#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003814.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_9003814
loop_
_publ_author_name
'Bindi L'
'Menchetti S'
_publ_section_title
;
 Structural changes accompanying the phase transformation between leadhillite
 and susannite: a structural study by means of in situ high-temperature single-
 crystal X-ray diffraction
 Sample: Chah Mileh Mine, Anarak District, Esfahan Province, Iran
 Sample: T = 25C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1641
_journal_page_last               1647
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'C2 H2 O12 Pb4 S'
_chemical_name_mineral           Leadhillite
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.50
_cell_angle_gamma                90
_cell_length_a                   9.104
_cell_length_b                   20.792
_cell_length_c                   11.577
_cell_volume                     2191.331
_diffrn_ambient_temperature      298.15
_[local]_cod_chemical_formula_sum_orig 'Pb4 S C2 O12 H2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-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
Pb1a 0.41786 0.17889 0.10828 0.02532
Pb1b 0.42953 0.43245 0.10341 0.02627
Pb1c 0.41429 0.69339 0.09389 0.02514
Pb1d 0.40651 0.93851 0.10321 0.02416
Pb2a 0.62598 0.04793 0.32112 0.02337
Pb2b 0.55846 0.28260 0.33797 0.02450
Pb2c 0.53538 0.57362 0.31877 0.02629
Pb2d 0.60782 0.83185 0.31875 0.02696
SA 0.22970 0.07370 0.48790 0.04300
SB 0.23850 0.31750 0.51320 0.04580
CA 0.25500 0.05770 0.15830 0.01900
CB 0.25740 0.31270 0.14610 0.02200
CC 0.25130 0.56320 0.12350 0.02000
CD 0.24900 0.80980 0.15650 0.01800
O1a 0.07330 0.08680 0.46620 0.05600
O1b 0.10040 0.28110 0.54160 0.05600
O2a 0.30010 0.13780 0.47540 0.04700
O2b 0.20840 0.38660 0.51090 0.04900
O3a 0.28440 0.02480 0.41100 0.05500
O3b 0.29150 0.29270 0.39890 0.04900
O4a 0.24130 0.05500 0.61430 0.05000
O4b 0.34510 0.30450 0.60650 0.05000
O5a 0.18510 0.00490 0.15070 0.05300
O5b 0.18350 0.25830 0.15240 0.06000
O5c 0.18320 0.50830 0.13040 0.04600
O5d 0.17250 0.75810 0.13840 0.05500
O6a 0.39470 0.05640 0.15050 0.05900
O6b 0.40090 0.31030 0.14740 0.06100
O6c 0.39450 0.56210 0.12420 0.05200
O6d 0.38610 0.80610 0.14980 0.05900
O7a 0.18260 0.11370 0.16360 0.05600
O7b 0.18390 0.36640 0.13230 0.05600
O7c 0.17280 0.61600 0.11870 0.04900
O7d 0.18130 0.86720 0.15120 0.05100
O-Ha 0.46630 0.18400 0.29360 0.05400
O-Hb 0.38580 0.44810 0.28770 0.05200
O-Hc 0.38650 0.67140 0.28370 0.04700
O-Hd 0.46920 0.93540 0.29050 0.04800
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
Pb1a 0.02530 0.02520 0.02550 0.00020 0.00030 -0.00010
Pb1b 0.02620 0.02620 0.02640 -0.00040 0.00030 -0.00010
Pb1c 0.02530 0.02500 0.02510 -0.00010 0.00010 0.00020
Pb1d 0.02420 0.02430 0.02400 -0.00020 0.00040 0.00020
Pb2a 0.02330 0.02360 0.02320 0.00020 0.00010 0.00010
Pb2b 0.02460 0.02450 0.02450 0.00010 0.00010 0.00010
Pb2c 0.02600 0.02620 0.02670 0.00020 0.00030 -0.00010
Pb2d 0.02710 0.02690 0.02680 -0.00020 0.00020 0.00020
SA 0.04400 0.04100 0.04400 0.00200 0.00100 0.00100
SB 0.04500 0.04600 0.04600 -0.00200 0.00200 0.00400
CA 0.01400 0.02200 0.02000 0.00400 -0.00200 0.00100
CB 0.01800 0.02100 0.02700 -0.00100 -0.00200 -0.00100
CC 0.02000 0.01300 0.02900 0.00100 -0.00100 0.00100
CD 0.01600 0.02300 0.01400 0.00100 -0.00300 0.00200
O1a 0.05900 0.05600 0.05200 -0.00700 0.00200 0.00300
O1b 0.05700 0.06100 0.05100 0.00800 0.00200 0.00100
O2a 0.04500 0.04500 0.05100 0.00600 0.00200 -0.00200
O2b 0.05100 0.04100 0.05600 -0.00300 0.00100 0.00600
O3a 0.05200 0.05400 0.06000 -0.00600 -0.00100 -0.00100
O3b 0.04700 0.05000 0.05100 0.00700 -0.00200 0.00500
O4a 0.05000 0.05200 0.04700 0.00300 0.00100 0.00100
O4b 0.04600 0.05500 0.05000 -0.00700 -0.00400 -0.00500
O5a 0.05900 0.04300 0.05600 -0.00100 -0.00100 0.00700
O5b 0.06000 0.06600 0.05300 0.00500 -0.00100 0.00200
O5c 0.04700 0.04800 0.04300 0.00500 0.00800 0.00100
O5d 0.06000 0.05400 0.05300 0.00200 -0.00100 0.00300
O6a 0.05900 0.05200 0.06500 -0.00900 -0.01700 0.00600
O6b 0.05900 0.05400 0.06900 -0.00900 -0.01300 0.00200
O6c 0.05900 0.04500 0.05300 0.00100 -0.02300 0.00600
O6d 0.04700 0.05200 0.07900 -0.00100 -0.02100 0.00100
O7a 0.05600 0.05700 0.05400 0.00600 -0.00600 0.00100
O7b 0.06000 0.05600 0.05100 -0.00300 0.00300 -0.00100
O7c 0.05300 0.04600 0.04900 -0.01200 -0.00100 -0.00100
O7d 0.05900 0.05400 0.03800 -0.00100 -0.00500 -0.00400
OHa 0.04300 0.06300 0.05700 0.00300 -0.00500 0.00400
OHb 0.06300 0.04200 0.05000 -0.00100 0.00300 -0.00200
OHc 0.05300 0.04500 0.04200 -0.00300 0.00100 0.00300
OHd 0.03200 0.05200 0.06000 0.00200 0.00300 -0.00100