#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002539.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_2002539
_chemical_name_systematic
;
Barium iridium indium aluminium oxide chloride (5/1/2/2/13/1)
;
_chemical_formula_structural       'Ba5 Ir In2 Al2 O13 Cl'
_chemical_formula_sum              'Al2 Ba5 Cl In2 Ir O13'
_publ_section_title
;
Ein neues Erdalkalimetall-Chlorooxometallat mit Ir5+: Ba5 Ir In2 Al2
O13 Cl
;
loop_
_publ_author_name
  'Neubacher, M'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    183
_journal_year                      1992
_journal_page_first                18
_journal_page_last                 23
_cell_length_a                     5.860(2)
_cell_length_b                     5.860(2)
_cell_length_c                     25.101(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       746.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ir5+   5.000
  In3+   3.000
  Al3+   3.000
  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
  Ba1   Ba2+   2 b 0. 0. 0.25 1.  0 d
  Ba2   Ba2+   4 f 0.6667 0.3333 0.6300(1) 1.  0 d
  Ba3   Ba2+   4 f 0.6667 0.3333 0.4601(1) 1.  0 d
  Ir1   Ir5+   2 a 0. 0. 0. 1.  0 d
  In1   In3+   4 e 0. 0. 0.3876(1) 1.  0 d
  Al1   Al3+   4 f 0.6667 0.3333 0.1836(4) 1.  0 d
  Cl1   Cl1-   2 c 0.6667 0.3333 0.75 1.  0 d
  O1    O2-   12 k 0.172(3) 0.828(3) 0.8436(7) 1.  0 d
  O2    O2-   12 k 0.155(2) 0.845(2) 0.0490(5) 1.  0 d
  O3    O2-    2 d 0.6667 0.3333 0.25 1.  0 d
_refine_ls_R_factor_all            0.054