data_global _chemical_name_mineral 'Krausite' loop_ _publ_author_name 'Graeber E J' 'Morosin B' 'Rosenzweig A' _journal_name_full 'American Mineralogist' _journal_volume 50 _journal_year 1965 _journal_page_first 1929 _journal_page_last 1936 _publ_section_title ; The crystal structure of krausite, KFe(SO4)2.H2O ; _database_code_amcsd 0000141 _chemical_formula_sum 'Fe K S2 O9 H2' _cell_length_a 7.908 _cell_length_b 5.152 _cell_length_c 8.988 _cell_angle_alpha 90 _cell_angle_beta 102.75 _cell_angle_gamma 90 _cell_volume 357.160 _exptl_crystal_density_diffrn 2.837 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.08920 0.25000 0.22770 K 0.57420 0.25000 0.21530 S1 0.66550 0.25000 0.65330 S2 0.15550 0.25000 0.88120 O1 0.74010 0.25000 0.51910 O2 0.47790 0.25000 0.62420 O3 0.72790 0.01710 0.74940 O4 0.06020 0.25000 0.00570 O5 0.34160 0.25000 0.93630 O6 0.10150 0.01540 0.78480 Wat7 0.10690 0.25000 0.45630 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 Fe 0.01521 0.01996 0.01003 0.00000 -0.00227 0.00000 K 0.01782 0.03964 0.02302 0.00000 -0.00177 0.00000 S1 0.01612 0.02023 0.01482 0.00000 -0.00370 0.00000 S2 0.01162 0.01773 0.01094 0.00000 -0.00153 0.00000 O1 0.03546 0.03527 0.01827 0.00000 0.00284 0.00000 O2 0.01815 0.03097 0.04483 0.00000 -0.01530 0.00000 O3 0.02961 0.02541 0.02320 0.01479 0.01142 0.01147 O4 0.02538 0.02629 0.00750 0.00000 -0.00525 0.00000 O5 0.01640 0.04378 0.02102 0.00000 -0.00940 0.00000 O6 0.02670 0.02480 0.02128 -0.01235 0.01440 -0.01164 Wat7 0.03410 0.03792 0.01249 0.00000 0.00056 0.00000