#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002491.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_2002491
_chemical_name_systematic          'Barium mercury oxide'
_chemical_formula_structural       'Ba Hg O2'
_chemical_formula_sum              'Ba Hg O2'
_publ_section_title
;
Das erste Bariumoxomercurat: Ba Hg O2. Synthese und Kristallstruktur
;
loop_
_publ_author_name
  'Soll, M'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    162
_journal_year                      1990
_journal_page_first                169
_journal_page_last                 174
_cell_length_a                     6.9038(53)
_cell_length_b                     6.9038(53)
_cell_length_c                     11.970(27)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       494.1
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 63 2 2'
_symmetry_Int_Tables_number        182
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Hg2+   2.000
  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+   4 f 0.3333 0.6667 0.5353(4) 1.  0 d
  Ba2   Ba2+   2 a 0. 0. 0. 1.  0 d
  Hg1   Hg2+   6 h 0.1716(4) 0.3432(7) 0.25 1.  0 d
  O1    O2-   12 i 0.658(6) 0.971(5) 0.396(3) 1.  0 d