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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009842.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_9009842
_chemical_name 'Orschallite'
loop_
_publ_author_name
'Weidenthaler C'
'Tillmanns E'
'Hentschel G'
_journal_name_full "Mineralogy and Petrology"
_journal_volume 48
_journal_year 1993
_journal_page_first 167
_journal_page_last 177
_publ_section_title
;
 Orschallite, Ca3(SO3)2SO4*12H2O, a new
 calcium-sulfite-sulfate-hydrate mineral
 Locality: Hannebacher Ley, Hannebach, Eifel, Germany
;
_chemical_formula_sum 'Ca3 S3 O22 H24'
_cell_length_a 11.350
_cell_length_b 11.350
_cell_length_c 28.321
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3159.591
_symmetry_space_group_name_H-M 'R -3 c'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_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