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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/29/7222996.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_7222996
loop_
_publ_author_name
'Lutz, H.D.'
'Kellersohn, T.'
'Beckenkamp, K.'
_publ_section_title
;
 Zur Kenntnis der Hydroxidhalogenide des Bariums. Kristallstruktur und
 Schwingungsspektren von Ba (O (H,D)) * 2((H,D)2 O) (X= Cl, Br)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              928
_journal_page_last               935
_journal_volume                  44
_journal_year                    1989
_chemical_formula_sum            'Ba Cl H5 O3'
_chemical_name_systematic        'Ba (O H) Cl (H2 O)2'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5333
_cell_length_b                   4.5333
_cell_length_c                   11.583
_cell_volume                     238.040
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Lutz_ZNBSEN_1989_1965.cif
_cod_data_source_block           H5Ba1Cl1O3
_cod_original_cell_volume        238.04
_cod_original_formula_sum        'H5 Ba1 Cl1 O3'
_cod_database_code               7222996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
x+1/2,-y,-z
y+1/2,x+1/2,-z
-x,y+1/2,-z
-y,-x,-z
-x,-y,-z
y-1/2,-x,-z
x-1/2,y-1/2,-z
-y,x-1/2,-z
-x-1/2,y,z
-y-1/2,-x-1/2,z
x,-y-1/2,z
y,x,z
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
O2 O-2 0.75 0.75 0.428 1 0.0
O1 O-2 0.75 0.25 0.319 1 0.0
Cl1 Cl-1 0.75 0.75 0.0933 1 0.0
Ba1 Ba+2 0.25 0.25 0.1792 1 0.0
