#------------------------------------------------------------------------------
#$Date: 2025-10-18 17:45:43 +0200 (Sat 18 de Oct de 2025) $
#$Revision: 302967 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/15/9011512.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_9011512
loop_
_publ_author_name
'Clark, G. R.'
'Rodgers, K. A.'
'Henderson, G. S.'
_publ_section_title
;
 The crystal chemistry of doyleite, Al(OH)~3~
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   2
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              96
_journal_page_last               100
_journal_paper_doi               10.1524/zkri.1998.213.2.96
_journal_volume                  213
_journal_year                    1998
_chemical_compound_source        'Mont St. Hilaire, Quebec'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Doyleite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.444
_cell_angle_beta                 118.688
_cell_angle_gamma                104.661
_cell_formula_units_Z            2
_cell_length_a                   4.9997
_cell_length_b                   5.1681
_cell_length_c                   4.9832
_cell_volume                     104.386
_database_code_amcsd             0011076
_exptl_crystal_density_diffrn    2.482
_cod_original_formula_sum        'Al O3 H3'
_cod_database_code               9011512
loop_
_space_group_symop_operation_xyz
x,y,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 0.00980 0.01330 0.01140 0.00630 0.00590 0.00260
O1 0.01070 0.01220 0.01520 0.00610 0.00510 0.00070
O2 0.00990 0.01330 0.01370 0.00490 0.00630 0.00260
O3 0.01440 0.01170 0.01480 0.00820 0.01000 0.00440
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 0.32690 -0.00060 0.16700 1.00000 ?
O1 0.08680 0.20900 0.20160 1.00000 ?
O2 0.72230 0.21490 0.56630 1.00000 ?
O3 0.46720 0.21070 -0.05500 1.00000 ?
H1 0.16000 0.40000 0.30000 0.50000 0.05000
H2 0.88000 0.40000 0.64000 0.50000 0.05000
H3 0.56000 0.40000 0.00000 0.50000 0.05000
H4 0.16000 0.18000 0.40000 0.50000 0.05000
H5 0.88000 0.18000 0.52000 0.50000 0.05000
H6 0.32000 0.18000 -0.26000 0.50000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011076
