#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102950.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_2102950
loop_
_publ_author_name
'Mir, M.'
'Mascarenhas, Y.P.'
'Mastelaro, V.R.'
'Neves, P.P.'
'Doriguetto, A.C.'
'Garcia, D.'
'Lente, M.H.'
'Eiras, J.A.'
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.789 Ba0.194) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.8 Ba0.2 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.8 Ba0.2) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.111610(17)
_cell_length_b                   4.111610(17)
_cell_length_c                   4.111610(17)
_cell_measurement_temperature    630
_cell_volume                     69.5082(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     10
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_[local]_cod_data_source_file    kd5005.cif
_[local]_cod_data_source_block   PBZT20_630K_cubic
_[local]_cod_cif_authors_sg_H-M  'P m -3m'
_cod_original_cell_volume        69.5081(5)
_cod_database_code               2102950
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
y,x,z
-y,x,-z
y,-x,-z
-y,-x,z
z,y,x
-z,-y,x
-z,y,-x
z,-y,-x
x,z,y
x,-z,-y
-x,-z,y
-x,z,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
-y,-x,-z
y,-x,z
-y,x,z
y,x,-z
-z,-y,-x
z,y,-x
z,-y,x
-z,y,x
-x,-z,-y
-x,z,y
x,z,-y
x,-z,y
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb -4.81800 8.50500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ba -1.33400 8.46000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
zr -0.31400 2.24500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Pb Pb1 0.00000 0.00000 0.00000 0.02193(4) Uiso 0.80000
Ba Ba1 0.00000 0.00000 0.00000 0.02193(4) Uiso 0.20000
Zr Zr1 0.50000 0.50000 0.50000 0.00000 Uiso 0.65000
Ti Ti1 0.50000 0.50000 0.50000 0.00000 Uiso 0.35000
O O1 0.50000 0.50000 0.00000 0.0196(2) Uiso 1.00000
_journal_paper_doi 10.1107/S0108768107022197