#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003126.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
loop_
_publ_author_name
'Christophe Muller'
'Jean-Louis Baudour'
'Véronique Madigou'
'Françoise Bouree'
'Jean-Michel Kiat'
'Claude Favotto'
'Marc Roubin'
_publ_section_title
;
Temperature--Dependent Neutron Powder Diffraction
Evidence for Splitting of the Cationic Sites in
the Ferroelectric PbHf~0.4~Ti~0.6~O₃
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              8
_journal_page_last               16
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_structural     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_sum            'Hf0.4 O3 Pb Ti0.6'
_chemical_formula_weight         355.33
_chemical_name_systematic        'lead hafnate titanate'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9990(10)
_cell_length_b                   3.9990(10)
_cell_length_c                   4.1200(10)
_cell_measurement_temperature    10
_cell_volume                     65.89
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_refine_ls_goodness_of_fit_all   3.73
_refine_ls_number_parameters     20
_refine_ls_number_reflns         69
_refine_ls_weighting_details     'w = 1/(σ²), σ² = y'
_refine_ls_weighting_scheme      sigma
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Hf0.4 O3 Pb1 Ti0.6'
_cod_database_code               2003126
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_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
loop_
_atom_type_symbol
Pb
Hf
Ti
O
_cod_duplicate_entry 1009025
