#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016624
loop_
_publ_author_name
'Kwei, G. H.'
'Lawson, A. C.'
'Billinge, S. J. L.'
'Cheong, S. W.'
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 100 K
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              2368
_journal_page_last               2377
_journal_paper_doi               10.1021/j100112a043
_journal_volume                  97
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.836
_cell_angle_beta                 89.836
_cell_angle_gamma                89.836
_cell_length_a                   4.0042
_cell_length_b                   4.0042
_cell_length_c                   4.0042
_cell_formula_units_Z            1
_cell_volume                     64.201
_database_code_amcsd             0018587
_exptl_crystal_density_diffrn    6.032
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9016624
_amcsd_formula_title             BaTiO3
loop_
_space_group_symop_operation_xyz
x,y,z
x,z,y
z,x,y
y,x,z
y,z,x
z,y,x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba -0.00100 -0.00100 -0.00100 -0.00420 -0.00420 -0.00420
Ti 0.00470 0.00470 0.00470 0.00080 0.00080 0.00080
O 0.00280 0.00280 0.00240 0.00080 0.00080 0.00080
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.00000 0.00000 0.00000 -0.00100
Ti 0.48930 0.48930 0.48930 0.00470
O 0.51130 0.51130 0.02000 0.00250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018587
