#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008127.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_1008127
_chemical_name_systematic          'Tetradeuterioammonium bromide - IV'
_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
;
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                     4.
_cell_length_b                     4.
_cell_length_c                     4.
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       64.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -4 3 m'
_symmetry_Int_Tables_number        215
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
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-    1 a 0. 0. 0. 1.  0 d
  Br1   Br1-   1 b 0.5 0.5 0.5 1.  0 d
  D1    D1+    4 e 0.148 0.148 0.148 1.  0 d
_cod_database_code 1008127
_journal_paper_doi 10.1021/ja01103a006