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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007505.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_9007505
loop_
_publ_author_name
'Sabelli, C.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of serpierite
 Locality: Laurion mine, Greece
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1214
_journal_page_last               1221
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Ca Cu2.64 H12 O17 S2 Zn1.36'
_chemical_name_mineral           Serpierite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.36
_cell_angle_gamma                90
_cell_length_a                   22.186
_cell_length_b                   6.250
_cell_length_c                   21.853
_cell_volume                     2781.812
_exptl_crystal_density_diffrn    3.080
_[local]_cod_chemical_formula_sum_orig 'Ca (Cu2.64 Zn1.36) S2 O17 H12'
_cod_database_code               9007505
_amcsd_database_code             AMCSD#0009274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.24230 0.91530 0.14790 1.00000 0.01773
Cu1 0.00100 0.25720 0.00290 0.66000 0.02178
Zn1 0.00100 0.25720 0.00290 0.34000 0.02178
Cu2 0.99570 0.00420 0.12410 0.66000 0.02495
Zn2 0.99570 0.00420 0.12410 0.34000 0.02495
Cu3 0.99660 0.50640 0.12400 0.66000 0.02432
Zn3 0.99660 0.50640 0.12400 0.34000 0.02432
Cu4 0.00000 0.75610 0.25000 0.66000 0.02153
Zn4 0.00000 0.75610 0.25000 0.34000 0.02153
Cu5 0.00000 0.25770 0.25000 0.66000 0.02596
Zn5 0.00000 0.25770 0.25000 0.34000 0.02596
S1 0.15030 0.19580 0.22690 1.00000 0.01634
S2 0.35260 0.30270 0.01020 1.00000 0.01874
O1 0.32920 0.63100 0.20200 1.00000 0.02330
O2 0.16240 0.01100 0.18950 1.00000 0.03293
O3 0.08110 0.25150 0.19750 1.00000 0.03635
O4 0.19360 0.37080 0.23030 1.00000 0.03458
O5 0.42370 0.27280 0.04020 1.00000 0.02546
O6 0.16270 0.05080 0.05180 1.00000 0.03116
O7 0.18080 0.39420 0.00800 1.00000 0.04876
O8 0.33380 0.41900 0.05930 1.00000 0.03736
Wat9 0.18360 0.59680 0.11970 1.00000 0.02292
Wat10 0.29840 0.82220 0.07620 1.00000 0.04319
Wat11 0.30870 0.22420 0.15780 1.00000 0.04534
O-H12 0.04050 -0.00340 0.06460 1.00000 0.01507
O-H13 0.04240 0.51580 0.06330 1.00000 0.01203
O-H14 0.04180 0.76630 0.17800 1.00000 0.02039
O-H15 0.45120 0.77230 0.07350 1.00000 0.02204
O-H16 0.45550 0.52200 0.18920 1.00000 0.01735
O-H17 0.45430 -0.00620 0.18900 1.00000 0.01760