#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003126.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_2003126
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     8
_journal_page_last     16
_publ_section_title
;
Temperature--Dependent Neutron Powder Diffraction
Evidence for Splitting of the Cationic Sites in
the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
;
loop_
    _publ_author_name
    'Christophe MULLER'
    'Jean-Louis BAUDOUR'
    'V\'eronique MADIGOU'
    'Fran\,coise BOUREE'
    'Jean-Michel KIAT'
    'Claude FAVOTTO'
    'Marc ROUBIN'
_chemical_name_systematic     'lead hafnate titanate'
_chemical_formula_sum     'Hf0.4 O3 Pb1 Ti0.6'
_chemical_formula_structural     'PbHf~0.4~Ti~0.6~O~3~'
_chemical_formula_analytical     'PbHf~0.4~Ti~0.6~O~3~'
_chemical_formula_weight     355.33
_symmetry_cell_setting     Tetragonal
_symmetry_space_group_name_H-M     'P 4 m m'
loop_
    _symmetry_equiv_pos_as_xyz
    +x,+y,+z
    -x,-y,z
    -x,+y,+z
    +x,-y,+z
    +y,+x,+z
    -y,-x,+z
    -y,+x,+z
    +y,-x,+z
_cell_length_a     3.9990(10)
_cell_length_b     3.9990(10)
_cell_length_c     4.1200(10)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     65.89
_cell_formula_units_Z     1
_cell_measurement_temperature     10
_diffrn_radiation_type     neutron
_diffrn_radiation_wavelength     1.227
_diffrn_measurement_device_type     'Diffractometer in Debye-Scherrer geometry'
_refine_ls_goodness_of_fit_all     3.73
_refine_ls_number_reflns     69
_refine_ls_number_parameters     20
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
loop_
    _atom_type_symbol
    Pb
    Hf
    Ti
    O
loop_
    _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 0 0 0 0.0080(10)
                      Uiso 1
    Hf 0.5 0.5 0.539(3) 0.003(3) Uiso 0.42
    Ti 0.5 0.5 0.499(3) 0.003(3) Uiso 0.58
    O1 0.5 0.5 0.095(2) 0.0110(10)
                                 Uiso 1
    O2 0.5 0 0.615(2) 0.0110(10)
                               Uiso 1