#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124519.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_4124519
loop_
_publ_author_name
'Wagemaker, M.'
'Kearley, G.J.'
'van Well, A.A.'
'Mutka, H.'
'Mulder, F.M.'
_publ_section_title
;
 Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              840
_journal_page_last               848
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Li0.51 O2 Ti'
_chemical_name_systematic        'Li0.51 Ti O2'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8186
_cell_length_b                   4.0842
_cell_length_c                   9.0656
_cell_volume                     141.386
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Wagemaker_JACSAT_2003_1844.cif
_cod_data_source_block           Li0.51O2Ti1
_cod_original_cell_volume        141.3864
_cod_original_formula_sum        'Li0.51 O2 Ti1'
_cod_database_code               4124519
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 Ti+3 0 0.25 0.8871 1 0.0
Li2 Li+1 0 0.25 0.2881 0.19 0.0
O1 O-2 0 0.25 0.1037 1 0.0
O2 O-2 0 0.25 0.6518 1 0.0
Li1 Li+1 0 0.25 0.3651 0.32 0.0
