#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/42/9014273.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_9014273
loop_
_publ_author_name
'Shirane, G.'
'Danner, H.'
'Pepinsky, R.'
_publ_section_title
;
 Neutron diffraction study of orthorhombic BaTiO3
 Note: tetragonal 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'
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.986
_cell_length_b                   3.986
_cell_length_c                   4.026
_cell_volume                     63.966
_database_code_amcsd             0018582
_exptl_crystal_density_diffrn    6.054
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9014273
_amcsd_formula_title             BaTiO3
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
-y,x,z
x,-y,z
-x,-y,z
y,x,z
y,-x,z
-x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba 0.00000 0.00000 0.00000 Ba 0
Ti 0.50000 0.50000 0.26500 Ti 0
OI 0.50000 0.50000 -0.02300 O 0
OII1 0.50000 0.00000 0.23600 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:08+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018582
