data_global _chemical_name_mineral 'Melanterite' loop_ _publ_author_name 'Baur W H' _journal_name_full 'Acta Crystallographica' _journal_volume 17 _journal_year 1964 _journal_page_first 1167 _journal_page_last 1174 _publ_section_title ; On the crystal chemistry of salt hydrates. III. The determination of the crystal structure of FeSO4*7H2O (melanterite) ; _database_code_amcsd 0009289 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S O11 H14' _cell_length_a 14.072 _cell_length_b 6.503 _cell_length_c 11.041 _cell_angle_alpha 90 _cell_angle_beta 105.57 _cell_angle_gamma 90 _cell_volume 973.287 _exptl_crystal_density_diffrn 1.897 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 Fe1 0.00000 0.00000 0.00000 0.01900 Fe2 0.50000 0.50000 0.00000 0.01900 S 0.22670 0.47090 0.17630 0.01773 O1 0.20450 0.47050 0.03680 0.02533 O2 0.13710 0.53690 0.21160 0.02913 O3 0.30750 0.61570 0.22670 0.03166 O4 0.25560 0.26430 0.22470 0.02786 Ow1 0.11290 0.38530 0.43220 0.04686 Ow2 0.10050 0.95740 0.18220 0.03546 Ow3 0.03050 0.79370 0.43230 0.02913 Ow4 0.47970 0.45900 0.17970 0.03040 Ow5 0.43130 0.28500 0.44180 0.03420 Ow6 0.35360 0.85940 0.44040 0.03166 Ow7 0.36370 0.00480 0.11420 0.03420 H1 0.14800 0.25900 0.46100 ? H2 0.12600 0.42800 0.35400 ? H3 0.12400 0.81700 0.19600 ? H4 0.15600 0.05100 0.19800 ? H5 0.09000 0.87000 0.46900 ? H6 0.97900 0.88700 0.38700 ? H7 0.42100 0.51400 0.19800 ? H8 0.53600 0.47500 0.25300 ? H9 0.37500 0.27500 0.36900 ? H10 0.41300 0.35900 0.50800 ? H11 0.29700 0.91000 0.46500 ? H12 0.33100 0.77600 0.36500 ? H13 0.31300 0.07700 0.14300 ? H14 0.33400 0.89400 0.05800 ? 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 Fe1 0.02048 0.01735 0.02063 -0.00134 0.00730 -0.00140 Fe2 0.01862 0.02250 0.01605 -0.00179 0.00438 0.00140 S 0.01676 0.01800 0.01834 -0.00045 0.00438 -0.00175 O1 0.02886 0.03171 0.01948 -0.00670 0.00803 0.00070 O2 0.02886 0.02935 0.03496 0.00625 0.01972 0.00456 O3 0.02700 0.03214 0.03152 -0.01295 0.00219 -0.01156 O4 0.02886 0.02164 0.03152 0.00759 0.00219 0.00666 Ow1 0.06051 0.05099 0.04355 0.03260 0.03798 0.01472 Ow2 0.03631 0.02678 0.03954 -0.00045 0.00146 0.00666 Ow3 0.02793 0.02228 0.03324 -0.00447 0.00365 0.00456 Ow4 0.02793 0.04435 0.01948 0.00000 0.00876 0.00280 Ow5 0.03910 0.03599 0.02808 0.01384 0.00803 0.00175 Ow6 0.02420 0.03663 0.03725 -0.00402 0.00511 -0.01472 Ow7 0.03817 0.02399 0.03954 0.00089 0.00657 -0.00666