#------------------------------------------------------------------------------
#$Date: 2015-07-25 02:56:54 +0200 (Sat 25 de Jul de 2015) $
#$Revision: 152531 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/66/2106625.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_2106625
loop_
_publ_author_name
'Basbus, Juan F.'
'Caneiro, Alberto'
'Suescun, Leopoldo'
'Lamas, Diego G.'
'Mogni, Liliana V.'
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce O3'
_chemical_formula_weight         325.46
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21664(7)
_cell_length_b                   8.77789(9)
_cell_length_c                   6.23629(9)
_cell_measurement_temperature    298(1)
_cell_volume                     340.308(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.240143
_exptl_absorpt_coefficient_mu    79.1
_exptl_crystal_density_diffrn    6.352
_exptl_crystal_description       powder
_pd_block_id                     x_=_0_Model_II_10000_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0_Model_II_10000_eV
_cod_original_cell_volume        340.308(1)
_cod_database_code               2106625
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
-1 -x,-y,-z
-2 x+1/2,y,-z+1/2
-3 x,-y+1/2,z
-4 -x+1/2,y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba 1.02(1) 0.81(1) 0.19(1) 0.0000 0.0000 0.0000
Ce 0.25(1) 0.54(2) 0.16(1) 0.0000 0.0000 0.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ba Ba 0.0166(1) 0.25 -0.0043(1) 0.67(1) Uani 1
Ce Ce 0 0 0.5 0.31(1) Uani 1
O1 O -0.021(1) 0.25 0.428(1) 0.70(5) Uiso 1
O2 O 0.278(1) 0.039(1) 0.723(1) 0.70(5) Uiso 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.07200 5.50000 http://skuld.bmsc.washington.edu/scatter/
Ce Ce -0.35000 6.80000 http://skuld.bmsc.washington.edu/scatter/
