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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102946.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_2102946
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     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb Zi0.65 Ti0.35 O3'
_chemical_formula_structural     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'O3 Pb Ti0.35 Zr0.65'
_chemical_name_common            'Lead Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead 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                   4.09836(3)
_cell_length_b                   4.09836(3)
_cell_length_c                   4.09836(3)
_cell_measurement_temperature    650
_cell_volume                     68.8383(9)
_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     11
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_[local]_cod_data_source_file    kd5005.cif
_[local]_cod_data_source_block   PBZT00_650K_cubic
_[local]_cod_cif_authors_sg_H-M  'P m -3m'
_[local]_cod_chemical_formula_sum_orig 'O3 Pb1 Ti0.35 Zr0.65'
_cod_original_cell_volume        68.8383(7)
_cod_database_code               2102946
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
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 0.0217(5) Uiso 1.00000
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 0.026(3) Uiso 1.00000
_journal_paper_doi 10.1107/S0108768107022197