#------------------------------------------------------------------------------
#$Date: 2023-12-03 19:10:13 +0100 (Sun 03 de Dec de 2023) $
#$Revision: 287953 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/03/1560398.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_1560398
loop_
_publ_author_name
'Amin, A.'
'Newnham, R. E.'
'Cross, L. E.'
'Cox, D. E.'
_publ_section_title
;
 Phenomenological and structural study of a low-temperature phase
 transition in the Pb Zr O3 - Pb Ti O3 system
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              248
_journal_page_last               255
_journal_paper_doi               10.1016/0022-4596(81)90091-8
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Pb (Zr0.6 Ti0.4) O3'
_chemical_formula_sum            'O3 Pb Ti0.4 Zr0.6'
_space_group_IT_number           161
_space_group_name_Hall           'P 3* -2n'
_space_group_name_H-M_alt        'R 3 c :R'
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_H-M   'R 3 c :R'
_cell_angle_alpha                89.614(3)
_cell_angle_beta                 89.614(3)
_cell_angle_gamma                89.614(3)
_cell_formula_units_Z            8
_cell_length_a                   8.1730(6)
_cell_length_b                   8.1730(6)
_cell_length_c                   8.1730(6)
_cell_measurement_temperature    9
_cell_volume                     545.90(7)
_refine_ls_R_factor_all          0.104
_cod_data_source_file            PbZr0_6Ti0_4O3_R3c_Amin_DC299_1560387.cif
_cod_data_source_block           Chateigner_1560387
_cod_original_cell_volume        545.9
_cod_original_sg_symbol_H-M      'R 3 c R'
_cod_original_formula_sum        'O3 Pb1 Ti0.4 Zr0.6'
_cod_database_code               1560398
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z+1/2, y+1/2, x+1/2'
2 'z, x, y'
3 'x+1/2, z+1/2, y+1/2'
4 'y, z, x'
5 'y+1/2, x+1/2, z+1/2'
6 '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+ 2 a 0.2843(3) 0.2843 0.2843 1. 0 0.57(5)
Zr1 Zr4+ 2 a 0.0114(5) 0.0114 0.0114 0.6 0 1.50(2)
Ti1 Ti4+ 2 a 0.0114(5) 0.0114 0.0114 0.4 0 1.50(2)
O1 O2- 6 b -.0133(2) 0.2556(2) 0.0077(2) 1. 0 1.24(8)
Pb2 Pb2+ 6 b 0.7843(3) 0.7843 0.2843 1. 0 0.57(5)
Zr2 Zr4+ 6 b 0.5114(5) 0.5114 0.0114 0.6 0 1.50(2)
Ti2 Ti4+ 6 b 0.5114(5) 0.5114 0.0114 0.4 0 1.50(2)
O2 O2- 6 b -.5133(2) 0.7556(2) 0.0077(2) 1. 0 1.24(8)
O3 O2- 6 b -.0133(2) 0.7556(2) 0.5077(2) 1. 0 1.24(8)
O4 O2- 6 b -.5133(2) 0.2556(2) 0.5077(2) 1. 0 1.24(8)
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
Pb2+ 2
Ti4+ 4
Zr4+ 4
