data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0014633
_chemical_compound_source '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 3159.592
_exptl_crystal_density_diffrn      1.869
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_space_group_symop_operation_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_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
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