#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008723.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
_chemical_name_systematic          'Mercury barium copper oxide (1/2/1/4.12)'
_chemical_formula_structural       'Hg Ba2 Cu O4.12'
_chemical_formula_sum              'Ba2 Cu Hg O4.12'
_publ_section_title
;
Cation and anion disorder in Hg Ba2 Can-1 Cun O2n+2+d
;
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'
_journal_name_full                 'Journal of Superconductivity'
_journal_coden_ASTM                JOUSEH
_journal_volume                    8
_journal_year                      1995
_journal_page_first                507
_journal_page_last                 510
_journal_issue                     4
_cell_length_a                     3.87320(2)
_cell_length_b                     3.87320(2)
_cell_length_c                     9.48088(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       142.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Ba2+   2.000
  Cu2+   2.240
  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
  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_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)
_refine_ls_R_factor_all            0.03
_cod_database_code 1008723