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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/61/1526149.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_1526149
loop_
_publ_author_name
'Noheda, B.'
'Gonzalo, J.A.'
'Cross, L.E.'
'Shirane, G.'
'Park, S.-E.'
'Guo, R.'
'Cox, D.E.'
_publ_section_title
;
 Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite:
 the structure of Pb Zr0.52 Ti0.48 O3
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              8687
_journal_page_last               8695
_journal_volume                  61
_journal_year                    2000
_chemical_formula_sum            'O3 Pb Ti0.48 Zr0.52'
_chemical_name_systematic        'Pb ((Zr0.52 Ti0.48) O3)'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.498
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.72204
_cell_length_b                   5.70957
_cell_length_c                   4.13651
_cell_volume                     135.136
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Noheda_PRBMDO_2000_472.cif
_cod_data_source_block           O3Pb1Ti0.48Zr0.52
_cod_original_cell_volume        135.1363
_cod_original_formula_sum        'O3 Pb1 Ti0.48 Zr0.52'
_cod_database_code               1526149
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,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_U_iso_or_equiv
Ti1 Ti+4 0.523 0 0.4492 0.48 0.0
Zr1 Zr+4 0.523 0 0.4492 0.52 0.0
O1 O-2 0.5515 0 -0.0994 1 0.0
O2 O-2 0.288 0.2434 0.3729 1 0.0
Pb1 Pb+2 0 0 0 1 0.0
