#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002612.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_2002612
_chemical_name_systematic          'Barium ruthenium oxide bromide (7/4/15/2)'
_chemical_formula_structural       'Ba7 Ru4 O15 Br2'
_chemical_formula_sum              'Ba7 Br2 O15 Ru4'
_publ_section_title                'Zur Kenntnis von Ba7 Ru4 O15 Br2'
_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
  'Scheske, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    198
_journal_year                      1993
_journal_page_first                L25
_journal_page_last                 L27
_cell_length_a                     5.7967(7)
_cell_length_b                     5.7967(7)
_cell_length_c                     52.866(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1538.4
_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
  Ru5+   5.000
  O2-   -2.000
  Br1-  -1.000
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+   3 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   6 c 0. 0. 0.7132 1.  0 d
  Ba3   Ba2+   6 c 0. 0. 0.0824(1) 1.  0 d
  Ba4   Ba2+   6 c 0. 0. 0.7943(1) 1.  0 d
  Ru1   Ru4+   6 c 0. 0. 0.3533(1) 1.  0 d
  Ru2   Ru5+   6 c 0. 0. 0.4048(1) 1.  0 d
  O1    O2-    9 e 0.5 0. 0. 1.  0 d
  O2    O2-   18 h 0.505(2) 0.495(2) 0.911 1.  0 d
  O3    O2-   18 h 0.182(1) 0.818(1) 0.044 1.  0 d
  Br1   Br1-   6 c 0. 0. 0.1422(2) 1.  0 d
_refine_ls_R_factor_all            0.083
_cod_database_code 2002612