#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/65/2106582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106582
loop_
_publ_author_name
'Radha, A.V.'
'Kamath, P.V.'
'Shivakumara, C.'
_publ_section_title
;
 Order and disorder among the layered double hydroxides: A combined
 Rietveld and DIFFaX approach
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              243
_journal_page_last               250
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C0.5 H9 Al Co2 O9'
_chemical_name_systematic        '(Co4 Al2 (O H)12 C O3 (H2 O)3)0.5'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.066045
_cell_length_b                   3.066045
_cell_length_c                   22.59311
_cell_volume                     183.935
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Radha_ASBSDK_2007_1288.cif
_cod_data_source_block           C0.5H9Al1Co2O9
_cod_original_cell_volume        183.9347
_cod_original_formula_sum        'C0.5 H9 Al1 Co2 O9'
_cod_database_code               2106582
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C1 C+4 0 0 0.167 0.07787 0.0
Co1 Co+2 0 0 0 0.68157 0.0
O1 O-2 0 0 0.3747 1 0.0
O2 O-2 0.11386 -0.11386 0.5 0.16627 0.0
Al1 Al+3 0 0 0 0.31147 0.0
