#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000134.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_1000134
_chemical_name_systematic          'Barium pentoxomercuroruthenate(VI)'
_chemical_formula_structural       'Ba (Hg Ru O5)'
_chemical_formula_sum              'Ba Hg O5 Ru'
_publ_section_title
;
Synthesis and structure approach of barium-oxomercurato(II)-
oxoruthenate(VI) Ba Hg Ru O5
;
loop_
_publ_author_name
  'Hansen, T'
  'Le Bail, A'
  'Laligant, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    120
_journal_year                      1995
_journal_page_first                223
_journal_page_last                 230
_cell_length_a                     10.1760(1)
_cell_length_b                     10.1760(1)
_cell_length_c                     8.4121(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       754.4
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Hg2+   2.000
  Ru6+   6.000
  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+   2 b 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 f 0.3333 0.6667 0.0165(2) 1.  0 d
  Hg1   Hg2+   6 h -0.0120(1) 0.3216(2) 0.25 1.  0 d
  Ru1   Ru6+   6 h 0.0124(2) 0.6694(4) 0.25 1.  0 d
  O1    O2-    6 h 0.229(3) 0.122(2) 0.25 1.  0 d
  O2    O2-    6 h 0.492(2) 0.313(3) 0.25 1.  0 d
  O3    O2-    6 h 0.449(2) 0.569(2) 0.25 1.  0 d
  O4    O2-   12 i 0.242(1) 0.356(2) 0.407(1) 1.  0 d
_refine_ls_R_factor_all            0.04