data_global
_chemical_name_mineral 'Diaoyudaoite'
loop_
_publ_author_name
'Edstrom K'
'Thomas J O'
'Farrington G C'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 47 
_journal_year 1991
_journal_page_first 635
_journal_page_last 643
_publ_section_title
;
 Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina
 Sample: y = 0
 Note: anisoB's from ICSD
;
_database_code_amcsd 0009848
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na1.221 Al11 O17.111'
_cell_length_a 5.5929
_cell_length_b 5.5929
_cell_length_c 22.526
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 610.223
_exptl_crystal_density_diffrn      3.258
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-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   0.66667   0.33333   0.25000   0.72300 ?
Na2   0.89702  -0.89702   0.25000   0.16600 ?
Al1  -0.16798  -0.33596   0.10610   0.96300   0.00490
Al2   0.33333   0.66667   0.02482   1.00000   0.00380
Al3   0.33333   0.66667   0.17576   1.00000   0.00610
Al4   0.00000   0.00000   0.00000   1.00000   0.00430
Al5  -0.16045  -0.32090   0.17523   0.03700   0.00490
O1   0.15712   0.31424   0.04998   1.00000   0.00510
O2   0.50305   0.49695   0.14633   1.00000   0.00500
O3   0.66667   0.33333   0.05525   1.00000   0.00520
O4   0.00000   0.00000   0.14219   1.00000   0.00470
O5   0.33333   0.66667   0.25000   1.00000 ?
O6   0.83333   0.16667   0.25000   0.03700   0.00300
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
Na1 0.14607 0.14607 0.03830 0.07303 0.00000 0.00000
Na2 0.15902 0.15902 0.01003 -0.04754 0.00000 0.00000
Al1 0.00490 0.00415 0.00566 0.00208 0.00006 0.00006
Al2 0.00367 0.00367 0.00411 0.00184 0.00000 0.00000
Al3 0.00733 0.00733 0.00360 0.00367 0.00000 0.00000
Al4 0.00437 0.00437 0.00411 0.00219 0.00000 0.00000
Al5 0.00490 0.00415 0.00566 0.00208 0.00006 0.00006
O1 0.00609 0.00384 0.00540 0.00193 -0.00006 -0.00011
O2 0.00479 0.00479 0.00900 0.00208 0.00017 -0.00017
O3 0.00565 0.00565 0.00437 0.00283 0.00000 0.00000
O4 0.00429 0.00429 0.00566 0.00214 0.00000 0.00000
O5 0.07844 0.07844 0.00283 0.03922 0.00000 0.00000