data_global
_amcsd_formula_title 'Na7.5Si6Al6O24S4.5*.5D2O'
loop_
_publ_author_name
'Tarling S E'
'Barnes P'
'Klinowski J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 44 
_journal_year 1988
_journal_page_first 128
_journal_page_last 135
_publ_section_title
;
 The structure and Si,Al distribution of the ultramarines
 Note: disordered synthetic counterpart to lazurite
 Note: occupancies changed to match formula
;
_database_code_amcsd 0009825
_chemical_formula_sum '(Na1.875 Si1.5) Al1.5 O6.125 S1.125 H.25'
_cell_length_a 9.0338
_cell_length_b 9.0338
_cell_length_c 9.0338
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 737.244
_exptl_crystal_density_diffrn      2.343
_symmetry_space_group_name_H-M 'I -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  'z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,z,y'
  '1/2+x,1/2+z,1/2+y'
  'z,y,x'
  '1/2+z,1/2+y,1/2+x'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  '-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,-z,y'
  '1/2-x,1/2-z,1/2+y'
  '-z,-y,x'
  '1/2-z,1/2-y,1/2+x'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
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
Na   0.18200   0.18200   0.18200   0.93750   0.24950
Si   0.25000   0.50000   0.00000   0.50000   0.00633
Al   0.25000   0.50000   0.00000   0.50000   0.00633
O1   0.35000   0.35000   0.01800   1.00000   0.05319
S   0.07900   0.00000   0.00000   0.37500   0.31030
WatD   0.18200   0.18200   0.18200   0.06250   0.14692