#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/11/1511187.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_1511187
loop_
_publ_author_name
'Krossing, I.'
'Santiso-Quinones, G.'
_publ_section_title
;
 Reference values for the B - X bond lengths of B I3 and B Br3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              704
_journal_page_last               707
_journal_volume                  634
_journal_year                    2008
_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                   6.9966
_cell_length_b                   6.9966
_cell_length_c                   7.2615
_cell_volume                     307.844
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron0-1_293.cif
_cod_data_source_block           B1I3
_cod_original_cell_volume        307.8443
_cod_original_formula_sum        'B1 I3'
_cod_database_code               1511187
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
B1 B+3 0.6667 0.3333 0.25 1 0.0
I1 I-1 0.35498 0.31673 0.25 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 83546
