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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008411.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_9008411
loop_
_publ_author_name
'Chevrier, G.'
'Giester, G.'
'Heger, G.'
'Jarosch, D.'
'Wildner, M.'
'Zemann, J.'
_publ_section_title
;
 Neutron single-crystal refinement of cerussite, PbCO₃, and comparison with
 other aragonite-type carbonates
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full               'Zeitschrift für Kristallographie'
_journal_page_first              67
_journal_page_last               74
_journal_paper_doi               10.1524/zkri.1992.199.1-2.67
_journal_volume                  199
_journal_year                    1992
_chemical_compound_source        'Pribram, Czech Republic'
_chemical_formula_sum            'C O3 Pb'
_chemical_name_mineral           Cerussite
_chemical_name_systematic        'Lead carbonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.179(1)
_cell_length_b                   8.492(3)
_cell_length_c                   6.141(2)
_cell_volume                     270.082
_database_code_amcsd             0011016
_exptl_crystal_density_diffrn    6.572
_cod_depositor_comments
;
 Merging entries 5000208 and 9008411. Marking entry 5000208 as a duplicate
 of entry 9008411. Marking entries 5000208 and 9008411 as being related
 to AMCSD entry 0011016.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_formula_sum        'Pb C O3'
_cod_database_code               9008411
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 x+1/2,-y,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 -x+1/2,y,z
8 x,-y+1/2,z+1/2
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 0.01150 0.01010 0.01100 0.00000 0.00000 0.00010
C 0.00980 0.01070 0.00870 0.00000 0.00000 0.00000
O1 0.02060 0.01160 0.01830 0.00000 0.00000 0.00280
O2 0.01100 0.01810 0.02160 0.00320 0.00110 -0.00330
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
Pb Pb2+ 4 c 0.25 0.41702(7) 0.24560(12) 1 d
C C4+ 4 c 0.25 0.76221(11) 0.08718(15) 1 d
O1 O2- 4 c 0.25 0.91299(14) 0.09649(20) 1 d
O2 O2- 8 d 0.46445(14) 0.68597(9) 0.08893(14) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2
C4+ 4
O2- -2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011016
