#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003139.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_page_first              750
_journal_page_last               765
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8822(4)
_cell_length_b                   11.7813(6)
_cell_length_c                   8.2293(4)
_cell_volume                     570.28
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003139
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
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 Zr
Zr' 0.240 0.125 0.75 0.03(2) Biso Zr
O1 0.276(2) 0.1510(10) 0 0.05(3) Biso O
O1' 0.298(2) 0.0880(10) 0.5 0.05(3) Biso O
O2 0.032(2) 0.262(2) 0.277(3) 0.44(2) Biso O
O2' 0.032 0.262 0.723 0.44(2) Biso O
O3 0 0.5 0.200(2) 0.27(2) Biso O
O3' 0 0.5 0.800 0.27(2) Biso O
O4 0 0 0.228(2) 0.17(2) Biso O
O4' 0 0 0.772 0.17(2) Biso O