#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014774.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_9014774
loop_
_publ_author_name
'Shirane, G.'
'Danner, H.'
'Pepinsky, R.'
_publ_section_title
;
 Neutron diffraction study of orthorhombic BaTiO3
 Note: orthorhombic structure
;
_journal_name_full               'Physical Review'
_journal_page_first              856
_journal_page_last               860
_journal_paper_doi               10.1103/PhysRev.105.856
_journal_volume                  105
_journal_year                    1957
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_mineral           Barioperovskite
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.990
_cell_length_b                   5.669
_cell_length_c                   5.682
_cell_formula_units_Z            2
_cell_volume                     128.523
_database_code_amcsd             0018581
_exptl_crystal_density_diffrn    6.026
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9014774
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,z
-x,1/2+y,1/2+z
-x,-y,z
-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.00000 0.00000 0.00000
Ti 0.50000 0.00000 0.51000
O1 0.00000 0.00000 0.49000
O2 0.50000 0.25300 0.23700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018581
