#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/50/9015088.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_9015088
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 Hydrogen atoms in boehmite: A single crystal X-ray diffraction and
 molecular orbital study
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              435
_journal_page_last               445
_journal_paper_doi               10.1346/CCMN.1981.0290604
_journal_volume                  29
_journal_year                    1981
_chemical_compound_source        'Tveidalen, Langesundsfjorden, Norway'
_chemical_formula_sum            'Al H0.08 O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.693
_cell_length_b                   12.221
_cell_length_c                   2.865
_cell_formula_units_Z            4
_cell_volume                     129.304
_database_code_amcsd             0019146
_exptl_crystal_density_diffrn    3.034
_cod_original_formula_sum        'Al O2 H.08'
_cod_database_code               9015088
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
x,1/2+y,1/2-z
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.00320 0.00430 0.00470 0.00000 0.00000 0.00000
O1 0.00270 0.00620 0.00660 0.00000 0.00000 0.00000
O2 0.00640 0.00550 0.00470 0.00000 0.00000 0.00000
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 0.25000 -0.31780 0.00000 1.00000 ?
O1 0.25000 0.28970 0.00000 1.00000 ?
O2 0.25000 0.08090 0.00000 1.00000 ?
H 0.39600 0.03800 0.00000 0.04000 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019146
