data_global _chemical_name_mineral 'Alunite' loop_ _publ_author_name 'Zema M' 'Callegari A M' 'Tarantino S C' 'Gasparini E' 'Ghigna P' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 613 _journal_page_last 623 _publ_section_title ; Thermal expansion of alunite up to dehydroxylation and collapse of the crystal structure Note: T = 200 C ; _database_code_amcsd 0018986 _chemical_compound_source 'Hungary' _chemical_formula_sum 'K.876 Na.071 H6.117 O14.039 Al2.916 S2' _cell_length_a 6.9806 _cell_length_b 6.9806 _cell_length_c 17.425 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 735.341 _exptl_crystal_density_diffrn 2.774 _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 KA 0.00000 0.00000 0.00000 0.87600 0.02000 NaA 0.00000 0.00000 0.00000 0.07100 0.02000 HA 0.00000 0.00000 0.00000 0.11700 0.02000 OA 0.00000 0.00000 0.00000 0.03900 0.02000 Al 0.00000 0.50000 0.50000 0.97200 0.00800 S 0.00000 0.00000 0.30215 1.00000 0.01000 O1 0.00000 0.00000 0.38517 1.00000 0.01700 O2 0.21847 -0.21847 -0.06042 1.00000 0.01400 O3 0.12604 -0.12604 0.14035 1.00000 0.01200 H 0.18350 -0.18350 0.11080 1.00000 0.03700 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 KA 0.02300 0.00000 0.01500 0.01100 0.00000 0.00000 NaA 0.02300 0.00000 0.01500 0.01100 0.00000 0.00000 HA 0.02300 0.00000 0.01500 0.01100 0.00000 0.00000 OA 0.02300 0.00000 0.01500 0.01100 0.00000 0.00000 Al 0.00600 0.00700 0.01200 0.00300 0.00000 0.00000 S 0.01000 0.00000 0.00500 0.00900 0.00000 0.00000 O1 0.02100 0.00000 0.00900 0.01000 0.00000 0.00000 O2 0.01700 0.01700 0.01400 0.01200 0.00100 0.00100 O3 0.00900 0.00900 0.01700 0.00400 0.00200 0.00200