#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011028.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_1011028
_chemical_name_systematic          'Lead titanate'
_chemical_name_mineral             'Macedonite'
_chemical_compound_source          'synthetic at 1473 K for 2 h'
_chemical_formula_structural       'Pb (Ti O3)'
_chemical_formula_sum              'O3 Pb Ti'
_publ_section_title
;
Lead titanate: crystal structure, temperature of formation, and
specific gravity data
;
loop_
_publ_author_name
  'Cole, S S'
  'Espenschied, H'
_journal_name_full                 'Journal of Physical Chemistry'
_journal_coden_ASTM                JPCHAX
_journal_volume                    41
_journal_year                      1937
_journal_page_first                445
_journal_page_last                 451
_cell_length_a                     4.000(3)
_cell_length_b                     4.211(2)
_cell_length_c                     3.875(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       65.3
_cell_formula_units_Z              1
_exptl_crystal_density_meas        7.52
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,z'
  'x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  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
  Ti1   Ti4+   1 h 0.5 0.5 0.5 1.  0 d
  O1    O2-    1 f 0.5 0.5 0. 1.  0 d
  O2    O2-    1 d 0.5 0. 0.5 1.  0 d
  O3    O2-    1 g 0. 0.5 0.5 1.  0 d