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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011129.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_1011129
loop_
_publ_author_name
'Bartlett, G'
'Langmuir, I'
_publ_section_title
;
The crystal structure of the ammonium halides above and below the
transition temperature
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              84
_journal_page_last               91
_journal_paper_doi               10.1021/ja01434a010
_journal_volume                  43
_journal_year                    1921
_chemical_compound_source        'ammoniac - synthetic'
_chemical_formula_structural     '(N H4) Cl'
_chemical_formula_sum            'Cl H4 N'
_chemical_name_mineral           Salammoniac
_chemical_name_systematic        'Ammonium chloride - $-alpha'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.868
_cell_length_b                   3.868
_cell_length_c                   3.868
_cell_volume                     57.9
_exptl_crystal_density_meas      1.52
_[local]_cod_chemical_formula_sum_orig 'H4 Cl N'
_cod_database_code               1011129
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
-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_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. 4 d
Cl1 Cl1- 1 b 0.5 0.5 0.5 1. 0 d
H1 H1+ 6 e -1. -1. -1. 0.667 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cl1- -1.000
H1+ 1.000