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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001547.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_9001547
loop_
_publ_author_name
'Hawthorne, F. C.'
'Kimata, M.'
'Eby, R. K.'
_publ_section_title
;
 The crystal structure of spangolite, a complex copper sulfate sheet mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              649
_journal_page_last               652
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al Cl Cu6 H15 O19 S'
_chemical_name_mineral           Spangolite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.254
_cell_length_b                   8.254
_cell_length_c                   14.354
_cell_volume                     846.901
_exptl_crystal_density_diffrn    3.117
_[local]_cod_chemical_formula_sum_orig 'Cu6 S Cl Al O19 H15'
_cod_database_code               9001547
_amcsd_database_code             AMCSD#0001584
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+y,1/2+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
Cu1 0.09150 0.46490 0.00000 1.00000 0.01470
Cu2 0.79790 0.04050 -0.01320 1.00000 0.01370
S 0.00000 0.00000 -0.22460 1.00000 0.02830
Cl 0.33333 0.66667 0.14950 1.00000 0.03460
Al 0.66667 0.33333 -0.01430 1.00000 0.01220
O1 0.18350 0.03460 -0.25930 1.00000 0.05700
O2 0.00000 0.00000 -0.12170 1.00000 0.02120
O-h3 0.80860 0.24920 -0.08300 1.00000 0.01500
O-h4 0.52830 0.41210 0.05840 1.00000 0.01430
O-h5 0.29620 0.45170 -0.06180 1.00000 0.01580
O-h6 0.03640 0.21760 0.04840 1.00000 0.01400
O-H7A 0.55200 0.00710 0.25500 0.50000 0.04710
O-H7B 0.64400 0.09700 0.25000 0.50000 0.04710
H3 0.81000 0.25000 0.85000 1.00000 0.01200
H4 0.53000 0.41000 0.13000 1.00000 0.01200
H5 0.30000 0.45000 0.87000 1.00000 0.01200
H6 0.04000 0.22000 0.12000 1.00000 0.01200