#------------------------------------------------------------------------------
#$Date: 2018-08-07 10:25:22 +0200 (mar 07 de ago de 2018) $
#$Revision: 209421 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035411.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_7035411
loop_
_publ_author_name
'Lu, Fengqi'
'Wang, Xiaoming'
'Pan, Zhengwei'
'Pan, Fengjuan'
'Chai, Shiqiang'
'Liang, Chaolun'
'Wang, Quanchao'
'Wang, Jing'
'Fang, Liang'
'Kuang, Xiaojun'
'Jing, Xiping'
_publ_section_title
;
 Nanometer-scale separation of d(10) Zn(2+)-layers and twin-shift
 competition in Ba8ZnNb6O24-based 8-layered hexagonal perovskites.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13173
_journal_page_last               13185
_journal_paper_doi               10.1039/c5dt00859j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ba8 Nb6 O24 Zn'
_chemical_formula_weight         2105.43
_chemical_name_mineral           Perovskite
_space_group_IT_number           164
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   5.7931(0)
_cell_length_b                   5.7931(0)
_cell_length_c                   18.9035(2)
_cell_volume                     549.408(6)
_cod_data_source_file            c5dt00859j1.cif
_cod_data_source_block           Ba8ZnNb6O24
_cod_depositor_comments
;
 Changing the symmetry operation ids associated with operations
 'x, y, z' and '-y, x-y, z' from '3' to '1' and '2' accordingly
 in order to make all of the id values unique.

 Antanas Vaitkus,
 2018-07-07

 Correcting the way positive oxidation state values are written by
 removing the trailing plus sign ('+') since the value must be
 a numeric value according to the CIF core dictionary version 2.4.5.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035411--7035412.cif.
;
_cod_original_cell_volume        549.408(7)
_cod_database_code               7035411
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, -z'
5 '-x, -x+y, -z'
6 'y, x, -z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-x+y, y, z'
11 'x, x-y, z'
12 '-y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 2 c 0.0000 0.0000 0.1862(1) 1.000 0.44(1)
Ba2 Ba 2 d 0.3333 0.6667 0.0615(1) 1.000 0.44(1)
Ba3 Ba 2 d 0.3333 0.6667 0.4544(1) 1.000 0.44(1)
Ba4 Ba 2 d 0.3333 0.6667 0.6823(1) 1.000 0.44(1)
Zn1 Zn 1 a 0.0000 0.0000 0.00000 0.083 0.73(8)
Nb1 Nb 2 c 0.0000 0.0000 0.3853(1) 1.000 0.24(1)
Nb2 Nb 2 d 0.3333 0.6667 0.2543(1) 1.000 0.24(1)
Nb3 Nb 2 d 0.3333 0.6667 0.8781(1) 1.000 0.24(1)
O1 O 6 i 0.1681(3) 0.8319(3) 0.3080(1) 1.000 0.67(1)
O2 O 6 i 0.1628(2) 0.8372(2) 0.5708(1) 1.000 0.67(1)
O3 O 6 i 0.1701(4) 0.8299(4) 0.9339(1) 1.000 0.67(1)
O4 O 6 i 0.4981(1) 0.5019(1) 0.1877(1) 1.000 0.67(1)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
Zn 2
Nb 5
O -2
