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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/2/00/25/2002538.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_2002538
loop_
_publ_author_name
'Wilkens, J'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ba8 Ru3 Ta2 O18 Br2 - Synthese und Strukturaufklaerung eines neuen
Oxidbromids des Rutheniums
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              265
_journal_page_last               270
_journal_paper_doi               10.1016/0925-8388(92)90600-E
_journal_volume                  182
_journal_year                    1992
_chemical_formula_structural     'Ba8 Ru3 Ta2 O18 Br2'
_chemical_formula_sum            'Ba8 Br2 O18 Ru3 Ta2'
_chemical_name_systematic
;
Barium ruthenium tantalum oxide bromide (8/3/2/18/2)
;
_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                   5.981(1)
_cell_length_b                   5.981(1)
_cell_length_c                   60.789990000(19999998)
_cell_volume                     1883.3
_refine_ls_R_factor_all          0.093
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               2002538
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. 0.1927(1) 1. 0 d
Ba2 Ba2+ 6 c 0. 0. 0.4367(1) 1. 0 d
Ba3 Ba2+ 6 c 0. 0. 0.2605(1) 1. 0 d
Ba4 Ba2+ 6 c 0. 0. 0.3670(1) 1. 0 d
Ru1 Ru4+ 3 b 0. 0. 0.5 1. 0 d
Ru2 Ru4+ 6 c 0. 0. 0.0796(1) 0.333 0 d
Ta1 Ta5+ 6 c 0. 0. 0.0796(1) 0.667 0 d
Ru3 Ru4+ 6 c 0. 0. 0.1275(1) 0.667 0 d
Ta2 Ta5+ 6 c 0. 0. 0.1275(1) 0.333 0 d
Br1 Br1- 6 c 0. 0. 0.3120(3) 1. 0 d
O1 O2- 18 h 0.152(3) 0.848(3) 0.1435(4) 1. 0 d
O2 O2- 18 h 0.167(4) 0.833(4) 0.5991(5) 1. 0 d
O3 O2- 18 h 0.150(3) 0.850(3) 0.8950(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ru4+ 4.000
Ta5+ 5.000
Br1- -1.000
O2- -2.000
