#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/14/1511463.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_1511463
loop_
_publ_author_name
'Schulz, A.'
'Mayer, P.'
'Piotrowski, H.'
'Klapoetke, T.M.'
'Davidge, K.'
'Aubauer, C.'
_publ_section_title
;
 Crystal structures of the phosphorus-boron adducts n-Pr3 P . B Br3 and I3
 P . B Br3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2373
_journal_page_last               2378
_journal_paper_doi
10.1002/1521-3749(200011)626:11<2373::AID-ZAAC2373>3.0.CO;2-D
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'B Br3 I3 P'
_chemical_name_systematic        '(P I3) (B Br3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7613
_cell_length_b                   11.4271
_cell_length_c                   7.3728
_cell_volume                     1075.136
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron0-1_90.cif
_cod_data_source_block           B1Br3I3P1
_cod_original_formula_sum        'B1 Br3 I3 P1'
_cod_database_code               1511463
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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 0.74053 0.08108 0.088 1 0.0
I2 I-1 0.48703 0.25 0.19463 1 0.0
B1 B+3 0.6019 0.25 -0.2557 1 0.0
P1 P+3 0.63995 0.25 0.0083 1 0.0
Br2 Br-1 0.73912 0.25 -0.38623 1 0.0
Br1 Br-1 0.52092 0.39646 -0.29379 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139040924
