#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011804.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_9011804
loop_
_publ_author_name
'Steele, I. M.'
'Pluth, J. J.'
'Livingstone, A.'
_publ_section_title
;
 Crystal structure of macphersonite (Pb4SO4(CO3)2(OH)2): comparison with leadhillite
 Locality: Leadhills-Wanlockhead orefield, Scotland
 Note: space group changed from Pcab to Pbca
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              451
_journal_page_last               459
_journal_volume                  62
_journal_year                    1998
_chemical_formula_sum            'C2 H2 O12 Pb4 S'
_chemical_name_mineral           Macphersonite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.242
_cell_length_b                   23.050
_cell_length_c                   10.383
_cell_volume                     2211.871
_[local]_cod_data_source_file    11408.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Pb4 S (O12 C2) H2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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 0.06550 0.44671 0.87282 0.01660
Pb2 0.39976 0.54944 0.88805 0.01640
Pb3 0.13688 0.83923 0.91390 0.01990
Pb4 0.53367 0.66070 0.65959 0.02380
S 0.26420 0.75620 0.61770 0.01750
O-H1 0.10000 0.35290 0.91600 0.02400
O2 0.38800 0.56540 0.63610 0.01600
O3 0.11200 0.42190 0.63750 0.01900
O4 0.17600 0.92550 0.73900 0.02300
O-H5 0.43800 0.64530 0.87000 0.02300
O6 0.18000 0.56560 0.74100 0.01800
O7 -0.18700 0.42330 0.97700 0.02200
O8 0.73400 0.69480 0.85100 0.03000
O9 0.41600 0.76480 0.64900 0.03700
O10 0.68200 0.56320 0.97400 0.01700
O11 0.23800 0.76500 0.47800 0.02800
O12 0.17200 0.79490 0.69100 0.04500
C1 0.24800 0.56480 0.63400 0.01100
C2 0.25100 0.92370 0.63300 0.01400
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 0.01110 0.01790 0.02080 0.00060 -0.00020 -0.00020
Pb2 0.01220 0.01820 0.01870 0.00030 -0.00050 0.00090
Pb3 0.01740 0.01800 0.02420 -0.00270 -0.00340 -0.00110
Pb4 0.01880 0.02220 0.03030 -0.00300 0.00240 0.00270
S 0.01100 0.01700 0.02500 -0.00100 -0.00200 -0.00100
OH1 0.01400 0.01400 0.04400 0.00700 -0.00600 -0.00100
O2 0.00300 0.02600 0.02000 0.00100 0.00100 -0.00200
O3 0.01200 0.03700 0.00600 -0.00300 0.00100 0.00000
O4 0.00900 0.04000 0.02000 0.00300 0.00200 -0.00400
OH5 0.02000 0.01500 0.03300 0.00200 0.00400 0.00100
O6 0.01100 0.02100 0.02200 0.00300 0.00400 0.00900
O7 0.01000 0.03100 0.02400 0.00300 -0.00500 -0.00100
O8 0.03300 0.02300 0.03600 -0.01000 0.00200 -0.00900
O9 0.01900 0.03300 0.05900 -0.01400 -0.01000 0.01100
O10 0.01400 0.01700 0.02000 0.00100 0.00800 -0.00200
O11 0.03500 0.02000 0.02800 0.00100 -0.00100 0.00100
O12 0.05900 0.05200 0.02300 0.02600 -0.00600 -0.01200
C1 0.01100 0.00100 0.02100 0.00000 0.00200 0.00000
C2 0.00800 0.01400 0.01900 -0.00300 0.00300 0.00600