#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008723.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_1008723
loop_
_publ_author_name
'Marezio, M'
'Alexandre, E T'
'Bordet, P'
'Capponi, J - J'
'Chaillout, C'
'Kopnin, E M'
'Loureiro, S M'
'Radaelli, P G'
'Van Tendeloo, G'
_publ_section_title
;
Cation and anion disorder in Hg Ba2 Can-1 Cun O2n+2+d
;
_journal_coden_ASTM              JOUSEH
_journal_issue                   4
_journal_name_full               'Journal of Superconductivity'
_journal_page_first              507
_journal_page_last               510
_journal_paper_doi               10.1007/BF00722842
_journal_volume                  8
_journal_year                    1995
_chemical_formula_structural     'Hg Ba2 Cu O4.12'
_chemical_formula_sum            'Ba2 Cu Hg O4.12'
_chemical_name_systematic        'Mercury barium copper oxide (1/2/1/4.12)'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.87320(2)
_cell_length_b                   3.87320(2)
_cell_length_c                   9.48088(8)
_cell_volume                     142.2
_refine_ls_R_factor_all          0.03
_cod_database_code               1008723
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0165(4) 0. 0. 0.0165(4) 0. 0.0166(7)
O2 0.037(3) 0. 0. 0.037(3) 0. 0.002(4)
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
Hg1 Hg2+ 1 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.29520(6) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.2068(7) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.12(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu2+ 2.240
O2- -2.000
