#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/24/2002447.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_2002447
_chemical_name_systematic
;
Barium lanthanum aluminium iron(III) oxide (6/2/1.5/2.5/15)
;
_chemical_formula_structural       'Ba6 La2 (Al1.5 Fe2.5 O15)'
_chemical_formula_sum              'Al1.5 Ba6 Fe2.5 La2 O15'
_publ_section_title
;
Geordnete Oktaederbesetzung in Ba6 La2 Al1.5 Fe2.5 O15
;
loop_
_publ_author_name
  'Rueter, I'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    588
_journal_year                      1990
_journal_page_first                97
_journal_page_last                 101
_cell_length_a                     11.814(1)
_cell_length_b                     11.814(1)
_cell_length_c                     7.1003(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       858.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_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,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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  La3+   3.000
  Fe3+   3.000
  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+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   6 c 0.1716(1) 0.8284(1) 0.1749(7) 1.  0 d
  Ba3   Ba2+   2 b 0.3333 0.6667 0.4900(9) 1.  0 d
  Ba4   Ba2+   6 c 0.47862(8) 0.52138(8) 0.8445(6) 0.33  0 d
  La4   La3+   6 c 0.47862(8) 0.52138(8) 0.8445(6) 0.67  0 d
  Fe1   Fe3+   2 b 0.3333 0.6667 0.035(1) 1.  0 d
  Fe2   Fe3+   6 c 0.1789(3) 0.8211(3) 0.674(1) 0.5  0 d
  Al1   Al3+   6 c 0.1789(3) 0.8211(3) 0.674(1) 0.5  0 d
  O1    O2-   12 d 0.678(2) 0.071(2) 0.042(2) 1.  0 d
  O2    O2-    6 c 0.248(1) 0.752(1) 0.843(5) 1.  0 d
  O3    O2-    6 c 0.414(1) 0.586(1) 0.176(5) 1.  0 d
  O4    O2-    6 c 0.903(2) 0.097(2) 0.274(4) 1.  0 d
_refine_ls_R_factor_all            0.046
_cod_database_code 2002447
_journal_paper_doi 10.1002/zaac.19905880112