#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004427.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_9004427
loop_
_publ_author_name
'Beran, A.'
'Libowitzky, E.'
_publ_section_title
;A single-crystal infrared spectroscopic and X-ray-diffraction study of
 untwinned San Benito perovskite containing OH groups
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              803
_journal_page_last               809
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_mineral           Perovskite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.380
_cell_length_b                   5.440
_cell_length_c                   7.639
_cell_formula_units_Z            4
_cell_volume                     223.572
_exptl_crystal_density_diffrn    4.039
_cod_original_formula_sum        'Ti Ca O3'
_cod_database_code               9004427
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
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
Ti 0.00590 0.00520 0.00450 0.00000 0.00000 0.00025
Ca 0.00820 0.00830 0.00790 0.00160 0.00000 0.00000
O1 0.00820 0.00860 0.00450 0.00020 0.00000 0.00000
O2 0.00650 0.00600 0.00950 0.00200 -0.00080 -0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.00000 0.50000 0.00000
Ca 0.00648 0.03560 0.25000
O1 0.57110 -0.01610 0.25000
O2 0.28970 0.28880 0.03730
_cod_duplicate_entry 1000022
