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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/61/1536111.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_1536111
loop_
_publ_author_name
'Norlund Christensen, A.'
'Lehmann, M.S.'
'Convert, P.'
_publ_section_title
;
 Deuteration of crystalline hydroxides. Hydrogen bonds of gamma-Al O O
 (H,D) and gamma-Fe O O (H,D)
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              303
_journal_page_last               308
_journal_volume                  36
_journal_year                    1982
_chemical_formula_sum            'Al D0.674 H0.326 O2'
_chemical_name_systematic        'Al O (O H)0.326 (O D)0.674'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.876
_cell_length_b                   12.24
_cell_length_c                   3.709
_cell_volume                     130.565
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            NorlundChristensen_ACAPCT_1982_386.cif
_cod_data_source_block           H0.326D0.674Al1O2
_cod_original_cell_volume        130.5651
_cod_original_formula_sum        'H0.326 D0.674 Al1 O2'
_cod_database_code               1536111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 Al+3 0 -0.3172 0.25 1 0.0
O2 O-2 0 0.082 0.25 1 0.0
H1 H+1 0.5 0.5186 0.3924 0.163 0.0
D1 D+1 0.5 0.5186 0.3924 0.337 0.0
O1 O-2 0 0.2902 0.25 1 0.0
