#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/26/2002689.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
loop_
_publ_author_name
'Hansen, Th'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Cd Hg O2: ein Oxomercurat mit Verwandtschaft zur Crednerit-Struktur
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1137
_journal_page_last               1141
_journal_paper_doi               10.1002/zaac.19946200702
_journal_volume                  620
_journal_year                    1994
_chemical_formula_structural     'Cd (Hg O2)'
_chemical_formula_sum            'Cd Hg O2'
_chemical_name_systematic        'Cadmium mercurate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.26(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.933(2)
_cell_length_b                   3.452(1)
_cell_length_c                   5.876(2)
_cell_volume                     120.3
_refine_ls_R_factor_all          0.031
_cod_database_code               2002689
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_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)
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_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Hg2+ 2.000
O2- -2.000
