#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100067
_chemical_name_systematic
;
Strontium Boron Oxide (3/2/6)
;
_chemical_formula_structural       'Sr B2 O6'
_chemical_formula_sum              'B2 O6 Sr'
_publ_section_title
;
Phase relations in the ternary system SrO-TiO~2~-B~2~O~3~
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
loop_
_publ_author_name
  'Wei, Z'
  'Chen, X'
  'Wang, F'
  'Li, W'
  'He, M'
  'Zhang, Y'
_journal_name_full                 'Journal of Alloys Compounds'
_journal_volume                    327
_journal_year                      2001
_journal_page_first                10
_journal_page_last                 13
_cell_length_a                      9.0429(1)
_cell_length_b                      9.0429(1)
_cell_length_c                      12.5664(1)
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        889.834(30)
_cell_formula_units_Z              6
_symmetry_cell_setting             Hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2-z'
  'x-y,-y,1/2-z'
  '-x,-x+y,1/2-z'
  '-x,-y,-z'
  'y,-x+y,-z'
  'x-y,x,-z'
  '-y,-x,1/2+z'
  '-x+y,y,1/2+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+y,1/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '2/3+y,1/3+x,5/6-z'
  '2/3+x-y,1/3-y,5/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '2/3-x,1/3-y,1/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '2/3-y,1/3-x,5/6+z'
  '2/3-x+y,1/3+y,5/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+y,2/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '1/3+y,2/3+x,1/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '1/3-x,2/3-y,2/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '1/3-y,2/3-x,1/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '1/3+x,2/3+x-y,1/6+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  B3+    3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Sr     Sr2+   18  e   0.3551(1)    0              0.25             1.      0 d
  B      B3+    12  c   0            0              0.1146(10)       1.      0 d
  O      O2-    36  f   0.1588(5)    0.0107(7)      0.1148(3)        1.      0 d
_refine_ls_R_factor_all           0.05

_cod_database_code 1100067