data_global _amcsd_formula_title 'NaKAl2O(AsO4)2' loop_ _publ_author_name 'Ben Yahia H' 'Nilges T' 'Rodewald U C' 'Pottgen R' _journal_name_full 'Materials Research Bulletin' _journal_volume 45 _journal_year 2010 _journal_page_first 2017 _journal_page_last 2023 _publ_section_title ; New arsenates (V) NaKAl2O(AsO4)2 and Na2KAl3(AsO4)4 ; _database_code_amcsd 0020627 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na K Al2 As2 O9' _cell_length_a 8.2368 _cell_length_b 5.5228 _cell_length_c 17.0160 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 774.061 _exptl_crystal_density_diffrn 3.517 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na 0.58960 0.25000 0.36500 0.02990 K 0.45218 0.75000 0.23191 0.02210 Al1 0.78193 0.75000 0.06151 0.00620 Al2 0.50000 0.00000 0.00000 0.00500 As1 0.69010 0.25000 0.14812 0.00598 As2 0.17059 0.75000 0.05973 0.00560 O1 0.59800 0.25000 0.23320 0.01890 O2 0.80960 0.00370 0.13400 0.01130 O3 0.54240 0.25000 0.07610 0.00640 O4 0.27130 -0.00010 0.02605 0.00810 O5 0.16960 0.75000 0.15550 0.02200 O6 0.98520 0.75000 0.01980 0.00970 O7 0.55710 0.75000 0.06339 0.00560 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 Na 0.04750 0.02350 0.01870 0.00000 -0.00450 0.00000 K 0.01830 0.03120 0.01670 0.00000 -0.00490 0.00000 Al1 0.00410 0.00470 0.00960 0.00000 -0.00050 0.00000 Al2 0.00410 0.00240 0.00840 -0.00020 -0.00130 0.00040 As1 0.00714 0.00462 0.00620 0.00000 -0.00132 0.00000 As2 0.00356 0.00547 0.00776 0.00000 0.00105 0.00000 O1 0.02210 0.02630 0.00850 0.00000 0.00460 0.00000 O2 0.01150 0.00690 0.01550 0.00430 -0.00520 -0.00270 O3 0.00700 0.00500 0.00720 0.00000 -0.00330 0.00000 O4 0.00560 0.00420 0.01460 -0.00120 0.00080 0.00170 O5 0.01730 0.04500 0.00410 0.00000 0.00080 0.00000 O6 0.00340 0.01040 0.01530 0.00000 -0.00120 0.00000 O7 0.00480 0.00420 0.00780 0.00000 -0.00160 0.00000