#------------------------------------------------------------------------------
#$Date: 2016-04-13 02:51:39 +0200 (Wed, 13 Apr 2016) $
#$Revision: 182036 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/87/1008769.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_1008769
loop_
_publ_author_name
'Hazemann, J.-L.'
'B\'erar, 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_paper_doi               10.4028/www.scientific.net/MSF.79-82.821
_journal_volume                  79-82
_journal_year                    1991
_chemical_formula_structural     'Al O (O H)'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_chemical_name_systematic        'Aluminium 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                   4.4031(2)
_cell_length_b                   9.4252(5)
_cell_length_c                   2.8452(1)
_cell_volume                     118.1
_refine_ls_R_factor_all          0.09
_cod_original_formula_sum        'H Al O2'
_cod_database_code               1008769
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
Al1 Al3+ 4 c 0.045 0.8549 0.25 1. 0 d
O1 O2- 4 c 0.713 0.199 0.25 1. 0 d
O2 O2- 4 c 0.2 0.0537 0.25 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000
