#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:08:31 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011170.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_9011170
loop_
_publ_author_name
'Callmer, B.'
_publ_section_title
;
 An accurate refinement of the beta-rhombohedral boron structure
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1951
_journal_page_last               1954
_journal_paper_doi               10.1107/S0567740877007389
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            B
_chemical_name_common            Boron
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_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                   10.9251
_cell_length_b                   10.9251
_cell_length_c                   23.8143
_cell_volume                     2461.610
_exptl_crystal_density_diffrn    2.295
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9011170
loop_
_symmetry_equiv_pos_as_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 0.17302 0.17400 0.17661 1.00000 0.00618
B2 0.31887 0.29536 0.12935 1.00000 0.00514
B3 0.26165 0.21766 0.41974 1.00000 0.00570
B4 0.23496 0.25151 0.34689 1.00000 0.00532
B5 0.05436 0.10872 0.94389 1.00000 0.00496
B6 0.08640 0.17280 0.01309 1.00000 0.00503
B7 0.10981 0.21961 0.88617 1.00000 0.00494
B8 0.17017 0.34034 0.02778 1.00000 0.00564
B9 0.12873 0.25746 0.76625 1.00000 0.00503
B10 0.10211 0.20421 0.69851 1.00000 0.00476
B11 0.05652 0.11303 0.32659 1.00000 0.00500
B12 0.08962 0.17924 0.39902 1.00000 0.00531
B13 0.05784 0.11568 0.55385 0.73400 0.01051
B14 0.00000 0.00000 0.38535 1.00000 0.00483
B15 0.00000 0.00000 0.50000 1.00000 0.01292
B16 0.05574 0.11147 0.11727 0.24800 0.00418