data_global _chemical_name_mineral 'Kieserite' loop_ _publ_author_name 'Talla D' 'Wildner M' _journal_name_full 'American Mineralogist' _journal_volume 104 _journal_year 2019 _journal_page_first 1732 _journal_page_last 1749 _publ_section_title ; Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg1.00Fe0.00 ; _database_code_amcsd 0021008 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg S O5 H2' _cell_length_a 6.9103 _cell_length_b 7.634 _cell_length_c 7.643 _cell_angle_alpha 90 _cell_angle_beta 118.002 _cell_angle_gamma 90 _cell_volume 355.992 _exptl_crystal_density_diffrn 2.582 _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 Mg 0.00000 0.50000 0.00000 0.00888 S 0.00000 0.15497 0.25000 0.00747 O1 0.17593 0.04489 0.39450 0.01366 O2 0.09189 0.26783 0.14938 0.01275 O3 0.00000 0.63513 0.25000 0.01115 H 0.10300 0.70200 0.29400 0.03300 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 Mg 0.00797 0.00918 0.00902 -0.00049 0.00361 0.00049 S 0.00592 0.00718 0.00885 0.00000 0.00308 0.00000 O1 0.00890 0.01470 0.01570 0.00380 0.00440 0.00640 O2 0.01250 0.01160 0.01680 0.00128 0.00910 0.00470 O3 0.01080 0.01190 0.01100 0.00000 0.00530 0.00000