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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001365.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_4001365
loop_
_publ_author_name
'Pelloquin, D.'
'Pérez, O.'
'Martinet, G.'
'Hébert, S.'
'Maignan, A.'
_publ_section_title
;
 The Oxide Ba6Ga2Co11O26:  A New Close-Packed Stacking Derived from
 the Hexagonal Perovskite
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2658
_journal_paper_doi               10.1021/cm0702823
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba2 Co3.667 Ga0.667 O8.667'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             06-10-31
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             06-10-31
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   5.6520
_cell_length_b                   5.6520
_cell_length_c                   18.8280
_cell_volume                     520.882
_cod_data_source_file            cm0702823si20070313_092954.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        520.9
_cod_original_sg_symbol_Hall     -P_3_2"
_cod_database_code               4001365
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ba1 Ba 0.0000 0.0000 0.1912(0) 1.000 2 c d Uani 0.00823(14)
Ba2 Ba 0.3333 -0.3333 0.3296(0) 1.000 2 d d Uani 0.00760(13)
Ba3 Ba 0.6667 -0.6667 0.4445(0) 1.000 2 d d Uani 0.00833(14)
Ga1 Ga 0.3333 -0.3333 0.1516(1) 1.000 2 d d Uani 0.0128(3)
Co1 Co 0.3333 -0.3333 -0.2674(1) 1.000 2 d d Uani 0.0061(3)
Co2 Co 1.0000 0.0000 0.5000 1.000 1 b d Uani 0.0050(4)
Co3 Co 0.3333 -0.3333 -0.1228(1) 1.000 2 d d Uani 0.0052(3)
Co4 Co 1.0000 0.0000 0.3693(1) 1.000 2 c d Uani 0.0049(3)
Co5 Co 0.0000 0.0000 0.0000 1.000 1 a d Uani 0.0067(4)
Co6 Co 0.5000 0.0000 0.0000 1.000 3 e d Uani 0.0045(3)
O1 O 0.3333 -0.3333 0.0536(5) 1.000 2 d d Uani 0.0087(16)
O2 O 0.5106(5) 0.0212(9) 0.1845(3) 1.000 6 i d Uani 0.0080(12)
O3 O 0.1793(5) -0.1793(5) -0.0568(3) 1.000 6 i d Uani 0.0059(11)
O4 O 0.8522(5) -0.2956(10) 0.5633(3) 1.000 6 i d Uani 0.0080(12)
O5 O 0.8373(5) 0.1627(5) 0.3125(3) 1.000 6 i d Uani 0.0089(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
Ba 1.200
Ga 1.200
Co 1.200
O 1.200
