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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002548.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_2002548
loop_
_publ_author_name
'Wilkens, J'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Darstellung und Strukturaufklaerung von Ba8 Ru3.33 Ta1.67 O18 Cl2
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              195
_journal_page_last               201
_journal_paper_doi               10.1016/0925-8388(92)90493-S
_journal_volume                  184
_journal_year                    1992
_chemical_formula_structural     'Ba8 Ru3.33 Ta1.67 O18 Cl2'
_chemical_formula_sum            'Ba8 Cl2 O18 Ru3.33 Ta1.67'
_chemical_name_systematic
;
Barium ruthenium tantalum oxide chloride (8/3.3/1.7/18/2)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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                   5.947(3)
_cell_length_b                   5.947(3)
_cell_length_c                   59.759990000(19999998)
_cell_volume                     1830.4
_refine_ls_R_factor_all          0.053
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               2002548
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.1938(1) 1. 0 d
Ba2 Ba2+ 6 c 0. 0. 0.4356(1) 1. 0 d
Ba3 Ba2+ 6 c 0. 0. 0.2632(1) 1. 0 d
Ba4 Ba2+ 6 c 0. 0. 0.3645(1) 1. 0 d
Ru1 Ru4+ 3 b 0. 0. 0.5 1. 0 d
Ru2 Ru5+ 6 c 0. 0. 0.0784(1) 0.1667 0 d
Ru3 Ru4+ 6 c 0. 0. 0.0784(1) 0.3333 0 d
Ta1 Ta5+ 6 c 0. 0. 0.0784(1) 0.5 0 d
Ru4 Ru4+ 6 c 0. 0. 0.1262(1) 0.6667 0 d
Ta2 Ta5+ 6 c 0. 0. 0.1262(1) 0.3333 0 d
Cl1 Cl1- 6 c 0. 0. 0.3122(7) 1. 0 d
O1 O2- 18 h 0.157(3) 0.843(3) 0.1420(5) 1. 0 d
O2 O2- 18 h 0.172(3) 0.828(3) 0.6028(5) 1. 0 d
O3 O2- 18 h 0.150(3) 0.850(3) 0.8970(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ru4+ 4.000
Ru5+ 5.000
Ta5+ 5.000
Cl1- -1.000
O2- -2.000
