#------------------------------------------------------------------------------
#$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100060.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_global
_chemical_name_systematic
;
Lithium Aluminium Boron Oxide (3/1/2/6)
;
_chemical_formula_structural       'Li3 Al B2 O6'
_chemical_formula_sum              'Al B2 Li3 O6'
_publ_section_title
;
Synthesis,structure, and thermal stability of Li~3~AlB~2~O~6~
;
loop_
_publ_author_name
  'He, M'
  'Chen, X'
  'Gramlich, V'
  'Baerlocher, Ch'
  'Zhou, T'
  'Hu, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_volume                    163
_journal_year                      2002
_journal_page_first                369
_journal_page_last                 376
_cell_length_a                      4.876(8)
_cell_length_b                      6.191(16)
_cell_length_c                      7.910(20)
_cell_angle_alpha                  74.46(18)
_cell_angle_beta                   89.44(17)
_cell_angle_gamma                  89.52(18)
_cell_volume                       230.0(9)
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             Triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+  3.000
  B3+   3.000
  Li1+  1.000
  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
  Al    Al3+   2 a   0.1506(5)  0.5504(4)  -0.7279(3)  1.  0 d
  B1    B3+    2 a  -0.161(2)   0.822(1)   -0.569(1)   1.  0 d
  B2    B3+    2 a   0.667(2)   0.672(1)   -0.910(1)   1.  0 d
  O1    O2-    2 a   0.1131(8)  0.7567(7)  -0.6043(5)  1.  0 d
  O2    O2-    2 a  -0.2896(7)  0.9963(6)  -0.6838(5)  1.  0 d
  O3    O2-    2 a  -0.2766(7)  0.6988(6)  -0.4084(5)  1.  0 d
  O4    O2-    2 a   0.3818(8)  0.6669(6)  -0.8933(5)  1.  0 d
  O5    O2-    2 a   0.8141(8)  0.5089(7)  -0.7856(5)  1.  0 d
  O6    O2-    2 a   0.7881(8)  0.8401(6)  -0.0350(5)  1.  0 d
  Li1   Li1+   2 a  -0.347(2)   0.264(2)   -0.597(2)   1.  0 d
  Li2   Li1+   2 a  -0.167(2)   0.117(2)   -0.932(1)   1.  0 d
  Li3   Li1+   2 a   0.680(2)   0.954(2)   -0.255(2)   1.  0 d
_refine_ls_R_factor_all            0.07