#------------------------------------------------------------------------------
#$Date: 2024-06-05 17:01:20 +0300 (Wed, 05 Jun 2024) $
#$Revision: 292204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017507.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_9017507
loop_
_publ_author_name
'Slack, G. A.'
'Hejna, C. I.'
'Garbauskas, M. F.'
'Kasper, J. S.'
_publ_section_title
;
 The crystal structure and density of beta-rhombohedral boron
 Note: beta-phase
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              52
_journal_page_last               63
_journal_volume                  76
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            B
_chemical_name_mineral           Boron
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.932
_cell_length_b                   10.932
_cell_length_c                   23.819
_cell_formula_units_Z            324
_cell_volume                     2465.207
_database_code_amcsd             0020598
_exptl_crystal_density_diffrn    2.335
_cod_data_source_file            inputs/fixed/downloads/16/16862.cif
_cod_data_source_block           16862
_cod_depositor_comments
;

2024-06-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            B35.62
_cod_original_formula_units_Z            9
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9017507
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
B1 0.17300 0.17410 0.17670 1.00000 0.00600
B2 0.31910 0.29570 0.12940 1.00000 0.00600
B3 0.26140 0.21750 0.41970 1.00000 0.00600
B4 0.23490 0.25160 0.34690 1.00000 0.00600
B5 0.05450 0.10900 0.94370 1.00000 0.00500
B6 0.08650 0.17300 0.01320 1.00000 0.00500
B7 0.10980 0.21960 0.88600 1.00000 0.00500
B8 0.17050 0.34100 0.02800 1.00000 0.00500
B9 0.12870 0.25740 0.76660 1.00000 0.00500
B10 0.10200 0.20400 0.69850 1.00000 0.00500
B11 0.05640 0.11280 0.32660 1.00000 0.00500
B12 0.08970 0.17940 0.39900 1.00000 0.00500
B13 0.05790 0.11580 0.55380 0.74500 0.01100
B14 0.00000 0.00000 0.38550 1.00000 0.00500
B15 0.00000 0.00000 0.50000 1.00000 0.01400
B16 0.05460 0.10920 0.11760 0.27200 0.00900
B17 0.08330 0.16660 0.47600 0.08500 0.04300
B18 0.14400 0.28800 0.52390 0.06600 0.00600
B19 0.18050 0.36100 0.53470 0.06800 0.00600
B20 0.20670 0.22800 0.07110 0.03700 0.01100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020598
