#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008839.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_1008839
_chemical_name_systematic          'Gallium lithium titanium oxide'
_chemical_formula_structural       'Ga Li Ti O4'
_chemical_formula_sum              'Ga Li O4 Ti'
_publ_section_title
;
Structure de Li Ga Ti O4, nouveau type d'ordre dans les spinelles
;
loop_
_publ_author_name
  'Bertaut, E F'
  'Patrat, G'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    88
_journal_year                      1965
_journal_page_first                586
_journal_page_last                 589
_cell_length_a                     5.862
_cell_length_b                     17.586
_cell_length_c                     8.29
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       854.6
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-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,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  Ti4+   4.000
  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
  Ga1   Ga3+   8 h 0. 0.167 0.5 0.25  0 d
  Ga2   Ga3+   8 g 0.25 0.083 0.25 0.25  0 d
  Ga3   Ga3+   8 h 0. 0.083 0.875 1.  0 d
  Ti1   Ti4+   8 h 0. 0.167 0.5 0.75  0 d
  Ti2   Ti4+   8 g 0.25 0.083 0.25 0.75  0 d
  Li1   Li1+   4 b 0. 0. 0.5 1.  0 d
  Li2   Li1+   4 d 0.25 0.25 0.75 1.  0 d
  Li3   Li1+   4 d 0.75 0.25 0.75 1.  0 d
  O1    O2-   16 j 0.24 0.4 0. 1.  0 d
  O2    O2-    8 h 0. 0. 0.25 1.  0 d
  O3    O2-    8 h 0. 0.167 0.25 1.  0 d
  O4    O2-    8 h 0. 0.167 0.75 1.  0 d
  O5    O2-    8 i 0.25 0.25 0. 1.  0 d