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 = .21
 Note: anisoB's from ICSD
;
_database_code_amcsd 0009849
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na1.008 Cd.105 Al11 O17.111'
_cell_length_a 5.5921
_cell_length_b 5.5921
_cell_length_c 22.526
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 610.049
_exptl_crystal_density_diffrn      3.297
_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   0.09500 ?
CdB   0.78763  -0.78763   0.25000   0.03500 ?
Al1  -0.16771  -0.33542   0.10643   0.96300   0.00480
Al2   0.33333   0.66667   0.02479   1.00000   0.00390
Al3   0.33333   0.66667   0.17564   1.00000   0.00610
Al4   0.00000   0.00000   0.00000   1.00000   0.00440
Al5  -0.16365  -0.32730   0.17496   0.03700   0.00550
O1   0.15730   0.31460   0.04999   1.00000   0.00490
O2   0.50311   0.49689   0.14640   1.00000   0.00590
O3   0.66667   0.33333   0.05545   1.00000   0.00520
O4   0.00000   0.00000   0.14223   1.00000   0.00480
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 0.15494 0.15494 0.04062 0.07747 0.00000 0.00000
Na2 0.15898 0.15898 0.01003 -0.04753 0.00000 0.00000
CdB 0.18928 0.18928 0.03162 -0.08127 0.00000 0.00000
Al1 0.00479 0.00390 0.00566 0.00195 0.00011 0.00017
Al2 0.00378 0.00378 0.00411 0.00189 0.00000 0.00000
Al3 0.00699 0.00699 0.00437 0.00349 0.00000 0.00000
Al4 0.00443 0.00443 0.00437 0.00221 0.00000 0.00000
Al5 0.00479 0.00390 0.00566 0.00195 0.00011 0.00017
O1 0.00587 0.00368 0.00514 0.00184 -0.00011 -0.00017
O2 0.00467 0.00467 0.00848 0.00181 0.00028 -0.00028
O3 0.00570 0.00570 0.00386 0.00285 0.00000 0.00000
O4 0.00421 0.00421 0.00591 0.00210 0.00000 0.00000
O5 0.05953 0.05953 0.00411 0.02976 0.00000 0.00000