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#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102949.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_2102949
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           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   5.79776(5)
_cell_length_b                   5.79776(5)
_cell_length_c                   14.26758(15)
_cell_measurement_temperature    300
_cell_volume                     415.338(7)
_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     16
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_[local]_cod_data_source_file    kd5005.cif
_[local]_cod_data_source_block   PBZT20_300K_R3c
_[local]_cod_cif_authors_sg_H-M  'R 3c'
_cod_database_code               2102949
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
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
ti 0.18900 1.80700
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
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 0.0106(4) Uiso 0.80000
Ba Ba1 0.00000 0.00000 0.00000 0.0106(4) Uiso 0.20000
Ti Ti1 0.00000 0.00000 -0.2613(3) 0.00000 Uiso 0.35000
Zr Zr1 0.00000 0.00000 -0.2613(3) 0.00000 Uiso 0.65000
O O1 0.158(5) 0.359(4) -0.1941(10) 0.00000 Uiso 1.00000