#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001756.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_1001756
_chemical_name_systematic          'Dithallium tribarium dichloride pentaoxide'
_chemical_formula_structural       'Tl2 Ba3 Cl2 O5'
_chemical_formula_sum              'Ba3 Cl2 O5 Tl2'
_publ_section_title
;
A thallium oxychloride closely related to the Sr3 Ti2 O7 and Y Ba Fe Cu
O5 structures: Ba3 Tl2 O5 Cl2
;
loop_
_publ_author_name
  'Letouze, F'
  'Martin, C'
  'Pelloquin, D'
  'Michel, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    31
_journal_year                      1996
_journal_page_first                773
_journal_page_last                 780
_journal_issue                     7
_cell_length_a                     4.3499(2)
_cell_length_b                     4.3499(2)
_cell_length_c                     25.36699(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       480.0
_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
  Tl3+   3.000
  Ba2+   2.000
  Cl1-  -1.000
  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
  Tl1   Tl3+   4 e 0. 0. 0.5828(1) 1.  0 d
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 e 0. 0. 0.1643(1) 1.  0 d
  Cl1   Cl1-   4 e 0. 0. 0.7095(6) 1.  0 d
  O1    O2-    2 b 0. 0. 0.5 1.  0 d
  O2    O2-    8 g 0. 0.5 0.0907(8) 1.  0 d
_refine_ls_R_factor_all            0.059
_cod_database_code 1001756