#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010616.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_1010616
_chemical_name_systematic          'Ammonium hydrogen fluoride'
_chemical_formula_structural       'N H4 H F2'
_chemical_formula_sum              'H5 F2 N'
_publ_section_title
;
The crystal structure of ammonium hydrogen fluoride N H~4~ H F~2~
;
_publ_author_name                  'Pauling, L'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    85
_journal_year                      1933
_journal_page_first                380
_journal_page_last                 391
_cell_length_a                     8.33
_cell_length_b                     8.14
_cell_length_c                     3.68
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       249.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m a n'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  H1+    1.000
  F1-   -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-    4 g 0.25 0.25 0.56(1) 1.  4 d
  H1    H1+    4 g -1. -1. -1. 4.  0 dum
  F1    F1-    4 e 0.142(5) 0. 0. 1.  0 d
  F2    F1-    4 h 0.5 0.132(5) 0.135(10) 1.  0 d
  H2    H1+    4 h -1. -1. -1. 1.  0 dum