data_global _chemical_name_mineral 'Alunite' loop_ _publ_author_name 'Majzlan J' 'Speziale S' 'Duffy T S' 'Burns P C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 33 _journal_year 2006 _journal_page_first 567 _journal_page_last 573 _publ_section_title ; Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6 ; _database_code_amcsd 0009047 _chemical_formula_sum 'S2 Al2.967 O14.063 K.805 Na.132 H6' _cell_length_a 6.9741 _cell_length_b 6.9741 _cell_length_c 17.190 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 724.074 _exptl_crystal_density_diffrn 2.819 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 S 0.00000 0.00000 0.30380 1.00000 0.00660 Al 0.00000 0.50000 0.50000 0.98900 0.00680 O1 0.00000 0.00000 0.38820 1.00000 0.01100 O2 0.21820 -0.21820 -0.05910 1.00000 0.00990 O3 0.12580 -0.12580 0.14000 1.00000 0.00860 K 0.00000 0.00000 0.00000 0.80500 0.01400 Na 0.00000 0.00000 0.00000 0.13200 0.01400 O4 0.00000 0.00000 0.00000 0.06300 0.01400 H 0.17800 -0.17800 0.11800 1.00000 0.03320 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 S 0.00670 0.00670 0.00650 0.00330 0.00000 0.00000 Al 0.00470 0.00590 0.00950 0.00230 0.00010 0.00000 O1 0.01330 0.01330 0.00620 0.00670 0.00000 0.00000 O2 0.01170 0.01170 0.00990 0.00840 -0.00040 0.00040 O3 0.00600 0.00600 0.01350 0.00280 0.00100 -0.00100 K 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000 Na 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000 O4 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000