data_global
_chemical_name_mineral 'Akaganeite'
loop_
_publ_author_name
'Demourgues A'
'Wattiaux A'
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_volume 132 
_journal_year 2011
_journal_page_first 690
_journal_page_last 697
_publ_section_title
;
 Investigation of Fe-based oxyhydroxy-fluoride with hollandite-type structure
;
_database_code_amcsd 0021057
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe4 O5.9 H2.6 F2.8'
_cell_length_a 10.447
_cell_length_b 3.028
_cell_length_c 10.445
_cell_angle_alpha 90
_cell_angle_beta 90.00
_cell_angle_gamma 90
_cell_volume 330.412
_exptl_crystal_density_diffrn      3.755
_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   0.86560   0.00000   0.34290   1.00000   0.00869
Fe2   0.34240   0.00000   0.15400   1.00000   0.00914
O1   0.84930   0.50000   0.21110   1.00000   0.01025
H1   0.60800   0.07800   0.38300   0.15000   0.01267
F2   0.84550   0.50000   0.46700   0.70000   0.00643
O2   0.84550   0.50000   0.46700   0.30000   0.00643
O3   0.20020   0.50000   0.16330   1.00000   0.00794
H3   0.37200   0.07700   0.42900   0.15000   0.01267
F4   0.04690   0.00000   0.32780   0.70000   0.00643
O4   0.04690   0.00000   0.32780   0.30000   0.00643
Wat5   0.00000   0.50000   0.00000   0.70000   0.01900