data_global _chemical_name_mineral 'Dwornikite' loop_ _publ_author_name 'Talla D' 'Balla M' 'Aicher C' 'Lengauer C L' 'Wildner M' _journal_name_full 'American Mineralogist' _journal_volume 105 _journal_year 2020 _journal_page_first 1472 _journal_page_last 1489 _publ_section_title ; Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars ; _database_code_amcsd 0020995 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni S O5 H2' _cell_length_a 6.8290 _cell_length_b 7.6047 _cell_length_c 7.4626 _cell_angle_alpha 90 _cell_angle_beta 117.749 _cell_angle_gamma 90 _cell_volume 342.981 _exptl_crystal_density_diffrn 3.346 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 0.00000 0.50000 0.00000 0.00639 S 0.00000 0.15664 0.25000 0.00579 O1 0.17289 0.04649 0.40331 0.01205 O2 0.10307 0.26994 0.15466 0.01011 O3 0.00000 0.63135 0.25000 0.00883 H 0.10800 0.69400 0.29600 0.02000 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 Ni 0.00572 0.00692 0.00624 -0.00025 0.00253 0.00018 S 0.00441 0.00591 0.00668 0.00000 0.00229 0.00000 O1 0.00710 0.01420 0.01360 0.00370 0.00380 0.00690 O2 0.00950 0.00950 0.01350 0.00135 0.00710 0.00430 O3 0.00790 0.01030 0.00820 0.00000 0.00370 0.00000