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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/07/1510715.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_1510715
loop_
_publ_author_name
'Bakhtiiarov, A.'
'Park Hyun-Soo'
'Barbier, J.'
'Zhang Wei'
'Vargas-Baca, I.'
_publ_section_title
;
 Non-centrosymmetric Ba3 Ti3 O6 (B O3)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              159
_journal_page_last               164
_journal_paper_doi               10.1016/S0022-4596(03)00389-X
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'B2 Ba3 O12 Ti3'
_chemical_name_systematic        'Ba3 Ti3 O6 (B O3)2'
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.7377
_cell_length_b                   8.7377
_cell_length_c                   3.9417
_cell_volume                     260.620
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron_20.cif
_cod_data_source_block           B2Ba3O12Ti3
_cod_original_cell_volume        260.6205
_cod_database_code               1510715
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,x-y,-z
y,x,z
x-y,-y,-z
-x,-x+y,z
y,x,-z
x-y,-y,z
-x,-x+y,-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
O1 O-2 0 0.2606 0.5 1 0.0
Ba1 Ba+2 0 0.60021 0.5 1 0.0
O3 O-2 0.6778 0.4942 0 1 0.0
Ti1 Ti+4 0 0.23664 0 1 0.0
B1 B+3 0.6667 0.3333 0 1 0.0
O2 O-2 0 0.8103 0 1 0.0
