#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001100.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_1001100
_chemical_name_systematic          'Lithium titanium oxide (1/2/4)'
_chemical_formula_structural       'Li Ti2 O4'
_chemical_formula_sum              'Li O4 Ti2'
_publ_section_title
;
Mise en evidence et etude cristallographique d'une nouvelle solution
solide de type spinelle Li~1+x~ Ti~2-x~ O~4~  0<X<0,33~3~
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m S'
loop_
_publ_author_name
  'Deschanvres, A'
  'Raveau, B'
  'Sekkal, Z'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    6
_journal_year                      1971
_journal_page_first                699
_journal_page_last                 704
_cell_length_a                     8.391
_cell_length_b                     8.391
_cell_length_c                     8.391
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       590.8
_cell_formula_units_Z              8
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '1/4-x,1/4-y,1/4-z'
  '1/4-y,1/4-z,1/4-x'
  '1/4-z,1/4-x,1/4-y'
  '1/4-x,1/4-z,1/4-y'
  '1/4-y,1/4-x,1/4-z'
  '1/4-z,1/4-y,1/4-x'
  '1/4-x,1/4+y,1/4+z'
  '1/4-y,1/4+z,1/4+x'
  '1/4-z,1/4+x,1/4+y'
  '1/4-x,1/4+z,1/4+y'
  '1/4-y,1/4+x,1/4+z'
  '1/4-z,1/4+y,1/4+x'
  '1/4+x,1/4-y,1/4+z'
  '1/4+y,1/4-z,1/4+x'
  '1/4+z,1/4-x,1/4+y'
  '1/4+x,1/4-z,1/4+y'
  '1/4+y,1/4-x,1/4+z'
  '1/4+z,1/4-y,1/4+x'
  '1/4+x,1/4+y,1/4-z'
  '1/4+y,1/4+z,1/4-x'
  '1/4+z,1/4+x,1/4-y'
  '1/4+x,1/4+z,1/4-y'
  '1/4+y,1/4+x,1/4-z'
  '1/4+z,1/4+y,1/4-x'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  '1/4-x,3/4-y,3/4-z'
  '3/4-x,1/4-y,3/4-z'
  '3/4-x,3/4-y,1/4-z'
  '1/4-y,3/4-z,3/4-x'
  '3/4-y,1/4-z,3/4-x'
  '3/4-y,3/4-z,1/4-x'
  '1/4-z,3/4-x,3/4-y'
  '3/4-z,1/4-x,3/4-y'
  '3/4-z,3/4-x,1/4-y'
  '1/4-x,3/4-z,3/4-y'
  '3/4-x,1/4-z,3/4-y'
  '3/4-x,3/4-z,1/4-y'
  '1/4-y,3/4-x,3/4-z'
  '3/4-y,1/4-x,3/4-z'
  '3/4-y,3/4-x,1/4-z'
  '1/4-z,3/4-y,3/4-x'
  '3/4-z,1/4-y,3/4-x'
  '3/4-z,3/4-y,1/4-x'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '1/4-y,3/4+z,3/4+x'
  '3/4-y,1/4+z,3/4+x'
  '3/4-y,3/4+z,1/4+x'
  '1/4-z,3/4+x,3/4+y'
  '3/4-z,1/4+x,3/4+y'
  '3/4-z,3/4+x,1/4+y'
  '1/4-x,3/4+z,3/4+y'
  '3/4-x,1/4+z,3/4+y'
  '3/4-x,3/4+z,1/4+y'
  '1/4-y,3/4+x,3/4+z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,3/4+x,1/4+z'
  '1/4-z,3/4+y,3/4+x'
  '3/4-z,1/4+y,3/4+x'
  '3/4-z,3/4+y,1/4+x'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
  '1/4+y,3/4-z,3/4+x'
  '3/4+y,1/4-z,3/4+x'
  '3/4+y,3/4-z,1/4+x'
  '1/4+z,3/4-x,3/4+y'
  '3/4+z,1/4-x,3/4+y'
  '3/4+z,3/4-x,1/4+y'
  '1/4+x,3/4-z,3/4+y'
  '3/4+x,1/4-z,3/4+y'
  '3/4+x,3/4-z,1/4+y'
  '1/4+y,3/4-x,3/4+z'
  '3/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/4+z,3/4-y,3/4+x'
  '3/4+z,1/4-y,3/4+x'
  '3/4+z,3/4-y,1/4+x'
  '1/4+x,3/4+y,3/4-z'
  '3/4+x,1/4+y,3/4-z'
  '3/4+x,3/4+y,1/4-z'
  '1/4+y,3/4+z,3/4-x'
  '3/4+y,1/4+z,3/4-x'
  '3/4+y,3/4+z,1/4-x'
  '1/4+z,3/4+x,3/4-y'
  '3/4+z,1/4+x,3/4-y'
  '3/4+z,3/4+x,1/4-y'
  '1/4+x,3/4+z,3/4-y'
  '3/4+x,1/4+z,3/4-y'
  '3/4+x,3/4+z,1/4-y'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
  '3/4+y,3/4+x,1/4-z'
  '1/4+z,3/4+y,3/4-x'
  '3/4+z,1/4+y,3/4-x'
  '3/4+z,3/4+y,1/4-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Ti4+   3.500
  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
  Li1   Li1+   8 a 0. 0. 0. 1.  0 d
  Ti1   Ti4+  16 d 0.625 0.625 0.625 1.  0 d
  O1    O2-   32 e 0.39 0.39 0.39 1.  0 d