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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008768
loop_
_publ_author_name
'Hazemann, J L'
'Berar, J F'
'Manceau, A'
_publ_section_title
;
Rietveld studies of the aluminium-iron substitution in synthetic
goethite
;
_journal_coden_ASTM              MSFOEP
_journal_name_full               'Materials Science Forum'
_journal_page_first              821
_journal_page_last               826
_journal_volume                  79
_journal_year                    1991
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe O (O H)'
_chemical_formula_sum            'Fe H O2'
_chemical_name_mineral           Goethite
_chemical_name_systematic        'Iron(III) oxide hydroxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6048(1)
_cell_length_b                   9.9595
_cell_length_c                   3.023
_cell_volume                     138.6
_exptl_crystal_density_meas      4
_refine_ls_R_factor_all          0.06
_cod_original_formula_sum        'H Fe O2'
_cod_database_code               1008768
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.0477 0.8539 0.25 1. 0 d
O1 O2- 4 c 0.708 0.1996 0.25 1. 0 d
O2 O2- 4 c 0.204 0.0531 0.25 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000