#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011812.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_9011812
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of basic lead carbonates. III. Crystal structures of
 Pb3O2(CO3) and NaPb2(OH)(CO3)2
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1077
_journal_page_last               1087
_journal_paper_doi               10.1180/002646100549896
_journal_volume                  64
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_structural     Pb3O2(CO3)
_chemical_formula_sum            'C O5 Pb3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   22.194
_cell_length_b                   9.108
_cell_length_c                   5.7405
_cell_formula_units_Z            8
_cell_volume                     1160.402
_database_code_amcsd             0014552
_exptl_crystal_density_diffrn    8.169
_cod_original_cell_volume        1160.401
_cod_original_formula_sum        'Pb3 C O5'
_cod_database_code               9011812
_amcsd_formula_title             Pb3O2(CO3)
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-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
Pb1 0.00590 0.00890 0.00970 0.00000 0.00100 0.00000
Pb2 0.00470 0.01220 0.01200 0.00000 -0.00140 0.00000
Pb3 0.01880 0.00830 0.01240 -0.00770 0.00070 -0.00010
Pb4 0.01680 0.01500 0.01030 -0.00990 -0.00100 -0.00040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.42738 0.25000 0.78280 0.00820
Pb2 0.18557 -0.25000 0.78550 0.00960
Pb3 0.32522 -0.04870 0.78450 0.01320
Pb4 0.06986 0.02260 0.78210 0.01400
C1 -0.03600 -0.25000 0.74100 0.01200
C2 0.20700 0.25000 0.79900 0.01800
O1 0.12790 -0.09700 0.53200 0.00800
O2 0.12880 -0.09800 0.03400 0.00600
O3 0.14600 0.25000 0.78500 0.01500
O4 0.02300 -0.25000 0.78700 0.01200
O5 -0.06120 -0.12500 0.71000 0.02200
O6 0.23600 0.12700 0.78600 0.04100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014552
