#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009025.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_1009025
_chemical_name_systematic          'Lead hafnium titanium oxide (1/0.4/0.6/3)'
_chemical_formula_structural       'Pb ((Hf0.4 Ti0.6) O3)'
_chemical_formula_sum              'Hf.4 O3 Pb Ti.6'
_publ_section_title
;
Temperature-dependent neutron powder diffraction evidence for splitting
of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
;
loop_
_publ_author_name
  'Muller, C'
  'Baudour, J-L'
  'Madigou, V'
  'Bouree, F'
  'Kiat, J-M'
  'Favotto, C'
  'Roubin, M'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    55
_journal_year                      1999
_journal_page_first                8
_journal_page_last                 16
_cell_length_a                     3.999(1)
_cell_length_b                     3.999(1)
_cell_length_c                     4.120(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       65.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4 m m'
_symmetry_Int_Tables_number        99
_symmetry_cell_setting             tetragonal
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.420
  Hf3+   3.000
  Ti4+   4.000
  O2-   -2.000
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_calc_flag
  Pb1   Pb2+   1 a 0. 0. 0. 1.  0 d
  Hf1   Hf3+   1 b 0.5 0.5 0.539(3) 0.42  0 d
  Ti1   Ti4+   1 b 0.5 0.5 0.499(3) 0.58  0 d
  O1    O2-    1 b 0.5 0.5 0.095(2) 1.  0 d
  O2    O2-    2 c 0.5 0. 0.615(2) 1.  0 d
_refine_ls_R_factor_all            0.087