#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102003
loop_
_publ_author_name
'Christophe MULLER'
'Jean-Louis BAUDOUR'
'C\'edric BEDOYA'
'Fran\,coise BOUREE'
'Jean-Louis SOUBEYROUX'
'Marc ROUBIN'
_publ_section_title
;Octahedron deformations and cation displacements
in the ferroelectric PbHf~0.8~Ti~0.2~O~3~:
a neutron powder diffraction study from 10 K to 770 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              27
_journal_page_last               38
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_structural     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_sum            'Hf0.8 O3 Pb Ti0.2'
_chemical_formula_weight         407.52
_chemical_name_systematic        'lead hafnate titanate'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.10720(10)
_cell_length_b                   4.10720(10)
_cell_length_c                   4.10720(10)
_cell_measurement_temperature    520
_cell_volume                     69.280(10)
_computing_cell_refinement       Fullprof
_computing_molecular_graphics    'CaRIne, version 3.0'
_computing_structure_refinement  Fullprof
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2251
_refine_ls_goodness_of_fit_all   2.37
_refine_ls_number_parameters     33
_refine_ls_number_reflns         39
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    sh0134.cif
_[local]_cod_chemical_formula_sum_orig 'Hf0.8 O3 Pb1 Ti0.2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_database_code               2102003
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
+x,+z,+y
+y,+x,+z
+z,+y,+x
+x,-y,-z
+z,-x,-y
+y,-z,-x
+x,-z,-y
+y,-x,-z
+z,-y,-x
-x,+y,-z
-z,+x,-y
-y,+z,-x
-x,+z,-y
-y,+x,-z
-z,+y,-x
-x,-y,+z
-z,-x,+y
-y,-z,+x
-x,-z,+y
-y,-x,+z
-z,-y,+x
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,+y,+z
-z,+x,+y
-y,+z,+x
-x,+z,+y
-y,+x,+z
-z,+y,+x
+x,-y,+z
+z,-x,+y
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+x,-z,+y
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+z,-y,+x
+x,+y,-z
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+y,+x,-z
+z,+y,-x
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 .0553(5) Uiso 1
Hf .5 .5 .5 .0037(4) Uiso .8
Ti .5 .5 .5 .0037(4) Uiso .2
O .5 .5 0 .0346(4) Uequiv 1
loop_
_atom_type_symbol
Pb
Hf
Ti
O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hf O 2.05
Ti O 2.05
O O 2.90
Pb O 2.90