#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002538.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
_chemical_name_systematic
;
Barium ruthenium tantalum oxide bromide (8/3/2/18/2)
;
_chemical_formula_structural       'Ba8 Ru3 Ta2 O18 Br2'
_chemical_formula_sum              'Ba8 Br2 O18 Ru3 Ta2'
_publ_section_title
;
Ba8 Ru3 Ta2 O18 Br2 - Synthese und Strukturaufklaerung eines neuen
Oxidbromids des Rutheniums
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Wilkens, J'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    182
_journal_year                      1992
_journal_page_first                265
_journal_page_last                 270
_cell_length_a                     5.981(1)
_cell_length_b                     5.981(1)
_cell_length_c                     60.789990000(19999998)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1883.3
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ru4+   4.000
  Ta5+   5.000
  Br1-  -1.000
  O2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.017(2) 0.008(2) 0. 0.017(2) 0. 0.036(4)
  Ba2   0.011(2) 0.006(2) 0. 0.011(2) 0. 0.015(3)
  Ba3   0.012(1) 0.006(1) 0. 0.012(1) 0. 0.031(3)
  Ba4   0.044(2) 0.022(1) 0. 0.044(2) 0. 0.011(3)
  Ru1   0.010(3) 0.005(2) 0. 0.010(3) 0. 0.024(6)
  Ru2   0.010(1) 0.005(1) 0. 0.010(1) 0. 0.022(2)
  Ta1   0.010(1) 0.005(1) 0. 0.010(1) 0. 0.022(2)
  Ru3   0.001(1) 0.0005(5) 0. 0.001(1) 0. 0.003(2)
  Ta2   0.001(1) 0.0005(5) 0. 0.001(1) 0. 0.003(2)
  Br1   0.124(9) 0.062(5) 0. 0.124(9) 0. 0.043(8)
_refine_ls_R_factor_all            0.093
_cod_database_code 2002538