#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010630.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_1010630
_chemical_name_systematic          'Barium dialuminium oxide'
_chemical_formula_structural       'Ba Al2 O4'
_chemical_formula_sum              'Al2 Ba O4'
_publ_section_title                'X-ray analysis of barium aluminates'
loop_
_publ_author_name
  'Wallmark, S'
  'Westgren, A'
_journal_name_full                 'Arkiv foer Kemi, Mineralogi och Geologi, B'
_journal_coden_ASTM                ARKGBK
_journal_volume                    12
_journal_year                      1937
_journal_page_first                1
_journal_page_last                 4
_journal_issue                     3
_cell_length_a                     5.209
_cell_length_b                     5.209
_cell_length_c                     8.761
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       205.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 2 2'
_symmetry_Int_Tables_number        182
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-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'
  '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
  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
  Al1   Al3+   4 f 0.3333 0.6667 0.05 1.  0 d
  O1    O2-    2 c 0.3333 0.6667 0.25 1.  0 d
  O2    O2-    6 g 0.6667 0. 0. 1.  0 d