#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003139.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_2003139
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     750
_journal_page_last     765
_chemical_formula_sum            'O3 Pb Zr'
_[local]_cod_chemical_formula_sum_orig 'Pb Zr O3'
_chemical_formula_weight     346.41
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_space_group_name_Hall     '-P 2 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    'x,y,-z'
    '-x,-y,+z'
    '1/2+x,1/2-y,z'
    '-1/2-x,-1/2+y,-z'
    '1/2-x,1/2+y,z'
    '-1/2+x,-1/2-y,-z'
_cell_length_a     5.8822(4)
_cell_length_b     11.7813(6)
_cell_length_c     8.2293(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     570.28
_cell_formula_units_Z     4
_diffrn_radiation_type     'neutron'
_diffrn_radiation_wavelength     0.71073
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_type_symbol
    Pb 0.697(2) 0.123(2) 0 0.25(3) Biso Pb
    Pb' 0.707(2) 0.125(2) 0.5 0.25(3) Biso Pb
    Zr 0.2400(10)
                0.1250(10)
                         0.25 0.03(2) Biso Pb
    Zr' 0.240 0.125 0.75 0.03(2) Biso Pb
    O1 0.276(2) 0.1510(10)
                         0 0.05(3) Biso Pb
    O1' 0.298(2) 0.0880(10)
                          0.5 0.05(3) Biso Pb
    O2 0.032(2) 0.262(2) 0.277(3) 0.44(2) Biso Pb
    O2' 0.032 0.262 0.723 0.44(2) Biso Pb
    O3 0 0.5 0.200(2) 0.27(2) Biso Pb
    O3' 0 0.5 0.800 0.27(2) Biso Pb
    O4 0 0 0.228(2) 0.17(2) Biso Pb
    O4' 0 0 0.772 0.17(2) Biso Pb
_cod_database_code 2003139