data_global _chemical_name_mineral 'Alum-(K)' loop_ _publ_author_name 'Nyburg S C' 'Steed J' 'Aleksovska S' 'Petrusevski V M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 56 _journal_year 2000 _journal_page_first 204 _journal_page_last 209 _publ_section_title ; Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 296 K ; _database_code_amcsd 0009911 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K Al S2 O20 H24' _cell_length_a 12.1640 _cell_length_b 12.1640 _cell_length_c 12.1640 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1799.821 _exptl_crystal_density_diffrn 1.751 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+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 K 0.50000 0.50000 0.50000 1.00000 0.04920 Al 0.00000 0.00000 0.00000 1.00000 0.02080 S 0.30764 0.30764 0.30764 1.00000 0.02650 O3 0.23898 0.23898 0.23898 0.69700 0.06330 O3A 0.37490 0.37490 0.37490 0.30300 0.08200 O4 0.26480 0.42078 0.30973 0.69700 0.04790 O4A 0.28530 0.20420 0.36430 0.30300 0.05010 O1 0.15176 0.01980 -0.01855 1.00000 0.03080 O2 0.04633 0.13357 0.30258 1.00000 0.04170 H11 0.17520 0.03500 -0.06830 1.00000 0.04400 H12 0.19800 0.02500 0.03800 1.00000 0.06100 H21 0.10400 0.16000 0.29900 1.00000 0.07700 H22 0.00800 0.18400 0.29000 1.00000 0.06000 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 K 0.04920 0.04920 0.04920 0.01040 0.01040 0.01040 Al 0.02080 0.02080 0.02080 -0.00040 -0.00040 -0.00040 S 0.02650 0.02650 0.02650 0.00370 0.00340 0.00370 O3 0.06330 0.06330 0.06330 -0.01210 -0.01210 -0.01210 O3A 0.08200 0.08200 0.08200 -0.02800 -0.02800 -0.02800 O4 0.06200 0.03780 0.04400 0.02130 0.02120 0.01150 O4A 0.04800 0.03700 0.06600 0.01200 0.02300 0.02700 O1 0.02370 0.03850 0.03030 -0.00460 0.00130 0.00130 O2 0.04430 0.03960 0.04130 0.00080 -0.00500 -0.00520