#------------------------------------------------------------------------------
#$Date: 2011-09-14 20:40:06 +0100 (Wed, 14 Sep 2011) $
#$Revision: 25878 $
#$URL: svn://www.crystallography.net/cod/cif/1/1501511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1501511
loop_
_publ_author_name
'Singh, Akhilesh Kumar'
'Pandey, Dhananjai'
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               12
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.68-[PbTiO3]0.32'
_chemical_formula_sum            'Mg0.227 Nb0.453 O3 Pb Ti0.32'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0183(2)
_cell_length_b                   4.0046(1)
_cell_length_c                   4.0276(2)
_cell_volume                     64.811(5)
_diffrn_ambient_temperature      80
_[local]_cod_data_source_file    PMN0_32PT_Pm_DC40.cif
_[local]_cod_data_source_block   chateigner_
_[local]_cod_chemical_formula_sum_orig 'Pb1 Mg0.227 Nb0.453 Ti0.32 O3'
_cod_database_code               1501511
_journal_article_reference       064102
_journal_article_numberofpages   12
loop_
_symmetry_equiv_pos_as_xyz
'x, -y, z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 3.28
Ti1 Ti4+ 1 b 0.509(2) 0.5 0.5479(7) 0.32 0 0.20(3)
Nb1 Nb5+ 1 b 0.509(2) 0.5 0.5479(7) 0.453 0 0.20(3)
Mg1 Mg2+ 1 b 0.509(2) 0.5 0.5479(7) 0.227 0 0.20(3)
O1 O2- 1 a 0.47(1) 0. 0.57(1) 1. 0 0.2(2)
O2 O2- 1 b 0.417(8) 0.5 0.059(6) 1. 0 0.2(2)
O3 O2- 1 b -0.02(1) 0.5 0.57(1) 1. 0 0.0(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2
Nb5+ 5
O2- -2
Pb2+ 2
Ti4+ 4