Hanson J C' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 782 _journal_page_last 788 _publ_section_title ; Neutron and temperature-resolved synchrotron X-ray powder diffraction study of akaganeite ; _database_code_amcsd 0003079 _chemical_formula_sum 'Fe2 O4 Cl.42 H2.32' _cell_length_a 10.587 _cell_length_b 3.0311 _cell_length_c 10.515 _cell_angle_alpha 90 _cell_angle_beta 90.03 _cell_angle_gamma 90 _cell_volume 337.429 _exptl_crystal_density_diffrn 3.798 _symmetry_space_group_name_H-M 'I 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Fe1 0.85440 0.00000 0.34240 1.00000 0.01670 Fe2 0.34520 0.00000 0.14500 1.00000 0.01670 O1 0.66300 0.00000 0.28830 1.00000 0.01220 O2 0.66200 0.00000 0.04290 1.00000 0.01220 O3 0.29460 0.00000 0.33510 1.00000 0.01220 O4 0.03740 0.00000 0.32500 1.00000 0.01220 Cl 0.00000 0.13200 0.00000 0.42000 0.07500 H1 0.36700 0.09800 0.62600 0.50000 0.00900 H2 0.34800 0.05600 0.40500 0.50000 0.00900 H3 -0.10500 0.00000 0.12200 0.32000 0.00900