#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009987.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_9009987
loop_
_publ_author_name
'Yamaguchi, G.'
'Okumiya, M.'
'Ono, S.'
_publ_section_title
;
 Refinement of the structure of tohdite 5Al2O3*H2O
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              2247
_journal_page_last               2249
_journal_paper_doi               10.1246/bcsj.42.2247
_journal_volume                  42
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_structural     5[Al2O3]*H2O
_chemical_formula_sum            'Al10 H2 O16'
_chemical_name_mineral           Akdalaite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.575
_cell_length_b                   5.575
_cell_length_c                   8.761
_cell_formula_units_Z            1
_cell_volume                     235.816
_database_code_amcsd             0012146
_exptl_crystal_density_diffrn    3.703
_cod_database_code               9009987
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al1 0.16470 0.32940 0.37080 0.00583
Al2 0.66667 0.33333 0.15330 0.00583
Al3 0.33333 0.66667 0.06110 0.00583
O1 0.00000 0.00000 0.00000 0.00583
O2 0.50980 0.01960 0.01430 0.00583
O3 0.82910 0.65820 0.26660 0.00583
O4 0.33333 0.66667 0.26380 0.00583
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2338337
2 AMCSD 0012146
