#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/16/4031609.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_4031609
loop_
_publ_author_name
'Cockcroft, J.K.'
'Simon, A.'
'Borrmann, H.'
'Obermeyer, A.'
_publ_section_title
;
 The crystal structures of the low-temperature modifications of deuterium
 iodide - a neutron study
;
_journal_name_full
'European Journal of Solid State Inorganic Chemistry'
_journal_page_first              471
_journal_page_last               481
_journal_volume                  25
_journal_year                    1988
_chemical_formula_sum            'D I'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 85.435
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.8435
_cell_length_b                   11.8832
_cell_length_c                   8.8303
_cell_volume                     925.024
_citation_journal_id_ASTM        EJSCE5
_cod_data_source_file            Cockcroft_EJSCE5_1988_1948.cif
_cod_data_source_block           D1I1
_cod_original_cell_volume        925.0243
_cod_original_formula_sum        'D1 I1'
_cod_database_code               4031609
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
D2 D+1 0.5965 0.33 -0.0979 1 0.0
D1 D+1 0.1808 0.0986 0.339 1 0.0
I2 I-1 0.4997 0.2337 -0.0055 1 0.0
I1 I-1 0.2779 0.0017 0.2477 1 0.0
