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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011133.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_1011133
loop_
_publ_author_name
'Hendricks, S B'
'Posnjak, E'
'Kracek, F C'
_publ_section_title
;
Molecular rotation in the solid state. The variation of the crystal
structure of ammonium nitrate with temperature
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2766
_journal_page_last               2786
_journal_paper_doi               10.1021/ja01346a020
_journal_volume                  54
_journal_year                    1932
_chemical_formula_structural     '(N H4) (N O3)'
_chemical_formula_sum            'H4 N2 O3'
_chemical_name_systematic        'Ammonium nitrate(V) - IV'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.75
_cell_length_b                   5.45
_cell_length_c                   4.96
_cell_volume                     155.4
_exptl_crystal_density_meas      1.72
_cod_original_sg_symbol_H-M      'P m m n S'
_cod_database_code               1011133
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- 2 b 0. 0.5 0.57 1. 4 d
N2 N5+ 2 a 0. 0. 0.03 1. 0 d
O1 O2- 2 a 0. 0. 0.28 1. 0 d
O2 O2- 4 f 0.19 0. -0.095 1. 0 d
H1 H1+ 8 g -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
N5+ 5.000
O2- -2.000
H1+ 1.000