#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009073.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_1009073
_chemical_name_systematic          'Iron oxide hydroxide - HP'
_chemical_formula_structural       'Fe O (O H)'
_chemical_formula_sum            'Fe H O2'
_[local]_cod_chemical_formula_sum_orig 'H Fe O2'
_publ_section_title
;
Etude par diffraction neutronique de la forme haute pression de Fe O O H
;
loop_
_publ_author_name
  'Pernet, M'
  'Joubert, J C'
  'Berthet-Colominas, C'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    17
_journal_year                      1975
_journal_page_first                1505
_journal_page_last                 1510
_cell_length_a                     4.937
_cell_length_b                     4.432
_cell_length_c                     2.994
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       65.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 21 n m'
_symmetry_Int_Tables_number        31
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  O2-   -2.000
  H1+    1.000
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+   2 a 0. 0.290(2) 0. 1.  0 d
  O1    O2-    2 a 0.350(3) 0.475(3) 0. 1.  0 d
  O2    O2-    2 a 0.648(3) 0.007(3) 0. 1.  1 d
  H1    H1+    2 a 0.529(6) 0.220(8) 0. 1.  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1009073