#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101655.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_2101655
loop_
_publ_author_name
'Corker, D. L.'
'Glazer, A. M.'
'Dec, J.'
'Roleder, K.'
'Whatmore, R. W.'
_publ_section_title
;
 A Re-investigation of the Crystal Structure of the Perovskite PbZrO₃
 by X-ray and Neutron Diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1107/S0108768196012414
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8878(2)
_cell_length_b                   11.7890(4)
_cell_length_c                   8.2527(2)
_cell_measurement_temperature    398
_cell_measurement_theta_max      79.48
_cell_measurement_theta_min      0
_cell_volume                     572.83(3)
_computing_molecular_graphics
'Crystallographica (Oxford Cryosystems, 1996)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1995)'
_diffrn_measurement_device       '25 ³He detectors'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.90788
_exptl_absorpt_coefficient_mu    0.001
_exptl_crystal_density_diffrn    8.03
_refine_ls_number_parameters     51
_refine_ls_shift/esd_max         0.1
_refine_ls_weighting_details     'w = 1/σ²(I)'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            bm0006.cif
_cod_data_source_block           bm0006b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(I)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(I)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        572.83
_cod_original_formula_sum        'Pb1 Zr1 O3'
_cod_database_code               2101655
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,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
Pb(1) .7170(10) .1311(5) .0 .022(3)
Pb(2) .7070(10) .1269(5) .5 .024(3)
Zr(1) .2438(4) .1236(5) .2510(10) .007(2)
O(1) .292(2) .0988(9) .0 .017(2)
O(2) .271(2) .1516(9) .5 .015(2)
O(3) .0250(10) .2597(3) .2269(7) .013(2)
O(4) .0 .5 .2925(8) .020(2)
O(5) .0 .0 .2730(10) .021(2)
