#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000369.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_1000369
_chemical_name_systematic
;
Mercury dithallium(III) tribarium strontium dicopper oxide
;
_chemical_formula_structural       'Hg Tl2 Ba3 Sr Cu2 O10'
_chemical_formula_sum              'Ba3 Cu2 Hg O10 Sr Tl2'
_publ_section_title
;
Cationic substitutions in the "2201-1201" intergrowth Hg Tl2 Ba4 Cu2 O10
;
loop_
_publ_author_name
  'Goutenoire, F'
  'Hervieu, M'
  'Martin, C'
  'Maignan, A'
  'Michel, C'
  'Letouze, F'
  'Raveau, B'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    6
_journal_year                      1994
_journal_page_first                1654
_journal_page_last                 1658
_cell_length_a                     3.8289(1)
_cell_length_b                     3.8289(1)
_cell_length_c                     41.75699(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       612.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Tl3+   3.000
  Cu2+   2.000
  Ba2+   2.000
  Sr2+   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
  Hg1   Hg2+   2 a 0. 0. 0. 1.  0 d
  Tl1   Tl3+   4 e 0. 0. 0.2237(1) 1.  0 d
  Cu1   Cu2+   4 e 0. 0. 0.1135(4) 1.  0 d
  Ba1   Ba2+   4 e 0.5 0.5 0.0664(2) 0.75  0 d
  Sr1   Sr2+   4 e 0.5 0.5 0.0664(2) 0.25  0 d
  Ba2   Ba2+   4 e 0.5 0.5 0.1596(2) 0.75  0 d
  Sr2   Sr2+   4 e 0.5 0.5 0.1596(2) 0.25  0 d
  O1    O2-    4 e 0. 0. 0.050(1) 1.  0 d
  O2    O2-    8 g 0.5 0. 0.114(1) 1.  0 d
  O3    O2-    4 e 0. 0. 0.174(2) 1.  0 d
  O4    O2-    4 e 0.5 0.5 0.228(2) 1.  0 d
_refine_ls_R_factor_all            0.075
_cod_database_code 1000369