data_global
_chemical_name_mineral 'Sodalite'
loop_
_publ_author_name
'Han S'
'Smith J V'
'Pluth J J'
'Richardson J W'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 2 
_journal_year 1990
_journal_page_first 787
_journal_page_last 798
_publ_section_title
;
 Crystal structure of MAPO-20 sodalite: theoretical analysis
 of three-color ordering of Mg, Al and P in a sodalite unit
 Sample: X-ray refinement
;
_database_code_amcsd 0006395
_chemical_formula_sum 'P Al O4'
_cell_length_a 9.0437
_cell_length_b 9.0437
_cell_length_c 9.0437
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 739.671
_exptl_crystal_density_diffrn      1.643
_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_U_iso_or_equiv
P   0.25000   0.50000   0.00000   0.03090
Al   0.25000   0.00000   0.50000   0.02510
O  -0.00330   0.65620   0.63540   0.09050
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
P 0.01250 0.04020 0.04020 0.00000 0.00000 0.00000
Al 0.01900 0.02820 0.02820 0.00000 0.00000 0.00000
O 0.16600 0.05300 0.05500 0.02400 0.01100 0.01600