#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009513
loop_
_publ_author_name
'Steele I M'
'Pluth J J'
'Stanley C J'
_publ_section_title
;
 Crystal structure of barstowite (3PbCl2PbCO3H2O)
 Locality: Bounds Cliff, St Endellion, Cornwall
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              901
_journal_page_last               907
_journal_volume                  63
_journal_year                    1999
_chemical_formula_sum            'Pb4 Cl6 C O4 H2'
_chemical_name_mineral           Barstowite
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.829
_cell_angle_gamma                90
_cell_length_a                   4.2023
_cell_length_b                   9.2020
_cell_length_c                   16.6608
_cell_volume                     643.938
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.26090 0.75000 0.04150 0.02730
Pb2 0.25420 0.75000 0.51160 0.02850
Pb3 0.81000 0.50960 0.26820 0.01890
Cl1 0.28920 0.75000 0.21890 0.01870
Cl2 0.76900 0.53090 0.08790 0.02080
Cl3 0.74430 0.75000 0.39570 0.01950
Cl4 0.76180 0.55020 0.58580 0.02140
C 0.41600 0.25000 0.24570 0.01600
O1 0.67500 0.25000 0.28750 0.02100
O2 0.75300 0.75000 -0.06320 0.01900
O3 0.29300 0.37290 0.22290 0.01800
H 0.74920 0.66400 -0.09690 ?
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 0.02230 0.03290 0.02660 0.00000 0.00030 0.00000
Pb2 0.02240 0.03360 0.02960 0.00000 0.00100 0.00000
Pb3 0.01870 0.01340 0.02460 -0.00080 -0.00090 -0.00180
Cl1 0.01900 0.01600 0.02100 0.00000 -0.00200 0.00000
Cl2 0.02300 0.02000 0.01900 0.00100 0.00080 0.00140
Cl3 0.02500 0.01700 0.01600 0.00000 0.00100 0.00000
Cl4 0.02400 0.01800 0.02200 0.00300 -0.00370 0.00070
C 0.01300 0.01200 0.02300 0.00000 0.01500 0.00000
O1 0.01400 0.01500 0.03400 0.00000 -0.00500 0.00000
O2 0.02200 0.01700 0.01600 0.00000 -0.00100 0.00000
O3 0.02000 0.01000 0.02400 0.00300 0.00000 0.00200