#------------------------------------------------------------------------------
#$Date: 2021-03-22 08:35:31 +0200 (Mon, 22 Mar 2021) $
#$Revision: 263216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561176.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_1561176
loop_
_publ_author_name
'Kitahara, G.'
'Yoshiasa, A.'
'Tokuda, M.'
'Tobase, T.'
'Sugiyama, K.'
_publ_section_title
;
 XANES analyses on minor elements and X-ray single crystal structure
 analyses of Ce- and Nb-perovskite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              45
_journal_page_last               55
_journal_paper_doi               10.2465/jmps.200424
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum
'Ca0.83 Ce0.09 Fe0.02 Na0.08 Nb0.02 O3 Ti0.96'
_chemical_name_common            Ca0.83Ce0.09Na0.08Ti0.96Fe0.02Nb0.02O3
_chemical_name_mineral           Ca-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                   5.4158(4)
_cell_length_b                   5.4838(4)
_cell_length_c                   7.7039(5)
_cell_volume                     228.80(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Ce_perovskite.cif
_cod_data_source_block           Ce_perovskite
_cod_original_cell_volume        228.799387
_cod_original_formula_sum
'Ca0.83 Ce0.09 Na0.08 Ti0.96 Fe0.02 Nb0.02 O3'
_cod_database_code               1561176
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_U_iso_or_equiv
_atom_site_type_symbol
ACa 0.83(1) -0.00622(8) 0.03317(11) 0.250000 Uani 0.01380(12) Ca
ACe 0.09(1) -0.00622(8) 0.03317(11) 0.250000 Uani 0.01380(12) Ce
ANa 0.08(1) -0.00622(8) 0.03317(11) 0.250000 Uani 0.01380(12) Na
BTi 0.96(1) 0.000000 0.500000 0.000000 Uani 0.01013(11) Ti
BFe 0.02(1) 0.000000 0.500000 0.000000 Uani 0.01013(11) Fe
BNb 0.02(1) 0.000000 0.500000 0.000000 Uani 0.01013(11) Nb
O1 1.0 0.42730(4) -0.01740(5) 0.250000 Uani 0.0161(4) O
O2 1.0 0.2100(3) 0.2100(3) -0.0384(2) Uani 0.0153(3) O
