#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/03/1010390.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_1010390
loop_
_publ_author_name
'Rogers, M T'
'Helmholz, L'
_publ_section_title
;
A Redetermination of the Parameters in Ammonium Bifluoride
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1021/ja01863a057
_journal_volume                  62
_journal_year                    1940
_chemical_formula_structural     'N H4 H F2'
_chemical_formula_sum            'F2 H5 N'
_chemical_name_systematic        'Ammonium hydrogen fluoride'
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.426(20)
_cell_length_b                   8.18(2)
_cell_length_c                   3.69(5)
_cell_volume                     254.3
_cod_original_formula_sum        'H5 F2 N'
_cod_database_code               1010390
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_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 0.460(5) 1. 4 d
F1 F1- 4 e 0.137(2) 0. 0. 1. 0 d
F2 F1- 4 h 0. 0.371(2) 0.869(3) 1. 0 d
H1 H1+ 2 a 0. 0. 0. 1. 0 d
H2 H1+ 2 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
F1- -1.000
H1+ 1.000
