#------------------------------------------------------------------------------
#$Date: 2015-09-08 15:59:21 +0300 (Tue, 08 Sep 2015) $
#$Revision: 292 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/01/20000187.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_20000187
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             '9/9/2011  14:10:38'
_audit_creation_method           'generated by qe2cif_single_file.py'
_cell_angle_alpha                86.6570708109
_cell_angle_beta                 81.8483894749
_cell_angle_gamma                80.2725391550
_cell_formula_units_Z            4
_cell_length_a                   2.6089975573
_cell_length_b                   4.0245640551
_cell_length_c                   4.9205230326
_cell_volume                     50.377
_cod_data_source_file            B4N4-SG.cif
_cod_data_source_block           STRUCTURE_II
_tcod_database_code              20000187
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 0.8122299000 0.1781013440 0.2829991790
B B 0.5342302310 0.7513414060 0.0015448860
B B 0.4794169970 0.7062249710 0.4965035910
B B 0.0883770860 0.2605662780 0.7540683240
N N 0.6288557440 0.5429872830 0.2535220220
N N 0.5617741000 0.5092917060 0.7577632060
N N 0.0002149220 0.0000551810 0.0000728520
N N 0.2593210190 0.0682218300 0.4772859400
