data_global
_chemical_name_mineral 'Jasmundite'
loop_
_publ_author_name
'Ilinets A M'
'Bikbau M Y'
'Nudelman B I'
'Bolotina N B'
_journal_name_full 'Kristallografiya'
_journal_volume 34 
_journal_year 1989
_journal_page_first 71
_journal_page_last 77
_publ_section_title
;
 The peculiarities of the atomic-structure of alinite and jasmundite
;
_database_code_amcsd 0020211
_chemical_formula_sum '(Ca10.34 Mg.66) Si4 O18 S'
_cell_length_a 10.452
_cell_length_b 10.452
_cell_length_c 8.6977
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 950.174
_exptl_crystal_density_diffrn      3.016
_symmetry_space_group_name_H-M 'I 4/m m m'
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'
  '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'
  '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'
  '-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'
  '-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_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.00000   0.24959   0.30015   0.94000   0.02153
Mg1   0.00000   0.24959   0.30015   0.06000   0.02153
Ca2   0.00000   0.00000   0.00000   0.88000   0.00684
Mg2   0.00000   0.00000   0.00000   0.12000   0.00684
Ca3   0.00000   0.50000   0.00000   0.97000   0.01203
Mg3   0.00000   0.50000   0.00000   0.03000   0.01203
Si   0.21042   0.21042   0.00000   1.00000   0.00773
O1   0.17950   0.36370   0.00000   1.00000   0.01494
O2   0.14470   0.14470   0.15070   1.00000   0.01191
O3   0.00000   0.50000   0.25000   1.00000   0.02508
S   0.00000   0.00000   0.50000   1.00000   0.01406