#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008129.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_1008129
_chemical_name_systematic          'Tetradeuterioammonium bromide - III'
_chemical_formula_structural       'N D4 Br'
_chemical_formula_sum            'Br D4 N'
_[local]_cod_chemical_formula_sum_orig 'D4 Br N'
_publ_section_title
;
Neutron Diffraction Determination of the Crystal Structure of Ammonium
Bromide in Four Phases
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m S'
loop_
_publ_author_name
  'Levy, H A'
  'Peterson, S W'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    75
_journal_year                      1953
_journal_page_first                1536
_journal_page_last                 1542
_cell_length_a                     5.826
_cell_length_b                     5.826
_cell_length_c                     4.136
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       140.4
_cell_formula_units_Z              2
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '-x,y,z'
  'x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  '1/2+y,1/2-x,z'
  'y,x,-z'
  '-y,-x,-z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Br1-  -1.000
  D1+    1.000
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
  N1    N3-    2 a 0. 0. 0. 1.  0 d
  Br1   Br1-   2 c 0. 0.5 0.47 1.  0 d
  D1    D1+    8 i 0. 0.147 0.147 1.  0 d
_cod_database_code 1008129