#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002209.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_2002209
_chemical_name_systematic          'Dibarium dithallium(III) oxide'
_chemical_formula_structural       'Ba2 Tl2 O5'
_chemical_formula_sum              'Ba2 O5 Tl2'
_publ_section_title
;
Darstellung und Kristallstruktur von Ba2 Tl2 O5
;
loop_
_publ_author_name
  'Schenck, R von'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    405
_journal_year                      1974
_journal_page_first                197
_journal_page_last                 201
_cell_length_a                     6.264
_cell_length_b                     17.258
_cell_length_c                     6.05
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       654.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P c m n'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  'x,1/2-y,z'
  '1/2-x,y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Tl3+   3.000
  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
  Ba1   Ba2+   8 d 0.0155 0.1104 0.4844 1.  0 d
  Tl1   Tl3+   4 a 0. 0. 0. 1.  0 d
  Tl2   Tl3+   4 c 0.9447 0.25 0.9671 1.  0 d
  O1    O2-    8 d 0.23 0.987 0.263 1.  0 d
  O2    O2-    8 d 0.07 0.137 0.026 1.  0 d
  O3    O2-    4 c 0.883 0.25 0.607 1.  0 d
_refine_ls_R_factor_all            0.08
_cod_database_code 2002209
_journal_paper_doi 10.1002/zaac.19744050210