#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003071
loop_
_publ_author_name
'Yamasaki, K.'
'Soejima, Y.'
_publ_section_title
;
 Superstructure Determination of PbZrO₃
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              524
_journal_page_last               530
_journal_paper_doi               10.1107/S0108768197018466
_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'
_atom_type_scat_source
'International Tables for Crystallography (1992, Vol. C)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8884(19)
_cell_length_b                   11.771(4)
_cell_length_c                   8.226(3)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    300
_cell_measurement_theta_max      30
_cell_measurement_theta_min      28
_cell_volume                     570.2(3)
_diffrn_measurement_device       'Vertical four-circle'
_diffrn_measurement_method       w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2003
_diffrn_reflns_theta_max         19.2
_diffrn_standards_interval_time  50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    12.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    8.07
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.19
_refine_diff_density_min         -4.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.060
_refine_ls_number_parameters     21
_refine_ls_number_reflns         335
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          335
_reflns_number_total             2003
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            oh0059.cif
_cod_data_source_block           oh0059a
_cod_original_cell_volume        570.14
_cod_original_formula_sum        'Pb1 Zr1 O3'
_cod_database_code               2003071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 .7085(3) .1300(3) .0
Pb2 .7117(4) .1246(4) .5
Zr .2423(3) .1242(3) .253(6)
O1 .291(2) .1009(12) .0
O2 .2761(2) .1585(16) .5
O3 .0284(12) .2606(5) .2207(11)
O4 .5 .0 .302(2)
O5 .0 .0 .282(2)
