#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010096.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_1010096
_chemical_name_systematic          'Bromine'
_chemical_formula_structural       'Br'
_chemical_formula_sum              'Br'
_publ_section_title                'The Structure of Crystalline Bromine'
loop_
_publ_author_name
  'Vonnegut, B'
  'Warren, B E'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    58
_journal_year                      1936
_journal_page_first                2459
_journal_page_last                 2461
_cell_length_a                     16.67
_cell_length_b                     4.48
_cell_length_c                     8.72
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       651.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Br0    0.000
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Br1   Br0    8 f 0. 0.135 0.11 1.  0 d
_cod_database_code 1010096
_journal_paper_doi 10.1021/ja01303a030