#------------------------------------------------------------------------------
#$Date: 2017-09-03 02:49:29 +0200 (Sun 03 de Sep de 2017) $
#$Revision: 200140 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008762.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_1008762
loop_
_publ_author_name
'Patrat, G.'
'de Bergevin, F.'
'Pernet, M.'
'Joubert, J. C.'
_publ_section_title              'Structure locale de \d-FeOOH'
_journal_coden_ASTM              ASBSDK
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              165
_journal_page_last               170
_journal_paper_doi               10.1107/s0108768183002232
_journal_volume                  39
_journal_year                    1983
_chemical_compound_source        'synthetic at 313-323 K'
_chemical_formula_structural     'Fe O (O H)'
_chemical_formula_sum            'Fe H O2'
_chemical_name_mineral           Feroxyhyte
_chemical_name_systematic        'Iron(III) oxide hydroxide - \d'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.95
_cell_length_b                   2.95
_cell_length_c                   4.56
_cell_volume                     34.4
_cod_original_formula_sum        'H Fe O2'
_cod_database_code               1008762
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-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+ 1 a 0. 0. 0. 0.5 0 d
Fe2 Fe3+ 1 b 0. 0. 0.5 0.5 0 d
O1 O2- 2 d 0.3333 0.6667 0.246(8) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.510(14) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
