#------------------------------------------------------------------------------
#$Date: 2024-08-08 09:42:31 +0200 (Thu 08 de Aug de 2024) $
#$Revision: 294052 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9013411
loop_
_publ_author_name
'Oganov, A. R.'
'Chen, J.'
'Gatti, C.'
'Ma, Yanzhang'
'Ma, Yanming'
'Glass, C. W.'
'Liu, Z.'
'Yu, T.'
'Kurakevych, O. O.'
'Solozhenko, V. L.'
_publ_section_title
;
 Ionic high-pressure form of elemental boron
 Note: theoretical calculation
;
_journal_name_full               Nature
_journal_page_first              863
_journal_page_last               867
_journal_paper_doi               10.1038/nature07736
_journal_volume                  457
_journal_year                    2009
_chemical_formula_sum            B
_chemical_name_common            Boron
_chemical_name_mineral           Boron
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   5.054
_cell_length_b                   5.620
_cell_length_c                   6.987
_cell_volume                     198.455
_database_code_amcsd             0014681
_exptl_crystal_density_diffrn    2.533
_cod_struct_determination_method theoretical
_cod_database_code               9013411
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 0.17020 0.52060 0.00000
B2 0.16060 0.28100 0.37430
B3 0.34720 0.09240 0.20930
B4 0.35200 0.27110 0.00000
B5 0.16440 0.00800 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014681
