#------------------------------------------------------------------------------
#$Date: 2025-08-18 13:29:48 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301772 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010243.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_1010243
loop_
_publ_author_name
'Mooney, R C L'
_publ_section_title
;
The Configuration of the Triiodide Group in Ammonium Triiodide Crystals.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              143
_journal_page_last               150
_journal_volume                  90
_journal_year                    1935
_chemical_formula_structural     'N H4 I3'
_chemical_formula_sum            'H4 I3 N'
_chemical_name_systematic        'Ammonium trio-triiodide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64(3)
_cell_length_b                   9.66(5)
_cell_length_c                   10.82(5)
_cell_volume                     694.0
_exptl_crystal_density_meas      3.75
_cod_database_code               1010243
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+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
I1 I0- 4 c 0.25 0.35 0.153 1. 0 d
I2 I0- 4 c 0.25 0.544 0.381 1. 0 d
I3 I0- 4 c 0.25 0.736 0.575 1. 0 d
N1 N3- 4 c 0.25 0.461 0.831 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I0- -0.333
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 22991060