#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011270.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_9011270
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 Locality: synthetic Sample: y = 0 Note: anisoB's from ICSD
;
_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_compound_source        Synthetic
_chemical_formula_sum            'Al11 Na1.221 O17.111'
_chemical_name_mineral           Diaoyudaoite
_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                   5.5929
_cell_length_b                   5.5929
_cell_length_c                   22.526
_cell_formula_units_Z            2
_cell_volume                     610.223
_database_code_amcsd             0009848
_exptl_crystal_density_diffrn    3.258
_cod_original_formula_sum        'Na1.221 Al11 O17.111'
_cod_database_code               9011270
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
Na1 0.66667 0.33333 0.25000 0.72300 ?
Na2 0.89702 -0.89702 0.25000 0.16600 ?
Al1 -0.16798 -0.33596 0.10610 0.96300 0.00490
Al2 0.33333 0.66667 0.02482 1.00000 0.00380
Al3 0.33333 0.66667 0.17576 1.00000 0.00610
Al4 0.00000 0.00000 0.00000 1.00000 0.00430
Al5 -0.16045 -0.32090 0.17523 0.03700 0.00490
O1 0.15712 0.31424 0.04998 1.00000 0.00510
O2 0.50305 0.49695 0.14633 1.00000 0.00500
O3 0.66667 0.33333 0.05525 1.00000 0.00520
O4 0.00000 0.00000 0.14219 1.00000 0.00470
O5 0.33333 0.66667 0.25000 1.00000 ?
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 0009848
