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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/05/2310593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310593
loop_
_publ_author_name
'Harrison, F.W.'
_publ_section_title
;
 The crystal structure of barium dititanate, Ba O (Ti O2)2
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              495
_journal_page_last               500
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'Ba O5 Ti2'
_chemical_name_systematic        'Ba O (Ti O2)2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.03
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.41
_cell_length_b                   3.93
_cell_length_c                   16.892
_cell_volume                     608.604
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Harrison_ACCRA9_1956_195.cif
_cod_data_source_block           Ba1O5Ti2
_cod_original_cell_volume        608.6038
_cod_original_sg_symbol_Hall     '-C 2y (z,y,-x)'
_cod_original_formula_sum        'Ba1 O5 Ti2'
_cod_database_code               2310593
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x,y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x,-y+1/2,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
Ti3 Ti+4 0.286 0 0.462 1 0.0
O3 O-2 0.127 0 0.793 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
O4 O-2 0.286 0 0.962 1 0.0
Ti2 Ti+4 0.127 0 0.293 1 0.0
O2 O-2 0.195 0 0.169 1 0.0
O1 O-2 0.5 0.5 0 1 0.0
Ti1 Ti+4 0.195 0 0.669 1 0.0
O6 O-2 0.209 0 0.563 1 0.0
O8 O-2 0.374 0 0.712 1 0.0
O7 O-2 0.072 0 0.396 1 0.0
Ba2 Ba+2 0.482 0 0.13 1 0.0
O5 O-2 0.416 0 0.322 1 0.0
