#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002274.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_2002274
_chemical_name_systematic
;
Barium manganese aluminium oxide (1/0.12/1.88/4)
;
_chemical_formula_structural       'Ba Mn.12 Al1.88 O4'
_chemical_formula_sum            'Al1.88 Ba Mn0.12 O4'
_[local]_cod_chemical_formula_sum_orig 'Al1.88 Ba Mn.12 O4'
_publ_section_title
;
Ein Mn3+ -dotiertes Bariumaluminat: Ba Al1.88 Mn0.12 O4. Ein Beitrag
zur Kristallstruktur von Ba Al2 O4
;
loop_
_publ_author_name
  'Sander, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    468
_journal_year                      1980
_journal_page_first                197
_journal_page_last                 201
_cell_length_a                     10.434
_cell_length_b                     10.434
_cell_length_c                     8.794
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       829.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn3+   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. 0.25 1.  0 d
  Ba2   Ba2+   6 c 0.5031 0.005 0.2588 1.  0 d
  Mn1   Mn3+   6 c 0.157 0.337 0.066 0.06  0 d
  Mn2   Mn3+   6 c 0.16 0.331 0.464 0.06  0 d
  Mn3   Mn3+   2 b 0.3333 0.6667 0.955 0.06  0 d
  Mn4   Mn3+   2 b 0.3333 0.6667 0.561 0.06  0 d
  Al1   Al3+   6 c 0.157 0.337 0.066 0.94  0 d
  Al2   Al3+   6 c 0.16 0.331 0.464 0.94  0 d
  Al3   Al3+   2 b 0.3333 0.6667 0.955 0.94  0 d
  Al4   Al3+   2 b 0.3333 0.6667 0.561 0.94  0 d
  O1    O2-    6 c 0.184 0.998 0.987 1.  0 d
  O2    O2-    6 c 0.679 0.005 0.04 1.  0 d
  O3    O2-    6 c 0.498 0.18 0.006 1.  0 d
  O4    O2-    6 c 0.177 0.494 0.007 1.  0 d
  O5    O2-    6 c 0.167 0.333 0.25 1.  0 d
  O6    O2-    2 b 0.3333 0.6667 0.75 1.  0 d
_refine_ls_R_factor_all            0.14
_cod_database_code 2002274