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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/09/1520977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520977
loop_
_publ_author_name
'Ennadi, A.'
'Legrouri, A.'
'de Roy, A.'
'Besse, J.P.'
_publ_section_title
;
 X-ray diffraction pattern simulation for thermally treated (Zn - Al - Cl)
 layered double hydroxide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              568
_journal_page_last               572
_journal_volume                  152
_journal_year                    2000
_chemical_formula_sum            'Al0.333 Cl0.333 H3.334 O2.667 Zn0.667'
_chemical_name_systematic        'Zn0.667 Al0.333 (O H)2 Cl0.333 (H2 O)0.667'
_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            3
_cell_length_a                   3.083
_cell_length_b                   3.083
_cell_length_c                   23.47
_cell_volume                     193.193
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Ennadi_JSSCBI_2000_1933.cif
_cod_data_source_block           H3.334Al0.333Cl0.333O2.667Zn0.667
_cod_original_cell_volume        193.1927
_cod_original_formula_sum        'H3.334 Al0.333 Cl0.333 O2.667 Zn0.667'
_cod_database_code               1520977
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
Al1 Al+3 0 0 0 0.333 0.0
O1 O-2 0 0 0.3775 1 0.0
O2 O-2 0.248 0 0.5 0.1111 0.0
Zn1 Zn+2 0 0 0 0.667 0.0
Cl1 Cl-1 0.248 0 0.5 0.0555 0.0
