#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002871.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_2002871
_chemical_name_systematic
;
Barium iridium niobium oxide (12/9.6/2.4/36)
;
_chemical_formula_structural       'Ba12 Ir9.6 Nb2.4 O36'
_chemical_formula_sum              'Ba12 Ir9.6 Nb2.4 O36'
_publ_section_title
;
Ba12 Ir(12-x) Nb(x) O36 (x=2.4) - Eine neue Vervindung mit 12R-
Perowskit-Stapelvariante
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Wilkens, J'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    176
_journal_year                      1991
_journal_page_first                141
_journal_page_last                 146
_cell_length_a                     5.7713(4)
_cell_length_b                     5.7713(4)
_cell_length_c                     28.70999(1000)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       828.2
_cell_formula_units_Z              1
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nb5+   5.000
  Ir5+   5.000
  Ir4+   3.670
  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+   6 c 0. 0. 0.1288(2) 1.  0 d
  Ba2   Ba2+   6 c 0. 0. 0.2860(2) 1.  0 d
  Nb1   Nb5+   3 a 0. 0. 0. 0.8  0 d
  Ir1   Ir5+   3 a 0. 0. 0. 0.2  0 d
  Ir2   Ir4+   3 b 0. 0. 0.5 1.  0 d
  Ir3   Ir4+   6 c 0. 0. 0.4114(1) 1.  0 d
  O1    O2-   18 h 0.153(3) 0.847(3) 0.456(1) 1.  0 d
  O2    O2-   18 h 0.170(3) 0.830(3) 0.627(1) 1.  0 d
_refine_ls_R_factor_all            0.091
_cod_database_code 2002871
_journal_paper_doi 10.1016/0925-8388(91)90019-R