#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011191
loop_
_publ_author_name
'Glazer, A. M.'
'Mabud, S. A.'
_publ_section_title
;
 Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3
 Locality: synthetic
 Sample; T = -115 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1065
_journal_page_last               1070
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_space_group_IT_number           99
_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_length_a                   3.899
_cell_length_b                   3.899
_cell_length_c                   4.167
_cell_volume                     63.348
_diffrn_ambient_temperature      158.15
_[local]_cod_data_source_file    08870.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Pb Ti O3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
-y,x,z
x,-y,z
-x,-y,z
y,x,z
y,-x,z
-x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.00000 0.00000 0.00000 0.00959
Ti 0.50000 0.50000 0.54100 0.00461
O1 0.50000 0.50000 0.11480 0.00903
O2 0.50000 0.00000 0.62080 0.01092
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.00950 0.00950 0.01026 0.00000 0.00000 0.00000
Ti 0.00114 0.00114 0.00887 0.00000 0.00000 0.00000
O1 0.01051 0.01051 0.01431 0.00000 0.00000 0.00000
O2 0.00849 0.00380 0.01659 0.00000 0.00000 0.00000