#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/29/2102945.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_2102945
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 difraction structural characterization of
Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_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           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_formula_units_Z            6
_cell_length_a                   5.7779174(9)
_cell_length_b                   5.7779174(9)
_cell_length_c                   14.26920510(15)
_cell_measurement_temperature    300
_cell_volume                     412.547(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     13
_refine_ls_number_reflns         46
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_original_sg_symbol_H-M      'R 3c'
_cod_original_formula_sum        'O3 Pb1 Ti0.35 Zr0.65'
_cod_database_code               2102945
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_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 0.00000 Uiso 1.00000
Ti Ti1 0.00000 0.00000 -0.252(3) 0.00000 Uiso 0.65000
Zr Zr1 0.00000 0.00000 -0.252(3) 0.00000 Uiso 0.35000
O O1 0.16324 0.34281 -0.1990(13) 0.00000 Uiso 1.00000
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
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
