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#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013793.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_9013793
loop_
_publ_author_name
'Schofield, P. F.'
'Wilson, C. C.'
'Knight, K. S.'
'Kirk, C. A.'
_publ_section_title
;
 Proton location and hydrogen bonding in the hydrous lead copper
 sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6
 Locality: Leadhills, Lanarkshire, Scotland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              649
_journal_page_last               662
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'C H6 Cu2 O21 Pb5 S3'
_chemical_name_mineral           Caledonite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.085
_cell_length_b                   7.141
_cell_length_c                   6.563
_cell_volume                     941.311
_exptl_crystal_density_diffrn    5.692
_[local]_cod_chemical_formula_sum_orig 'Pb5 Cu2 S3 O21 C H6'
_cod_database_code               9013793
_amcsd_database_code             AMCSD#0006249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-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 0.00900 0.01600 0.01200 0.00000 0.00000 -0.00100
Pb2 0.01130 0.01070 0.01040 0.00230 -0.00100 -0.00100
Pb3 0.01140 0.00710 0.01200 -0.00070 0.00100 0.00200
Cu 0.00810 0.00700 0.00380 -0.00080 0.00140 -0.00100
S1 0.00600 0.00800 0.00700 0.00200 0.00100 -0.00100
S2 0.01000 0.00400 0.00700 0.00000 0.00000 -0.00400
O1 0.00800 0.01300 0.00800 -0.00600 0.00300 0.00100
O2 0.00700 0.00600 0.00700 -0.00100 0.00100 -0.00100
O3 0.00600 0.00800 0.00200 -0.00120 -0.00100 0.00100
O4 0.01500 0.01900 0.01900 0.00700 -0.00200 -0.00700
O5 0.03300 0.01900 0.01000 0.00000 0.00000 0.00800
O6 0.01200 0.01400 0.01600 0.00000 0.00000 -0.00600
O7 0.01800 0.01300 0.01500 0.00700 0.00300 -0.00100
O8 0.02700 0.01400 0.05000 -0.00900 0.01000 -0.01000
O9 0.02500 0.03900 0.01600 0.01000 -0.00300 0.00700
O10 0.01500 0.02700 0.01700 0.00300 0.00500 0.00400
O11 0.00600 0.01400 0.02600 -0.00200 -0.00400 -0.00100
O12 0.03200 0.01500 0.02600 0.00000 0.00000 -0.00800
C 0.00700 0.01200 0.00700 0.00000 0.00000 -0.00200
H1 0.05100 0.04100 0.04300 -0.01200 -0.03100 0.00200
H2 0.03800 0.03600 0.02500 -0.00400 0.00000 -0.00900
H3 0.03900 0.01600 0.03700 -0.00400 -0.00700 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 0.50000 0.09330 0.50000
Pb2 0.39950 0.41470 0.04010
Pb3 0.33870 0.88730 0.06980
Cu 0.25100 0.49200 0.30070
S1 0.33700 0.12360 0.55100
S2 0.50000 0.56000 0.54200
O1 0.16340 0.37020 0.33600
O2 0.33860 0.60650 0.26510
O3 0.27320 0.36180 0.04670
O4 0.44090 0.67960 0.53810
O5 0.50000 0.43500 0.72300
O6 0.50000 0.43200 0.35890
O7 0.28710 0.27320 0.56650
O8 0.30370 0.94750 0.50280
O9 0.37520 0.10930 0.73610
O10 0.38330 0.16910 0.37910
O11 0.44590 0.75550 0.05290
O12 0.50000 0.01300 0.14300
C 0.50000 0.84280 0.08150
H1 0.13650 341.00000 0.22200
H2 0.36660 0.63000 0.38500
H3 0.25120 0.24500 0.03800