#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003141.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_2003141
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     750
_journal_page_last     765
_chemical_formula_sum     '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     5.8775(3)
_cell_length_b     11.7835(4)
_cell_length_c     8.2088(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     568.50
_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 0.704(2) 0.123(2) 0 0.57(3) Biso Pb
    Pb' 0.704(2) 0.128 0.5 0.57(3) Biso Pb
    Zr 0.240(2) 0.1250(10)
                         0.25 0.09(2) Biso Zr
    Zr' 0.240 0.125 0.75 0.09(2) Biso Zr
    O1 0.274(2) 0.1510(10)
                         0 0.16(2) Biso O
    O1' 0.298(2) 0.0890(10)
                          0.5 0.16(2) Biso O
    O2 0.031 0.262(2) 0.277(3) 0.52(3) Biso O
    O2' 0.031 0.262 0.722 0.52(3) Biso O
    O3 0 0.5 0.200(2) 0.42(3) Biso O
    O3' 0 0.5 0.800 0.42(3) Biso O
    O4 0 0 0.228(3) 0.49(2) Biso O
    O4' 0 0 0.772 0.49(2) Biso O