#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002689.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_2002689
_chemical_name_systematic          'Cadmium mercurate'
_chemical_formula_structural       'Cd (Hg O2)'
_chemical_formula_sum              'Cd Hg O2'
_publ_section_title
;
Cd Hg O2: ein Oxomercurat mit Verwandtschaft zur Crednerit-Struktur
;
loop_
_publ_author_name
  'Hansen, Th'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    620
_journal_year                      1994
_journal_page_first                1137
_journal_page_last                 1141
_cell_length_a                     5.933(2)
_cell_length_b                     3.452(1)
_cell_length_c                     5.876(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.26(1)
_cell_angle_gamma                  90
_cell_volume                       120.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   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
  Cd1   Cd2+   2 a 0. 0. 0. 1.  0 d
  Hg1   Hg2+   2 d 0. 0.5 0.5 1.  0 d
  O1    O2-    4 i 0.3343(8) 0. 0.7933(8) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Cd1   0.73(2) 0. 0.04(2) 0.71(2) 0. 0.83(2)
  Hg1   0.96(1) 0. 0.137(9) 0.96(1) 0. 0.75(1)
  O1    2.11(8) 0. 0.52(7) 2.74(8) 0. 1.59(8)
_refine_ls_R_factor_all            0.031