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#$Date: 2015-09-18 08:09:35 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/21/1532107.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_1532107
loop_
_publ_author_name
'Rossell, H.J.'
_publ_section_title
;
 Crystal structures of some fluorite-related M7 O12 compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               111
_journal_volume                  19
_journal_year                    1976
_chemical_formula_sum            'O12 Sc4 Ti3'
_chemical_name_systematic        'Ti3 Sc4 O12'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.088
_cell_length_b                   9.088
_cell_length_c                   8.5443
_cell_volume                     611.144
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Rossell_JSSCBI_1976_1253.cif
_cod_data_source_block           O12Sc4Ti3
_cod_original_cell_volume        611.1443
_cod_database_code               1532107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
-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
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
-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
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
Ti2 Ti+4 0.2949 0.4126 0.0188 0.3333 0.0
Sc1 Sc+3 0.2949 0.4126 0.0188 0.6666 0.0
Ti1 Ti+4 0 0 0 1 0.0
O2 O-2 0.301 0.447 0.266 1 0.0
O1 O-2 0.32 0.481 -0.21 1 0.0