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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009518.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_9009518
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of basic lead carbonates
 II. Crystal structure of synthetic `plumbonacrite'
 Locality: synthetic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1069
_journal_page_last               1075
_journal_paper_doi               10.1180/002646100549887
_journal_volume                  64
_journal_year                    2000
_chemical_formula_sum            'C3 H2 O12 Pb5'
_chemical_name_mineral           Plumbonacrite
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.0921
_cell_length_b                   9.0921
_cell_length_c                   24.923
_cell_volume                     1784.265
_exptl_crystal_density_diffrn    7.070
_cod_original_formula_sum        'Pb5 C3 (O12 H2)'
_cod_database_code               9009518
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,z
x-y,x,1/2+z
-y,-x,1/2+z
-y,x-y,z
x-y,-y,z
-x,-y,1/2+z
x,x-y,1/2+z
-x+y,-x,z
y,x,z
y,-x+y,1/2+z
-x+y,y,1/2+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 0.01500 0.01800 0.01200 0.00900 0.00000 0.00000
Pb2 0.02400 0.02400 0.00500 0.01190 0.00000 0.00000
Pb3 0.02100 0.02600 0.02300 0.01300 0.00000 0.00000
Pb4 0.03500 0.01000 0.01800 0.01750 0.00000 -0.00300
Pb5 0.02400 0.02400 0.06400 0.01190 0.00000 0.00000
Pb6 0.03100 0.05100 0.02200 0.01300 -0.00100 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb1 0.64630 0.00000 0.09310 1.00000 0.01480
Pb2 0.00000 0.00000 0.31710 1.00000 0.01740
Pb3 0.67810 0.00000 0.49900 1.00000 0.02270
Pb4 0.00000 0.24660 0.20000 1.00000 0.01840
Pb5 0.66667 0.33333 0.27980 1.00000 0.03710
Pb6 0.42650 0.07880 0.39140 0.50000 0.03800
C1 0.00000 0.00000 0.11000 1.00000 0.02000
C2 0.00000 0.00000 0.46500 1.00000 0.00700
C3 0.33333 0.66667 0.11200 1.00000 0.02000
C4 0.32300 0.32300 0.30200 1.00000 0.02000
C5 0.66667 0.33333 0.48600 1.00000 0.03000
O-H1 0.71100 0.00000 0.17710 1.00000 0.02000
O2 0.52500 0.19900 0.48140 1.00000 0.00800
O3 0.46900 0.46900 0.29440 1.00000 0.00500
O4 0.00000 0.13800 0.47760 1.00000 0.01900
O5 0.00000 0.00000 0.22000 1.00000 0.05000
O6 0.66667 0.33333 0.36600 1.00000 0.02000
O7 0.14300 0.00000 0.10200 1.00000 0.05200
O8 0.18500 0.32300 0.29950 1.00000 0.03400
O9 0.33200 -0.19000 0.12260 1.00000 0.03700
O-H10 0.64900 0.00000 0.40870 1.00000 0.01800