#------------------------------------------------------------------------------
#$Date: 2015-10-14 13:11:32 +0300 (Wed, 14 Oct 2015) $
#$Revision: 168318 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/26/4002637.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_4002637
loop_
_publ_author_name
'Abrahams, I.'
'David, W.I.F.'
'Bruce, P.G.'
'West, A.R.'
_publ_section_title
;
 Structure determination of substituted rutiles by time-of-flight neutron
 diffraction
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              237
_journal_page_last               240
_journal_volume                  1
_journal_year                    1989
_chemical_formula_sum            'Li0.15 Nb0.45 O2 Ti0.4'
_chemical_name_systematic        '(Li.15 Nb.45 Ti.4) O2'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6879
_cell_length_b                   4.6879
_cell_length_c                   3.013
_cell_volume                     66.215
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Abrahams_CMATEX_1989_1428.cif
_cod_data_source_block           Li0.15Nb0.45O2Ti0.4
_cod_original_cell_volume        66.21491
_cod_database_code               4002637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y,x,-z
-x+1/2,y+1/2,-z+1/2
-y,-x,-z
-x,-y,-z
y-1/2,-x-1/2,-z-1/2
x,y,-z
-y-1/2,x-1/2,-z-1/2
-x-1/2,y-1/2,z-1/2
-y,-x,z
x-1/2,-y-1/2,z-1/2
y,x,z
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
Nb1 Nb+5 0 0 0 0.45 0.0
Li2 Li+1 0.5 0 0 0.023 0.0
Ti1 Ti+4 0 0 0 0.4 0.0
Li1 Li+1 0 0 0 0.084 0.0
O1 O-2 0.30308 0.30308 0 1 0.0
Li3 Li+1 0.5 0 0.25 0.01 0.0
