data_global _amcsd_formula_title 'Cd.61Al11O17.11' 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 = 1.22 ; _database_code_amcsd 0009851 _chemical_formula_sum 'Cd.615 Al11 O17.111' _cell_length_a 5.5869 _cell_length_b 5.5869 _cell_length_c 22.370 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 604.698 _exptl_crystal_density_diffrn 3.513 _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 CdC 0.86044 0.13960 0.25000 0.12900 ? CdD 0.83617 0.16380 0.26124 0.02300 ? CdE 0.73583 0.33200 0.25000 0.01100 ? CdF 0.79815 0.29260 0.25000 0.00400 ? Al1 -0.16795 -0.33590 0.10711 0.96300 0.00550 Al2 0.33333 0.66667 0.02501 1.00000 0.00410 Al3 0.33333 0.66667 0.17632 1.00000 0.00750 Al4 0.00000 0.00000 0.00000 1.00000 0.00440 Al5 -0.16019 -0.32038 0.17540 0.03700 0.00550 O1 0.15714 0.31428 0.05028 1.00000 0.00530 O2 0.50234 0.49766 0.14684 1.00000 0.00710 O3 0.66667 0.33333 0.05578 1.00000 0.00550 O4 0.00000 0.00000 0.14368 1.00000 0.00490 O5 0.27774 -0.27774 0.25000 0.33333 ? 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 CdC 0.06250 0.06250 0.02130 0.03760 0.00000 0.00000 CdD 0.03522 0.03522 0.01369 -0.00866 0.00000 0.00000 CdE 0.07839 0.07839 0.00761 0.01007 0.00000 0.00000 CdF 0.04388 0.04388 0.03448 -0.00747 0.00000 0.00000 Al1 0.00619 0.00619 0.00456 0.00310 0.00000 0.00000 Al2 0.00518 0.00518 0.00507 0.00260 0.00000 0.00000 Al3 0.00524 0.00431 0.00659 0.00215 -0.00011 -0.00027 Al4 0.06274 0.06274 0.00380 0.02574 0.00000 0.00000 Al5 0.00652 0.00402 0.00558 0.00200 -0.00005 -0.00005 O1 0.00524 0.00431 0.00659 0.00215 -0.00011 -0.00027 O2 0.00404 0.00404 0.00456 0.00203 0.00000 0.00000 O3 0.00817 0.00817 0.00380 0.00409 0.00000 0.00000 O4 0.00471 0.00471 0.00406 0.00235 0.00000 0.00000 O5 0.00549 0.00549 0.01065 0.00232 0.00005 -0.00005