#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/68/2106814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106814
loop_
_publ_author_name
'Ahmed, A.H.M.'
'Dent Glasser, L.S.'
'King, M.G.'
_publ_section_title
;
 Barium aluminate hydrates. VI. The crystal structure of Ba O Al2 O3 H2 O
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1166
_journal_page_last               1167
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Al2 Ba H2 O5'
_chemical_name_systematic        'Ba Al2 O4 (H2 O)'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            7
_cell_length_a                   9.638
_cell_length_b                   9.638
_cell_length_c                   9.638
_cell_volume                     895.284
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Ahmed_ACBCAR_1973_762.cif
_cod_data_source_block           H2Al2Ba1O5
_cod_original_cell_volume        895.2838
_cod_original_formula_sum        'H2 Al2 Ba1 O5'
_cod_database_code               2106814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
z,x,y
-x,z,y
-z,-x,y
x,-z,y
z,-x,-y
x,z,-y
-z,x,-y
-x,-z,-y
y,z,x
y,-z,-x
z,y,-x
-y,z,-x
-z,-y,-x
-y,-z,x
z,-y,x
-z,y,x
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
-z,-x,-y
x,-z,-y
z,x,-y
-x,z,-y
-z,x,y
-x,-z,y
z,-x,y
x,z,y
-y,-z,-x
-y,z,x
-z,-y,x
y,-z,x
z,y,x
y,z,-x
-z,y,-x
z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba1 Ba+2 0.214 0.214 0.214 0.61 0.0
Al1 Al+3 0.248 0.5 0 1 0.0
O4 O-2 0.317 0.5 0.5 1 0.0
Al2 Al+3 0 0 0 1 0.0
Ba2 Ba+2 0.289 0.289 0.289 0.28 0.0
O3 O-2 0.5 0.161 0.161 1 0.0
Al3 Al+3 0.5 0.5 0.5 1 0.0
O2 O-2 0 0.347 0.347 1 0.0
O1 O-2 0.218 0 0 1 0.0
