#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002444.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_2002444
_chemical_name_systematic
;
Barium iridium titanium oxide (4/1.5/1.6/10)
;
_chemical_formula_structural       'Ba4 (Ir1.45 Ti1.55 O10)'
_chemical_formula_sum              'Ba4 Ir1.45 O10 Ti1.55'
_publ_section_title
;
Ein neues Verknuepfungsmuster von Ir3 O12-Oktaedertripeln in Ba4 Ir(3-
x) Ti(x) O10 (x= 1.55)
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Neubacher, M'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    586
_journal_year                      1990
_journal_page_first                87
_journal_page_last                 92
_cell_length_a                     5.783(1)
_cell_length_b                     13.362(3)
_cell_length_c                     13.033(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1007.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ir4+   4.000
  Ti4+   4.000
  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+   4 a 0. 0.0122(3) 0.8986(3) 1.  0 d
  Ba2   Ba2+   4 a 0. 0.7182(2) 0.8619(4) 1.  0 d
  Ba3   Ba2+   4 a 0. 0.2171(2) 0.6423(4) 1.  0 d
  Ba4   Ba2+   4 a 0. 0.5118(3) 0.6107(3) 1.  0 d
  Ir1   Ir4+   4 a 0. 0.2500(2) 0. 1.  0 d
  Ir2   Ir4+   4 a 0. 0.8859(4) 0.6576(5) 0.125  0 d
  Ti1   Ti4+   4 a 0. 0.8859(4) 0.6576(5) 0.875  0 d
  Ir3   Ir4+   4 a 0. 0.3758(2) 0.8519(4) 0.325  0 d
  Ti2   Ti4+   4 a 0. 0.3758(2) 0.8519(4) 0.675  0 d
  O1    O2-    4 a 0. 0.211(2) 0.847(2) 1.  0 d
  O2    O2-    4 a 0. 0.018(2) 0.658(5) 1.  0 d
  O3    O2-    4 a 0.5 0.018(2) 0.863(2) 1.  0 d
  O4    O2-    4 a 0.5 0.217(2) 0.645(2) 1.  0 d
  O5    O2-    8 b 0.220(4) 0.139(2) 0.043(2) 1.  0 d
  O6    O2-    8 b 0.236(5) 0.373(1) 0.754(2) 1.  0 d
  O7    O2-    8 b 0.236(4) 0.356(2) 0.969(2) 1.  0 d
_refine_ls_R_factor_all            0.059