data_global
_chemical_name_mineral 'Lazurite'
loop_
_publ_author_name
'Hassan I'
'Peterson R C'
'Grundy H D'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 41 
_journal_year 1985
_journal_page_first 827
_journal_page_last 832
_publ_section_title
;
 The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the
 sodalite group
;
_database_code_amcsd 0010009
_chemical_compound_source 'Sary-Sang, Afghanistan'
_chemical_formula_sum 'Na3.12 Ca.8 Mg.36 Al2.97 Si3.03 O15.12 S'
_cell_length_a 9.105
_cell_length_b 9.105
_cell_length_c 9.105
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 754.814
_exptl_crystal_density_diffrn      2.428
_symmetry_space_group_name_H-M 'P -4 3 n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,x,-y'
  '-y,z,-x'
  '-x,y,-z'
  '1/2+x,1/2-z,1/2-y'
  '1/2+z,1/2-y,1/2-x'
  '1/2+y,1/2-x,1/2-z'
  '1/2+x,1/2+z,1/2+y'
  '1/2+z,1/2+y,1/2+x'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '-y,-z,x'
  '-x,-y,z'
  'z,-x,-y'
  'y,-z,-x'
  'x,-y,-z'
  '1/2-x,1/2+z,1/2-y'
  '1/2-z,1/2+y,1/2-x'
  '1/2-y,1/2+x,1/2-z'
  '1/2-x,1/2-z,1/2+y'
  '1/2-z,1/2-y,1/2+x'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  'y,z,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
Na1   0.17800   0.17800   0.17800   0.35000   0.05200
Na2   0.23100   0.23100   0.23100   0.21000   0.04100
Ca2   0.23100   0.23100   0.23100   0.20000   0.04100
Mg2   0.23100   0.23100   0.23100   0.09000   0.04100
Na3   0.30500   0.30500   0.30500   0.22000   0.03500
Al   0.25000   0.00000   0.50000   0.99000   0.03400
Si   0.25000   0.00000   0.50000   0.01000   0.03400
Si   0.25000   0.50000   0.00000   1.00000   0.03900
O1   0.13300   0.14700   0.54500   0.50000   0.03900
O2   0.15700   0.15800   0.47400   0.50000   0.03900
O3   0.59800   0.59800   0.59800   0.78000   0.21200
S   0.00000   0.00000   0.00000   1.00000   0.16800
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
Al 0.06200 0.01900 0.01900 0.00000 0.00000 0.00000
Si 0.06200 0.01900 0.01900 0.00000 0.00000 0.00000
Si 0.01300 0.05200 0.05200 0.00000 0.00000 0.00000