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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008756.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_1008756
loop_
_publ_author_name
'Pernet, M'
'Berthet-Colominas, C'
'Alario-Franco, M A'
'Christensen, A N'
_publ_section_title
;
Etude par diffraction neutronique de l'oxyhydroxyde de chrome $-beta-Cr
O OH
;
_journal_coden_ASTM              PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first              81
_journal_page_last               88
_journal_paper_doi               10.1002/pssa.2210430107
_journal_volume                  43
_journal_year                    1977
_chemical_formula_structural     'Cr O (O H)'
_chemical_formula_sum            'Cr H O2'
_chemical_name_mineral           Guyanaite
_chemical_name_systematic        'Chromium oxide hydroxide - $-beta'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.858
_cell_length_b                   4.292
_cell_length_c                   2.955
_cell_volume                     61.6
_refine_ls_R_factor_all          0.078
_[local]_cod_chemical_formula_sum_orig 'H Cr O2'
_cod_database_code               1008756
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_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
Cr1 Cr3+ 2 a 0. 0.262(5) 0. 1. 0 d
O1 O2- 2 a 0.345(4) 0.509(2) 0. 1. 0 d
O2 O2- 2 a 0.636(4) 0.015(2) 0. 1. 0 d
H1 H1+ 2 a 0.473(4) 0.215(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
O2- -2.000
H1+ 1.000