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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013383.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_9013383
loop_
_publ_author_name
'Knight, K. S.'
_publ_section_title
;
 Parameterization of the crystal structures of centerosymmetric
 zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted
 basis-vecotrs of the cubic aristotype phase
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              381
_journal_page_last               400
_journal_paper_doi               10.3749/canmin.47.2.381
_journal_volume                  47
_journal_year                    2009
_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                   5.38095
_cell_length_b                   5.43710
_cell_length_c                   7.64208
_cell_formula_units_Z            4
_cell_volume                     223.583
_database_code_amcsd             0006288
_exptl_crystal_density_diffrn    4.039
_cod_original_formula_sum        'Ca Ti O3'
_cod_database_code               9013383
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00610 0.53540 0.25000 0.01010
Ti 0.00000 0.00000 0.00000 0.00850
O1 -0.07190 -0.01620 0.25000 0.00920
O2 0.21040 0.28910 0.03720 0.00930
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006288
