#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016170
loop_
_publ_author_name
'Kurakevych, Oleksandr O.'
'Solozhenko, Vladimir L.'
_publ_section_title
;
 Rhombohedral boron subnitride, B₁₃N₂, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         BN
_chemical_formula_structural     BN
_chemical_formula_sum            'B N'
_chemical_formula_weight         24.82
_chemical_name_common            'hexagonal boron nitride'
_chemical_name_systematic        ' boron nitride'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.49824(8)
_cell_length_b                   2.49824
_cell_length_c                   6.6357(2)
_cell_measurement_temperature    297
_cell_volume                     35.8662(16)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_F_000             24
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_3
_cod_original_cell_volume        35.866(2)
_cod_database_code               2016170
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 y-x,-x,-z
3 -y,x-y,+z
4 +x,+y,-z
5 y-x,-x,+z
6 -y,x-y,-z
7 y-x,+y,+z
8 +x,x-y,-z
9 -y,-x,+z
10 y-x,+y,-z
11 +x,x-y,+z
12 -y,-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
B B1 0.0 0.0 0.5 0.025 Uiso 1.0
B B2 0.3333 0.6667 0.0 0.025 Uiso 1.0
N N3 0.0 0.0 0.0 0.025 Uiso 1.0
N N4 0.3333 0.6667 0.5 0.025 Uiso 1.0
loop_
_atom_type_symbol
B
N
