#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/09/9010942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9010942
loop_
_publ_author_name
'Vanpeteghem, C. B.'
'Sano, A.'
'Komatsu, K.'
'Ohtani, E.'
'Suzuki, A.'
_publ_section_title
;
 Neutron diffraction study of aluminous hydroxide d-AlOOD
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              657
_journal_page_last               661
_journal_paper_doi               10.1007/s00269-007-0180-8
_journal_volume                  34
_journal_year                    2007
_chemical_formula_structural     AlOOH
_chemical_formula_sum            'Al D0.744 H0.256 O2'
_chemical_name_mineral           'Boehmite (deuterated)'
_space_group_IT_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_length_a                   4.71236
_cell_length_b                   4.23110
_cell_length_c                   2.82890
_cell_formula_units_Z            2
_cell_volume                     56.404
_exptl_crystal_density_diffrn    3.576
_cod_original_formula_sum        'Al O2 (D.744 H.256)'
_cod_database_code               9010942
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
x,y,-z
1/2+x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al 0.00000 0.27600 0.00000 1.00000 0.00210
O1 0.34100 0.50160 0.00000 1.00000 0.00270
O2 0.64590 -0.00220 0.00000 1.00000 0.00340
D 0.51800 0.19230 0.00000 0.74400 0.01110
H 0.51800 0.19230 0.00000 0.25600 0.01110
_database_code_amcsd 0009112
