data_global
_chemical_name_mineral 'Lazurite'
loop_
_publ_author_name
'Rastsvetaeva R K'
'Bolotina N B'
'Sapozhnikov A N'
'Kashaev A A'
'Schoenleber A'
'Chapuis G'
_journal_name_full 'Crystallography Reports'
_journal_volume 47 
_journal_year 2002
_journal_page_first 404
_journal_page_last 407
_publ_section_title
;
 Average structure of cubic lazurite with a three-dimensional incommensurate
 modulation
;
_database_code_amcsd 0012380
_chemical_compound_source 'Malo-Bystrinskoe deposit, Lake Baikal region, Russia'
_chemical_formula_sum 'Na3.172 Ca.828 (Si3 Al3) S1.022 O13.76 Cl.048'
_cell_length_a 9.077
_cell_length_b 9.077
_cell_length_c 9.077
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 747.871
_exptl_crystal_density_diffrn      2.336
_symmetry_space_group_name_H-M 'P 2 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,-x,y'
  '-z,x,-y'
  'z,-x,-y'
  'z,x,y'
  'y,-z,-x'
  '-y,-z,x'
  '-y,z,-x'
  'y,z,x'
  '-x,y,-z'
  'x,-y,-z'
  '-x,-y,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
Na1   0.25850   0.25850   0.25850   0.44000   0.05573
Na2   0.20190   0.20190   0.20190   0.24000   0.03926
Na3   0.32530   0.32530   0.32530   0.32000   0.07219
Na4   0.68720   0.68720   0.68720   0.37000   0.08359
NaM   0.75470   0.75470   0.75470   0.21600   0.06459
CaM   0.75470   0.75470   0.75470   0.14400   0.06459
Ca   0.81500   0.81500   0.81500   0.27000   0.06333
Si1   0.50000   0.24990   0.00000   0.50000   0.04053
Al1   0.50000   0.24990   0.00000   0.50000   0.04053
Si2   0.50000   0.00000   0.24990   0.50000   0.04559
Al2   0.50000   0.00000   0.24990   0.50000   0.04559
S1   0.00000   0.00000   0.00000   0.51000   0.11779
S2   0.50000   0.50000   0.50000   0.37000   0.10259
OS1   0.89960   0.89960   0.89960   0.51000   0.14438
OS2   0.39300   0.39300   0.39300   0.37000   0.13172
S3   0.15220   0.50000   0.50000   0.05600   0.24444
Cl3   0.15220   0.50000   0.50000   0.00400   0.24444
S4   0.25890   0.00000   0.00000   0.06600   0.11019
Cl4   0.25890   0.00000   0.00000   0.00400   0.11019
S5   0.26830   0.50000   0.50000   0.02600   0.13045
Cl5   0.26830   0.50000   0.50000   0.00400   0.13045
S6   0.14710   0.00000   0.00000   0.04600   0.14692
Cl6   0.14710   0.00000   0.00000   0.00400   0.14692
O1   0.35090   0.35120   0.01630   1.00000   0.09879
O2*   0.14660   0.14640   0.53550   0.68000   0.05446
O2*   0.15080   0.15210   0.45020   0.32000   0.04053