data_global _chemical_name_mineral 'Melanterite' loop_ _publ_author_name 'Fronczek F R' 'Collins S N' 'Chan J Y' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _journal_page_first i26 _journal_page_last i27 _publ_section_title ; Refinement of ferrous sulfate heptahydrate (melanterite) with low-temperature CCD data Note: T = 120 K ; _database_code_amcsd 0010353 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S O11 H14' _cell_length_a 13.9969 _cell_length_b 6.4803 _cell_length_c 11.0211 _cell_angle_alpha 90 _cell_angle_beta 105.5959 _cell_angle_gamma 90 _cell_volume 962.853 _exptl_crystal_density_diffrn 1.918 _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 0.50000 0.50000 0.01048 Fe2 0.50000 0.50000 0.00000 0.01082 S1 0.22591 0.47057 0.17436 0.00979 O1 0.20391 0.46976 0.03470 0.01296 O2 0.13563 0.53433 0.21052 0.01308 O3 0.30711 0.61746 0.22568 0.01529 O4 0.25504 0.26083 0.22414 0.01460 O1W 0.11878 0.39585 0.43692 0.02200 H11 0.14570 0.28400 0.45680 0.03500 H12 0.12200 0.43900 0.36900 0.03600 O2W -0.09794 0.45678 0.31502 0.01677 H22 -0.11390 0.33200 0.29510 0.04200 H24 -0.14780 0.52900 0.29500 0.03600 O3W 0.02900 0.79563 0.43354 0.01622 H31 0.07900 0.87600 0.45700 0.02800 H32 -0.01200 0.87400 0.38300 0.04200 O4W 0.47869 0.45429 0.17987 0.01569 H41 0.42970 0.51100 0.19300 0.03300 H47 0.52330 0.46000 0.24300 0.03100 O5W 0.56928 0.78270 0.06196 0.01697 H54 0.62090 0.78400 0.12900 0.03600 H57 0.58600 0.84700 0.01000 0.04500 O6W 0.64607 0.35354 0.05669 0.01744 H61 0.69670 0.41400 0.04160 0.03300 H63 0.66550 0.28000 0.12900 0.04700 O7W 0.36626 0.00643 0.11265 0.01654 H74 0.32340 0.07000 0.13400 0.03900 H76 0.34280 -0.10700 0.08930 0.04100 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 0.01138 0.01003 0.01074 0.00081 0.00421 0.00047 Fe2 0.01027 0.01242 0.00948 -0.00049 0.00216 -0.00016 S1 0.00908 0.01007 0.01016 -0.00007 0.00246 -0.00041 O1 0.01380 0.01480 0.01040 -0.00190 0.00330 -0.00150 O2 0.01200 0.01460 0.01390 0.00240 0.00570 0.00160 O3 0.01310 0.01630 0.01610 -0.00400 0.00320 -0.00490 O4 0.01500 0.01130 0.01670 0.00240 0.00280 0.00200 O1W 0.02700 0.02330 0.02050 0.01360 0.01460 0.01120 O2W 0.01740 0.01370 0.01720 0.00010 0.00140 -0.00110 O3W 0.01480 0.01200 0.01910 -0.00130 -0.00010 0.00350 O4W 0.01410 0.02170 0.01110 0.00040 0.00310 0.00030 O5W 0.01860 0.01760 0.01340 -0.00430 0.00220 0.00000 O6W 0.01320 0.02030 0.01810 -0.00070 0.00290 0.00720 O7W 0.01770 0.01300 0.01820 -0.00040 0.00360 -0.00110