#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002234.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_2002234
_chemical_name_systematic          'Barium aluminium iron oxide (2/11/11/34)'
_chemical_formula_structural       'Ba2 Fe11 Al11 O34'
_chemical_formula_sum              'Al11 Ba2 Fe11 O34'
_publ_section_title
;
Zur Kenntnis von Ba2 (Fe2+)2 (Fe3+)9 Al11 O34
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Harder, M'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_volume                    33
_journal_year                      1978
_journal_page_first                146
_journal_page_last                 148
_cell_length_a                     5.653
_cell_length_b                     5.653
_cell_length_c                     22.81
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       631.3
_cell_formula_units_Z              1
_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
  Al3+   3.000
  Fe3+   2.820
  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 d 0.3333 0.6667 0.75 1.  0 d
  Al1   Al3+   2 a 0. 0. 0. 0.5  0 d
  Fe1   Fe3+   2 a 0. 0. 0. 0.5  0 d
  Fe2   Fe3+   4 f 0.3333 0.6667 0.0234 1.  0 d
  Al2   Al3+   4 f 0.3333 0.6667 0.1753 0.5  0 d
  Fe3   Fe3+   4 f 0.3333 0.6667 0.1753 0.5  0 d
  Al3   Al3+  12 k 0.1668 0.3336 0.8934 0.6667  0 d
  Fe4   Fe3+  12 k 0.1668 0.3336 0.8934 0.3333  0 d
  O1    O2-    4 e 0. 0. 0.143 1.  0 d
  O2    O2-    4 f 0.3333 0.6667 0.941 1.  0 d
  O3    O2-    2 c 0.3333 0.6667 0.25 1.  0 d
  O4    O2-   12 k 0.154 0.308 0.051 1.  0 d
  O5    O2-   12 k 0.504 0.008 0.148 1.  0 d
_refine_ls_R_factor_all            0.083