#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007710
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 Refinement of the structure of orthorhombic PbO (massicot) by
 Rietveld analysis of neutron powder diffraction data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1281
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270185007454
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source
'synthetic: Merck "pro analyse" (batch number 0093820)'
_chemical_formula_sum            'O Pb'
_chemical_name_mineral           Massicot
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.8931
_cell_length_b                   5.4904
_cell_length_c                   4.7528
_cell_formula_units_Z            4
_cell_volume                     153.779
_database_code_amcsd             0010011
_exptl_crystal_density_diffrn    9.641
_cod_original_formula_sum        'Pb O'
_cod_database_code               9007710
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.01513 0.01329 0.01224 -0.00229 0.00000 0.00000
O 0.01619 0.01665 0.01053 -0.00016 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.22970 -0.01160 0.25000 0.01355
O -0.13470 0.09170 0.25000 0.01444
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140169
2 AMCSD 0010011
