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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101328.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_2101328
loop_
_publ_author_name
'Iversen, B. B.'
'Larsen, F. K.'
'Souhassou, M.'
'Takata, M.'
_publ_section_title
;
 Experimental evidence for the existence of non-nuclear maxima in the
 electron-density distribution of metallic beryllium. A comparative
 study of the maximum entropy method and the multipole refinement
 method
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              580
_journal_page_last               591
_journal_paper_doi               10.1107/S0108768194010360
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'B17 Be N2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.2853(3)
_cell_length_b                   2.2853(3)
_cell_length_c                   3.5842(2)
_cell_volume                     16.211(3)
_cod_data_source_file            ab0327.cif
_cod_data_source_block           ab0327a
_cod_original_formula_sum        'Be N2 B17'
_cod_database_code               2101328
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Be 0.3333 0.6667 0.25
N1 0.6667 0.3333 0.25
N2 0.0 0.0 0.0
B1 0.507 1.013 0.25
B2 0.3333 0.6667 0.054
B3 0.093 0.046 0.042
B4 0.144 0.288 0.110
