#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:48:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201957 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016171.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_2016171
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         B
_chemical_formula_structural     B
_chemical_formula_sum            B
_chemical_formula_weight         10.81
_chemical_name_common            'beta-rhombohedral boron'
_chemical_name_systematic        ' boron'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                65.351(3)
_cell_angle_beta                 65.3509
_cell_angle_gamma                65.3509
_cell_formula_units_Z            105
_cell_length_a                   10.1398(3)
_cell_length_b                   10.1398
_cell_length_c                   10.1398
_cell_measurement_temperature    297
_cell_volume                     823.05(3)
_computing_cell_refinement       'program (reference)?'
_computing_data_collection       'program (reference)?'
_computing_data_reduction        'program (reference)?'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  GSAS
_computing_structure_solution    'program (reference)?'
_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    2.29
_exptl_crystal_F_000             520
_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_4
_cod_original_cell_volume        823.0498
_cod_original_sg_symbol_Hall     '-P 3 2'
_cod_original_sg_symbol_H-M      'R -3 m r'
_cod_database_code               2016171
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +y,+x,+z
5 +z,+y,+x
6 +x,+z,+y
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -y,-x,-z
-5 -z,-y,-x
-6 -x,-z,-y
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 0.0025 0.0025 0.168 0.025 Uiso 1.0
B B2 0.1008 0.1008 0.8374 0.025 Uiso 1.0
B B3 0.9933 0.9933 0.6698 0.025 Uiso 1.0
B B4 0.1032 0.1032 0.4921 0.025 Uiso 1.0
B B5 0.17777 0.3473 0.0033 0.025 Uiso 1.0
B B6 0.1673 0.5521 0.8921 0.025 Uiso 1.0
B B7 0.1983 0.1983 0.6874 0.025 Uiso 1.0
B B8 0.3765 0.6826 0.2024 0.025 Uiso 1.0
B B9 0.3622 0.5811 0.0976 0.025 Uiso 1.0
B B10 0.1991 0.1991 0.5061 0.025 Uiso 1.0
B B11 0.3873 0.3873 0.569 0.025 Uiso 1.0
B B12 0.4895 0.4895 0.2178 0.025 Uiso 1.0
B B13 0.3843 0.3843 0.2131 0.025 Uiso 1.0
B B14 0.3848 0.3848 0.3848 0.025 Uiso 1.0
B B15 0.5 0.5 0.5 0.025 Uiso 1.0
loop_
_atom_type_symbol
B
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21535653
