#------------------------------------------------------------------------------
#$Date: 2015-07-13 06:46:17 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149828 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/79/1527993.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_1527993
loop_
_publ_author_name
'Rice, C.E.'
'Robinson, W.R.'
_publ_section_title
;
 Structural changes resulting from doping Ti2 O3 with Sc2 O3 or Al2 O3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              155
_journal_page_last               160
_journal_volume                  21
_journal_year                    1977
_chemical_formula_sum            'O3 Sc0.0076 Ti1.9924'
_chemical_name_systematic        '(Ti0.9962 Sc0.0038)2 O3'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.1589
_cell_length_b                   5.1589
_cell_length_c                   13.616
_cell_volume                     313.830
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rice_JSSCBI_1977_1151.cif
_cod_data_source_block           O3Sc0.0076Ti1.9924
_cod_original_cell_volume        313.8299
_cod_database_code               1527993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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 0.3447 0.9962 0.0
Sc1 Sc+3 0 0 0.3447 0.0038 0.0
O1 O-2 0.313 0 0.25 1 0.0
