#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002453.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_2002453
_chemical_name_systematic
;
Pentabarium aluminium iridium(IV) iridium(V) undecaoxide
;
_chemical_formula_structural       'Ba5 Al Ir2 O11'
_chemical_formula_sum              'Al Ba5 Ir2 O11'
_publ_section_title
;
Ba5 Al Ir2 O11: Eine neue Verbindung mit Iridium(IV,V)
;
loop_
_publ_author_name
  'Lang, C'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    568
_journal_year                      1989
_journal_page_first                29
_journal_page_last                 34
_cell_length_a                     18.8360(35)
_cell_length_b                     5.7887(27)
_cell_length_c                     11.103(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1210.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_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
  Ir4+   4.500
  Al3+   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+   4 c 0.1380(2) 0.25 0.1920(3) 1.  0 d
  Ba2   Ba2+   4 c 0.9312(2) 0.25 0.0277(3) 1.  0 d
  Ba3   Ba2+   4 c 0.4728(2) 0.25 0.1048(3) 1.  0 d
  Ba4   Ba2+   4 c 0.1747(2) 0.25 0.5485(3) 1.  0 d
  Ba5   Ba2+   4 c 0.7510(2) 0.25 0.6230(3) 1.  0 d
  Ir1   Ir4+   4 c 0.5666(1) 0.25 0.7035(2) 1.  0 d
  Ir2   Ir4+   4 c 0.9319(1) 0.25 0.7062(2) 1.  0 d
  Al1   Al3+   4 c 0.8110(9) 0.25 0.2586(15) 1.  0 d
  O1    O2-    4 c 0.254(3) 0.25 0.365(4) 1.  0 d
  O2    O2-    4 c 0.528(2) 0.25 0.883(4) 1.  0 d
  O3    O2-    4 c 0.349(2) 0.25 0.692(4) 1.  0 d
  O4    O2-    4 c 0.271(2) 0.25 0.101(4) 1.  0 d
  O5    O2-    4 c 0.595(2) 0.25 0.538(3) 1.  0 d
  O6    O2-    8 d 0.485(1) 0.021(5) 0.684(2) 1.  0 d
  O7    O2-    8 d 0.398(1) 0.482(5) 0.901(2) 1.  0 d
  O8    O2-    8 d 0.365(2) 0.494(6) 0.254(3) 1.  0 d
_refine_ls_R_factor_all            0.0687