#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009842.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_9009842
loop_
_publ_author_name
'Weidenthaler, C.'
'Tillmanns, E.'
'Hentschel, G.'
_publ_section_title
;
 Orschallite, Ca3(SO3)2SO4*12H2O, a new
 calcium-sulfite-sulfate-hydrate mineral
 Locality: Hannebacher Ley, Hannebach, Eifel, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              167
_journal_page_last               177
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'Ca3 H24 O22 S3'
_chemical_name_mineral           Orschallite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.350
_cell_length_b                   11.350
_cell_length_c                   28.321
_cell_volume                     3159.592
_exptl_crystal_density_diffrn    1.869
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig 'Ca3 S3 O22 H24'
_cod_original_cell_volume        3159.591
_cod_database_code               9009842
_amcsd_database_code             AMCSD#0013105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
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
Ca 0.01780 0.02210 0.01930 0.01110 -0.00030 -0.00060
S1 0.02020 0.02020 0.01570 0.01010 0.00000 0.00000
S2 0.01790 0.01790 0.02940 0.00900 0.00000 0.00000
O1 0.02770 0.01900 0.02740 0.01390 -0.00020 0.00050
Wat2 0.04180 0.02780 0.05460 0.01090 -0.02520 0.00470
Wat3 0.03020 0.04020 0.04060 0.01810 -0.00020 -0.00070
O4 0.02690 0.02690 0.02640 0.01350 0.00000 0.00000
O5 0.02550 0.02090 0.04040 0.00440 -0.00770 -0.00570
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 0.79664 0.00000 0.25000 1.00000 0.01925
S1 0.00000 0.00000 0.17258 1.00000 0.01874
S2 0.00000 0.00000 0.00000 1.00000 0.02166
O1 0.66707 0.21142 0.13729 1.00000 0.02368
Wat2 0.66070 0.99654 0.18561 1.00000 0.04306
Wat3 0.05881 0.48933 0.57787 1.00000 0.03673
O4 0.00000 0.00000 0.54872 0.50000 0.02672
O5 0.08455 0.13857 0.02043 0.50000 0.03204