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
 Note: anisoB's from ICSD
 Sample: y = .45
;
_database_code_amcsd 0009850
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na.774 Cd.222 Al11 O17.111'
_cell_length_a 5.5906
_cell_length_b 5.5906
_cell_length_c 22.519
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 609.532
_exptl_crystal_density_diffrn      3.342
_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   0.01700 ?
CdB   0.78763  -0.78763   0.25000   0.07400 ?
Al1  -0.16765  -0.33530   0.10661   0.96300   0.00460
Al2   0.33333   0.66667   0.02475   1.00000   0.00370
Al3   0.33333   0.66667   0.17577   1.00000   0.00600
Al4   0.00000   0.00000   0.00000   1.00000   0.00400
Al5  -0.16333  -0.32670   0.17345   0.03700   0.00460
O1   0.15728   0.31456   0.04983   1.00000   0.00490
O2   0.50314   0.49686   0.14646   1.00000   0.00590
O3   0.66667   0.33333   0.05539   1.00000   0.00510
O4   0.00000   0.00000   0.14212   1.00000   0.00450
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 0.19666 0.19666 0.06217 0.09833 0.00000 0.00000
Na2 0.15889 0.15889 0.01002 -0.04750 0.00000 0.00000
CdB 0.58569 0.58569 0.02492 -0.50411 0.00000 0.00000
Al1 0.00426 0.00342 0.00565 0.00171 0.00000 0.00000
Al2 0.00346 0.00346 0.00462 0.00173 0.00000 0.00000
Al3 0.00641 0.00641 0.00565 0.00321 0.00000 0.00000
Al4 0.00380 0.00380 0.00488 0.00190 0.00000 0.00000
Al5 0.00426 0.00342 0.00565 0.00171 0.00000 0.00000
O1 0.00544 0.00376 0.00565 0.00189 -0.00011 -0.00028
O2 0.00455 0.00455 0.00873 0.00171 0.00028 -0.00028
O3 0.00515 0.00515 0.00411 0.00258 0.00000 0.00000
O4 0.00400 0.00400 0.00591 0.00200 0.00000 0.00000
O5 0.05558 0.05558 0.00565 0.02779 0.00000 0.00000