#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011028.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
loop_
_publ_author_name
'Cole, S S'
'Espenschied, H'
_publ_section_title
;
Lead titanate: crystal structure, temperature of formation, and
specific gravity data
;
_journal_coden_ASTM              JPCHAX
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              445
_journal_page_last               451
_journal_paper_doi               10.1021/j150381a009
_journal_volume                  41
_journal_year                    1937
_chemical_compound_source        'synthetic at 1473 K for 2 h'
_chemical_formula_structural     'Pb (Ti O3)'
_chemical_formula_sum            'O3 Pb Ti'
_chemical_name_mineral           Macedonite
_chemical_name_systematic        'Lead titanate'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.000(3)
_cell_length_b                   4.211(2)
_cell_length_c                   3.875(2)
_cell_volume                     65.3
_exptl_crystal_density_meas      7.52
_cod_database_code               1011028
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ti4+ 4.000
O2- -2.000
