#------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010441.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_1010441
loop_
_publ_author_name
'Mooney, R. C. L.'
_publ_section_title
;
 The crystal structure of Ammonium Chlorobromoiodide and the
 Configuration of the Chlorobromoiodide Group
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift für Kristallographie - Crystalline Materials
;
_journal_page_first              324
_journal_page_last               333
_journal_paper_doi               10.1524/zkri.1938.98.1.324
_journal_volume                  98
_journal_year                    1938
_chemical_formula_structural     'N H4 Br Cl I'
_chemical_formula_sum            'Br Cl H4 I N'
_chemical_name_systematic        'Ammonium bromochloroiodate(I)'
_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                   6.13
_cell_length_b                   8.5
_cell_length_c                   9.94
_cell_volume                     517.9
_database_code_amcsd             0017362
_exptl_crystal_density_diffrn    3.287
_cod_original_formula_sum        'H4 Br Cl I N'
_cod_database_code               1010441
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
N1 N3- 4 c 0.25 0.047 0.372 1. 4 d
Cl1 Cl1- 4 c 0.25 0.381 0.191 1. 0 d
Br1 Br1- 4 c 0.25 0.747 0.569 1. 0 d
I1 I1+ 4 c 0.25 0.561 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cl1- -1.000
Br1- -1.000
I1+ 1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017362
