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#$Date: 2025-08-21 01:40:30 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/14/4331445.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_4331445
loop_
_publ_author_name
'Ring, M.A.'
'Koski, W.S.'
'Donnay, J.D.H.'
_publ_section_title
;
 The Crystal Structure of Boron Triiodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              109
_journal_page_last               111
_journal_paper_doi               10.1021/ic50001a021
_journal_volume                  1
_journal_year                    1962
_chemical_formula_sum            'B I3'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7
_cell_length_b                   7
_cell_length_c                   7.46
_cell_volume                     316.567
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            boron0-1_295.cif
_cod_data_source_block           B1I3
_cod_original_cell_volume        316.5669
_cod_original_formula_sum        'B1 I3'
_cod_database_code               4331445
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-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
I1 I-1 0.03 0.37 0.25 1 0.0
B1 B+3 0.3333 0.6667 0.25 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 83546
