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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/46/4124632.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_4124632
loop_
_publ_author_name
'Coursen, D.L.'
'Hoard, J.L.'
_publ_section_title
;
 The Structure of B-Trichloroborazole
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1742
_journal_page_last               1750
_journal_volume                  74
_journal_year                    1952
_chemical_formula_sum            'B3 Cl3 H3 N3'
_chemical_name_systematic        'B3 Cl3 (N H)3'
_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                   14
_cell_length_b                   13.54
_cell_length_c                   3.95
_cell_volume                     748.762
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Coursen_JACSAT_1952_1440.cif
_cod_data_source_block           H3B3Cl3N3
_cod_original_formula_sum        'H3 B3 Cl3 N3'
_cod_database_code               4124632
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
N2 N-3 0.9885 0.16 0.4655 1 0.0
Cl2 Cl-1 0.1335 0.047 0.198 1 0.0
N1 N-3 0.1225 0.25 0.22 1 0.0
B1 B+3 0.9415 0.25 0.5515 1 0.0
B2 B+3 0.078 0.1595 0.3065 1 0.0
Cl1 Cl-1 0.832 0.25 0.7565 1 0.0
