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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/9/01/40/9014064.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_9014064
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of leadhillite: Pb4(SO4)(CO3)2(OH)2
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              255
_journal_page_last               268
_journal_volume                  1990
_journal_year                    1990
_chemical_compound_source        'Iglesiente area, Sardinia, Italy'
_chemical_formula_sum            'C2 H2 O12 Pb4 S'
_chemical_name_mineral           Leadhillite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.46
_cell_angle_gamma                90
_cell_length_a                   9.11
_cell_length_b                   20.82
_cell_length_c                   11.59
_cell_volume                     2198.207
_database_code_amcsd             0014843
_exptl_crystal_density_diffrn    6.520
_cod_original_formula_sum        'Pb4 S C2 O12 H2'
_cod_database_code               9014064
loop_
_space_group_symop_operation_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
Pb1 0.41790 0.17890 0.10830 0.01077
Pb2 0.42950 0.43240 0.10340 0.01077
Pb3 0.41430 0.69340 0.09390 0.01140
Pb4 0.40650 0.93850 0.10320 0.01077
Pb5 0.62600 0.04790 0.32110 0.02976
Pb6 0.55840 0.28260 0.33800 0.01596
Pb7 0.53540 0.57360 0.31880 0.03521
Pb8 0.60780 0.83190 0.31870 0.01684
S1 0.23000 0.07370 0.48730 0.01494
S2 0.23840 0.31750 0.51320 0.01381
C1 0.25600 0.05700 0.15800 0.02026
C2 0.25700 0.31300 0.14600 0.01267
C3 0.25000 0.56300 0.12400 0.01393
C4 0.24900 0.80900 0.15500 0.04686
O1 0.07400 0.08700 0.46500 0.05319
O2 0.10000 0.28100 0.54100 0.01267
O3 0.30000 0.13800 0.47500 0.02660
O4 0.20800 0.38700 0.51200 0.02913
O5 0.28500 0.02400 0.41100 0.07092
O6 0.29200 0.29300 0.40000 0.02786
O7 0.24200 0.05500 0.61400 0.02660
O8 0.34600 0.30400 0.60600 0.02786
O9 0.18400 0.00500 0.15000 0.01520
O10 0.18300 0.25800 0.15200 0.02153
O11 0.18300 0.50700 0.12900 0.01773
O12 0.17200 0.75800 0.13900 0.01267
O13 0.39700 0.05700 0.15300 0.02660
O14 0.40100 0.31100 0.15100 0.01267
O15 0.39500 0.56200 0.12800 0.02026
O16 0.38900 0.80700 0.15200 0.02406
O17 0.18300 0.11400 0.16400 0.02280
O18 0.18300 0.36700 0.13100 0.02280
O19 0.17200 0.61700 0.11900 0.01267
O20 0.18100 0.86800 0.15100 0.01393
O-H1 0.46700 0.18400 0.29400 0.03040
O-H2 0.38600 0.44800 0.28800 0.02153
O-H3 0.38800 0.67100 0.28400 0.01773
O-H4 0.46800 0.93600 0.29000 0.01773