#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011273.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_9011273
loop_
_publ_author_name
'Edstrom, K.'
'Thomas, J. O.'
'Farrington, G. C.'
_publ_section_title
;Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+
 beta-alumina Note: anisoB's from ICSD Sample: y = 1.22
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              635
_journal_page_last               643
_journal_paper_doi               10.1107/S0108768191003075
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     Cd.61Al11O17.11
_chemical_formula_sum            'Al11 Cd0.615 O17.111'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.5869
_cell_length_b                   5.5869
_cell_length_c                   22.370
_cell_formula_units_Z            2
_cell_volume                     604.698
_database_code_amcsd             0009851
_exptl_crystal_density_diffrn    3.513
_cod_original_formula_sum        'Cd.615 Al11 O17.111'
_cod_database_code               9011273
_amcsd_formula_title             Cd.61Al11O17.11
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-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
CdC 0.86044 0.13960 0.25000 0.12900 ?
CdD 0.83617 0.16380 0.26124 0.02300 ?
CdE 0.73583 0.33200 0.25000 0.01100 ?
CdF 0.79815 0.29260 0.25000 0.00400 ?
Al1 -0.16795 -0.33590 0.10711 0.96300 0.00550
Al2 0.33333 0.66667 0.02501 1.00000 0.00410
Al3 0.33333 0.66667 0.17632 1.00000 0.00750
Al4 0.00000 0.00000 0.00000 1.00000 0.00440
Al5 -0.16019 -0.32038 0.17540 0.03700 0.00550
O1 0.15714 0.31428 0.05028 1.00000 0.00530
O2 0.50234 0.49766 0.14684 1.00000 0.00710
O3 0.66667 0.33333 0.05578 1.00000 0.00550
O4 0.00000 0.00000 0.14368 1.00000 0.00490
O5 0.27774 -0.27774 0.25000 0.33333 ?
O6 0.83333 0.16667 0.25000 0.03700 0.00300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009851
