#------------------------------------------------------------------------------
#$Date: 2021-06-03 10:10:13 +0200 (jue 03 de jun de 2021) $
#$Revision: 265709 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/31/1563114.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_1563114
loop_
_publ_author_name
'Hull, Stephen'
'Norberg, Stefan T.'
'Ahmed, Istaq'
'Eriksson, Sten G.'
'Mohn, Chris E.'
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Ba Br2'
_chemical_formula_sum            'Ba Br2'
_chemical_name_systematic        'Barium bromide'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.2756(1)
_cell_length_b                   4.9599(1)
_cell_length_c                   9.9264(2)
_cell_volume                     407.440(13)
_refine_ls_R_factor_all          0.0178
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           BaBr2
_cod_original_cell_volume        407.40(1)
_cod_database_code               1563114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
3 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2+z
5 -x,1/2+y,-z
6 x,1/2-y,z
7 1/2-x,-y,1/2+z
8 1/2+x,y,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_B_iso_or_equiv
_atom_site_occupancy
Ba1 Ba 4 c 0.2491(3) 0.25 0.1179(2) 0.0151(4) 1.
Br1 Br 4 c 0.1431(2) 0.25 0.4299(2) 0.0171(4) 1.
Br2 Br 4 c 0.0287(2) 0.25 0.8293(2) 0.0234(4) 1.
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2.
Br -1.
