data_2003146
_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) 0.000(2) 0.190(10)
                                          Biso Pb
    Pb' 0.704(2) 0.127(2) 0.500(2) 0.190(10)
                                           Biso Pb
    Zr 0.240(2) 0.125(2) 0.250(2) 0.130(10)
                                          Biso Zr
    Zr' 0.240(2) 0.125(2) 0.750(2) 0.130(10)
                                           Biso Zr
    O1 0.278(2) 0.151(2) 0.000(2) 0.150(10)
                                          Biso O
    O1' 0.308(2) 0.094(2) 0.500(2) 0.150(10)
                                           Biso O
    O2 0.034(2) 0.262(2) 0.284(2) 0.150(10)
                                          Biso O
    O2' 0.034(2) 0.262(2) 0.716(2) 0.150(10)
                                           Biso O
    O3 0.000(2) 0.500(2) 0.202(2) 0.150(10)
                                          Biso O
    O3' 0.000(2) 0.500(2) 0.798(2) 0.150(10)
                                           Biso O
    O4 0.000(2) 0.000(2) 0.229(2) 0.150(10)
                                          Biso O
    O4' 0.000(2) 0.000(2) 0.771(2) 0.150(10)
                                           Biso O