#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:35:14 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301801 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/02/02/2020268.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_2020268
loop_
_publ_author_name
'Kellersohn, T.'
'Lutz, H.D.'
'Beckenkamp, K.'
'Jansen, E.'
_publ_section_title
;
 Structure determination of Ba(OD)Br.(D2O)2 by neutron powder diffraction
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              483
_journal_page_last               486
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Ba Br D5 O3'
_chemical_name_systematic        'Ba (O D) Br (D2 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                   4.5567
_cell_length_b                   4.5567
_cell_length_c                   11.718
_cell_volume                     243.307
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Kellersohn_ACSCEE_1991_1587.cif
_cod_data_source_block           D5Ba1Br1O3
_cod_original_cell_volume        243.3069
_cod_original_formula_sum        'D5 Ba1 Br1 O3'
_cod_database_code               2020268
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
O1 O-2 0.75 0.25 0.3238 1 0.0
Ba1 Ba+2 0.25 0.25 0.1895 1 0.0
D2 D+1 0.75 0.75 0.5127 1 0.0
Br1 Br-1 0.75 0.75 0.0947 1 0.0
D1 D+1 0.75 0.4271 0.3733 1 0.0
O2 O-2 0.75 0.75 0.4315 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139062171
