#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/72/9007274.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_9007274
loop_
_publ_author_name
'Kudoh, Y.'
'Kuribayashi, T.'
'Suzuki, A.'
'Ohtani, E.'
'Kamada, T.'
_publ_section_title
;
 Space group and hydrogen sites of delta-AlOOH and implications
 for a hypothetical high-pressure form of Mg(OH)2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              360
_journal_page_last               364
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Al0.84 H Mg0.07 O2 Si0.09'
_chemical_name_mineral           delta-AlOOH
_space_group_IT_number           34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6975
_cell_length_b                   4.2060
_cell_length_c                   2.8327
_cell_formula_units_Z            2
_cell_volume                     55.968
_database_code_amcsd             0008865
_exptl_crystal_density_diffrn    3.554
_cod_original_formula_sum        '(Al.84 Si.09 Mg.07) O2 H'
_cod_database_code               9007274
_amcsd_formula_title             delta-AlOOH
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,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 0.00530 0.00720 0.00440 0.00070 0.00000 0.00000
Si 0.00530 0.00720 0.00440 0.00070 0.00000 0.00000
Mg 0.00530 0.00720 0.00440 0.00070 0.00000 0.00000
O 0.00660 0.00360 0.00710 0.00080 0.00500 0.00050
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 0.50000 0.00000 0.84000 0.00570
Si 0.00000 0.50000 0.00000 0.09000 0.00570
Mg 0.00000 0.50000 0.00000 0.07000 0.00570
O 0.35000 0.74720 0.01030 1.00000 0.00583
H1 0.55800 0.51100 0.96200 0.30000 0.02584
H2 0.01500 0.74900 0.49500 0.20000 0.00127
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008865
