#------------------------------------------------------------------------------
#$Date: 2022-08-17 12:16:20 +0200 (Wed 17 de Aug de 2022) $
#$Revision: 277276 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/74/1567488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567488
loop_
_publ_author_name
'Ali, R.'
'Yashima, M.'
_publ_section_title
;
 Space group and crystal structure of the perovskite CaTiO3 from 296 to
 1720 K : ortho phase at 296 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2867
_journal_page_last               2872
_journal_paper_doi               10.1016/j.jssc.2005.06.027
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_common            CaTiO3
_chemical_name_mineral           perovskite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.3789(2)
_cell_length_b                   5.4361(2)
_cell_length_c                   7.6388(3)
_cell_volume                     223.360(15)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CaTiO3-ortho.cif
_cod_data_source_block           CaTiO3-ortho
_cod_original_cell_volume        223.360
_cod_original_formula_sum        'Ca Ti O3'
_cod_database_code               1567488
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,-y+1/2,-z
4 -x+1/2,y+1/2,z
5 -x,-y,z+1/2
6 x,y,-z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ca 1.0 -0.0078(6) 0.0357(4) 0.250000 Biso 0.58(7) Ca
Ti 1.0 0.000000 0.500000 0.000000 Biso 0.34(9) Ti
O1 1.0 0.0736(4) 0.4828(4) 0.250000 Biso 0.53 O
O2 1.0 0.7113(3) 0.2893(3) 0.0375(2) Biso 0.51 O
