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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/2/31/03/2310344.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_2310344
loop_
_publ_author_name
'Bland, J.A.'
_publ_section_title
;
 The crystal structure of barium orthotitanate, Ba2 Ti O4
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              875
_journal_page_last               881
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'Ba2 O4 Ti'
_chemical_name_systematic        'Ba2 (Ti O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.13
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.12
_cell_length_b                   7.7
_cell_length_c                   10.5
_cell_volume                     494.064
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Bland_ACCRA9_1961_1464.cif
_cod_data_source_block           Ba2O4Ti1
_cod_original_cell_volume        494.0638
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ba2 O4 Ti1'
_cod_database_code               2310344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-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
O3 O-2 0.99 0.19 0.15 1 0.0
O4 O-2 0.65 0.14 0.97 1 0.0
O2 O-2 0.57 0.23 0.18 1 0.0
Ba2 Ba+2 0.229 0.498 0.202 1 0.0
Ti1 Ti+4 0.754 0.276 0.079 1 0.0
Ba1 Ba+2 0.765 0.841 0.076 1 0.0
O1 O-2 0.69 0.01 0.43 1 0.0
