#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9011192
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 = 25 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                   3.905
_cell_length_b                   3.905
_cell_length_c                   4.156
_cell_volume                     63.375
_[local]_cod_data_source_file    08871.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 0.00894
Ti 0.50000 0.50000 0.53900 0.00076
O1 0.50000 0.50000 0.11400 0.00445
O2 0.50000 0.00000 0.61700 0.00604
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 0.00697 0.00684 0.01089 0.00000 0.00000 0.00000
Ti -0.00165 -0.00165 0.00899 0.00000 0.00000 0.00000
O1 0.01001 0.01001 0.00519 0.00000 0.00000 0.00000
O2 0.00785 -0.00418 0.01165 0.00000 0.00000 0.00000