#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004035.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_1004035
_chemical_name_systematic          'BARIUM DIHYDROXOTRIOXORUTHENATE(VI)'
_chemical_formula_structural       'BA (RU O3 (O H)2 )'
_chemical_formula_sum            'Ba H2 O5 Ru'
_[local]_cod_chemical_formula_sum_orig 'H2 Ba O5 Ru'
_publ_section_title
;
Configuration de l'ion ruthenate: structure cristalline du
dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~
)
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c H'
loop_
_publ_author_name
  'Nowogrocki, G'
  'Abraham, F'
  'Trehoux, J'
  'Thomas, D'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                2413
_journal_page_last                 2419
_cell_length_a                     10.023
_cell_length_b                     10.023
_cell_length_c                     25.471
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2216.0
_cell_formula_units_Z              18
_exptl_crystal_density_meas        4.25
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-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,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+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,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ru6+   6.000
  O2-   -2.000
  H1+    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+   6 b 0. 0. 0. 1.  0 d
  Ba2   Ba2+  12 c 0. 0. 0.1637(1) 1.  0 d
  Ru1   Ru6+  18 e 0.3461(2) 0. 0.25 1.  0 d
  O1    O2-   18 e 0.1706(9) 0. 0.25 1.  0 d
  O2    O2-   36 f 0.4377(8) 0.0041(9) 0.1910(3) 1.  0 d
  O3    O2-   36 f 0.4594(7) 0.2346(7) 0.2502(3) 1.  0 d
  H1    H1+   36 f -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.023
_cod_database_code 1004035
_journal_paper_doi 10.1107/S0567740876007875