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 Mg0.86Fe0.14 ; _database_code_amcsd 0021009 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Mg.862 Fe.138) S O5 H2' _cell_length_a 6.9379 _cell_length_b 7.6213 _cell_length_c 7.6634 _cell_angle_alpha 90 _cell_angle_beta 118.138 _cell_angle_gamma 90 _cell_volume 357.319 _exptl_crystal_density_diffrn 2.653 _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_occupancy _atom_site_U_iso_or_equiv Mg 0.00000 0.50000 0.00000 0.86200 0.00896 Fe 0.00000 0.50000 0.00000 0.13800 0.00896 S 0.00000 0.15459 0.25000 1.00000 0.00791 O1 0.17509 0.04446 0.39481 1.00000 0.01478 O2 0.09221 0.26771 0.15040 1.00000 0.01334 O3 0.00000 0.63647 0.25000 1.00000 0.01221 H 0.09700 0.69800 0.28500 1.00000 0.03200 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 0.00807 0.00934 0.00883 -0.00042 0.00346 0.00055 Fe 0.00807 0.00934 0.00883 -0.00042 0.00346 0.00055 S 0.00630 0.00778 0.00892 0.00000 0.00298 0.00000 O1 0.00940 0.01620 0.01610 0.00412 0.00394 0.00700 O2 0.01350 0.01190 0.01730 0.00142 0.00950 0.00529 O3 0.01170 0.01340 0.01180 0.00000 0.00580 0.00000