data_global _chemical_name_mineral 'Chlorothionite' loop_ _publ_author_name 'Giacovazzo C' 'Scandale E' 'Scordari F' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 144 _journal_year 1976 _journal_page_first 226 _journal_page_last 237 _publ_section_title ; The crystal structure of chlorotionite, CuK2Cl2SO4 ; _database_code_amcsd 0010784 _chemical_compound_source '1906 eruption of Vesuvius, Italy' _chemical_formula_sum 'Cu K2 Cl2 S O4' _cell_length_a 7.732 _cell_length_b 6.078 _cell_length_c 16.292 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 765.644 _exptl_crystal_density_diffrn 2.678 _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 Cu 0.62120 0.75000 0.46150 0.01963 K1 0.38210 0.25000 0.28080 0.02862 K2 0.11930 0.75000 0.40500 0.01912 Cl1 0.60260 0.25000 0.45150 0.02153 Cl2 0.84020 0.75000 0.55260 0.01976 S 0.62960 0.75000 0.30240 0.01355 O1 0.77580 0.75000 0.36290 0.02394 O2 0.63240 0.94810 0.25180 0.02001 O3 0.47520 0.75000 0.35870 0.02153 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 Cu 0.01181 0.03275 0.01479 0.00000 0.00000 0.00000 K1 0.01575 0.02077 0.04841 0.00000 0.00255 0.00000 K2 0.01726 0.02059 0.02017 0.00000 -0.00064 0.00000 Cl1 0.01726 0.02938 0.01748 0.00000 -0.00255 0.00000 Cl2 0.01908 0.02134 0.01883 0.00000 -0.00447 0.00000 S 0.01090 0.01516 0.01479 0.00000 -0.00128 0.00000 O1 0.00848 0.04304 0.01883 0.00000 0.00064 0.00000 O2 0.02635 0.01123 0.02286 -0.00024 -0.00383 -0.00351 O3 0.00939 0.03930 0.01614 0.00000 0.00319 0.00000