#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100812
loop_
_publ_author_name
'Buttner, R. H.'
'Maslen, E. N.'
_publ_section_title
;
 Electron difference density and structural parameters in CaTiO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              644
_journal_page_last               649
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ca O3 Ti'
_chemical_formula_weight         135.98
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3880(10)
_cell_length_b                   5.4470(10)
_cell_length_c                   7.6540(10)
_cell_volume                     224.63(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.778
_exptl_crystal_density_diffrn    4.02
_exptl_crystal_F_000             264
_[local]_cod_data_source_file    as0543.cif
_[local]_cod_data_source_block   as0543a
_[local]_cod_chemical_formula_sum_orig 'Ca1 O3 Ti1'
_cod_original_cell_volume        224.630(10)
_cod_database_code               2100812
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti .00 .50 .00
Ca -.00629(7) .03393(6) .25
O1 .0707(3) .4842(2) .25
O2 .71090(10) .28840(10) .03700(10)
_journal_paper_doi 10.1107/S0108768192004592