#------------------------------------------------------------------------------
#$Date: 2015-09-08 15:59:21 +0300 (Tue, 08 Sep 2015) $
#$Revision: 292 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/01/20000186.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_20000186
loop_
_publ_author_name
'Germaneau, Eric'
'Su, Gang'
'Zheng, Qing-Rong'
_publ_section_title
;
 New boron nitride structures B4N4: a first-principles random searching
 application.
;
_journal_issue                   12
_journal_name_full
'Journal of physics. Condensed matter : an Institute of Physics journal'
_journal_page_first              125504
_journal_paper_doi               10.1088/0953-8984/25/12/125504
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'B N'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             '10/9/2011  12:00:04'
_audit_creation_method           'generated by qe2cif_single_file.py'
_cell_angle_alpha                85.15700
_cell_angle_beta                 71.72100
_cell_angle_gamma                74.40100
_cell_formula_units_Z            4
_cell_length_a                   3.12930
_cell_length_b                   4.33820
_cell_length_c                   4.98670
_cell_volume                     61.913
_cod_data_source_file            B4N4-SG.cif
_cod_data_source_block           STRUCTURE_I
_tcod_database_code              20000186
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B B 0.38750 0.99209 0.48333
B B 0.38580 0.50001 0.22864
B B 0.25642 0.49208 0.74533
B B 0 0 0
N N 0.20050 0.17049 0.74543
N N 0.59856 0.15185 0.22425
N N 0.33178 0.67048 0.48321
N N 0.20829 0.65183 0.00444
