#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002225.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_2002225
loop_
_publ_author_name
'Hoerkner, W'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Zur Kristallstruktur von Ba Al2 O4'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1002/zaac.19794510107
_journal_volume                  451
_journal_year                    1979
_chemical_formula_structural     'Ba Al2 O4'
_chemical_formula_sum            'Al2 Ba O4'
_chemical_name_systematic        'Barium dialuminium oxide'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   10.47
_cell_length_b                   10.47
_cell_length_c                   8.819
_cell_volume                     837.2
_refine_ls_R_factor_all          0.12
_cod_database_code               2002225
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_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 0.5041 0.002 0.2591 1. 0 d
Al1 Al3+ 6 c 0.1604 0.3393 0.0595 1. 0 d
Al2 Al3+ 6 c 0.1518 0.3318 0.4468 1. 0 d
Al3 Al3+ 2 b 0.3333 0.6667 0.9401 1. 0 d
Al4 Al3+ 2 b 0.3333 0.6667 0.5493 1. 0 d
O1 O2- 6 c 0.178 0.002 0.98 1. 0 d
O2 O2- 6 c 0.688 0.004 0.056 1. 0 d
O3 O2- 6 c 0.501 0.178 0.996 1. 0 d
O4 O2- 6 c 0.182 0.5 0.999 1. 0 d
O5 O2- 6 c 0.116 0.318 0.254 1. 0 d
O6 O2- 2 b 0.3333 0.6667 0.744 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
O2- -2.000
