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#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/15/1501514.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_1501514
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_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.8-[PbTiO3]0.20'
_chemical_formula_sum            'Mg0.267 Nb0.533 O3 Pb Ti0.2'
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6921(1)
_cell_length_b                   5.6921(1)
_cell_length_c                   6.9882(2)
_cell_volume                     196.083(7)
_journal_article_reference       064102
_cod_data_source_file            PMN0_20PT_R3mH_DC43.cif
_cod_data_source_block           chateigner_
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_original_formula_sum        'Pb1 Mg0.267 Nb0.533 Ti0.2 O3'
_cod_database_code               1501514
#BEGIN Tags that were not found in dictionaries:
_journal_article_numberofpages   12
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3+y-x,1/3-x,1/3+z
2/3-y,1/3-x,1/3+z
2/3+y-x,1/3+y,1/3+z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3+y-x,2/3-x,2/3+z
1/3-y,2/3-x,2/3+z
1/3+y-x,2/3+y,2/3+z
1/3+x,2/3+x-y,2/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pb1 Pb2+ 0. 0. 0.542(1) 1. 3.02(1)
Ti1 Ti4+ 0. 0. 0.02(2) 0.2 0.61(7)
Nb1 Nb5+ 0. 0. 0.02(2) 0.533 0.61(7)
Mg1 Mg2+ 0. 0. 0.02(2) 0.267 0.61(7)
O1 O2- 0.353(3) 0.176(3) 0.1667 1. 0.0(1)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2
Nb5+ 5
O2- -2
Pb2+ 2
Ti4+ 4
