#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9013116
loop_
_publ_author_name
'Powell, B. M.'
'Heal, K. M.'
'Torrie, B. H.'
_publ_section_title
;The temperature dependence of the crystal structures of the solid halogens,
 bromine and chlorine Locality: synthetic Sample: at T = 5 K
;
_journal_name_full               'Molecular Physics'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1080/00268978400102741
_journal_volume                  53
_journal_year                    1984
_chemical_formula_sum            Br2
_chemical_name_common            Bromine
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.5672
_cell_length_b                   4.4678
_cell_length_c                   8.6938
_cell_formula_units_Z            4
_cell_volume                     255.084
_diffrn_ambient_temperature      5
_exptl_crystal_density_diffrn    4.161
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9013116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br 0.00520 -0.00210 0.01030 0.00000 0.00000 0.00020
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br 0.00000 0.13900 0.11140 0.00469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22817
_database_code_amcsd 0014654
