data_global
_chemical_name_mineral 'Jasmundite'
loop_
_publ_author_name
'Dent Glasser L S'
'Lee C K'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 37 
_journal_year 1981
_journal_page_first 803
_journal_page_last 806
_publ_section_title
;
 The structure of jasmundite, Ca22(SiO4)8O4S2
;
_database_code_amcsd 0009735
_chemical_compound_source 'Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany'
_chemical_formula_sum 'Ca11 Si4 O18 S'
_cell_length_a 10.461
_cell_length_b 10.461
_cell_length_c 8.813
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 964.429
_exptl_crystal_density_diffrn      3.007
_symmetry_space_group_name_H-M 'I -4 m 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.24370   0.00000   0.19600   0.01431
Ca2   0.25830   0.00000   0.79110   0.01444
Ca3   0.50000   0.00000   0.00320   0.01001
Ca4   0.50000   0.50000   0.00000   0.00697
Si   0.21160   0.21160   0.50000   0.00583
O1   0.14460   0.14570   0.35230   0.00988
O2   0.36480   0.17950   0.50620   0.00861
O3   0.00000   0.50000   0.25000   0.03040
O4   0.00000   0.50000   0.75000   0.00887
S   0.00000   0.00000   0.00000   0.01722