data_global _chemical_name_mineral 'Melanterite' loop_ _publ_author_name 'Anderson J L' 'Peterson R C' 'Swainson I P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 45 _journal_year 2007 _journal_page_first 457 _journal_page_last 469 _publ_section_title ; The atomic structure and hydrogen bonding of deuterated melanterite, FeSO4*7D2O ; _database_code_amcsd 0006145 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe S O11 (D13.16 H.84)' _cell_length_a 14.0774 _cell_length_b 6.5039 _cell_length_c 11.0506 _cell_angle_alpha 90 _cell_angle_beta 105.604 _cell_angle_gamma 90 _cell_volume 974.481 _exptl_crystal_density_diffrn 1.985 _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_occupancy _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 1.00000 0.00600 Fe2 0.50000 0.50000 0.00000 1.00000 0.00500 S 0.22940 0.47500 0.17600 1.00000 0.00700 O1 0.20760 0.47200 0.03800 1.00000 0.03400 O2 0.14150 0.53700 0.21500 1.00000 0.01500 O3 0.31090 0.61800 0.22900 1.00000 0.01600 O4 0.25440 0.26600 0.22400 1.00000 0.02600 Ow1 0.11600 0.38800 0.43200 1.00000 0.05300 Ow2 0.10600 0.95400 0.18200 1.00000 0.03400 Ow3 0.03200 0.78700 0.43200 1.00000 0.03000 Ow4 0.48000 0.45400 0.17800 1.00000 0.03600 Ow5 0.43300 0.28300 0.44200 1.00000 0.03800 Ow6 0.35500 0.85500 0.43900 1.00000 0.03000 Ow7 0.36300 0.00200 0.10800 1.00000 0.03700 D11 0.14800 0.26200 0.45900 0.94000 0.03900 H11 0.14800 0.26200 0.45900 0.06000 0.03900 D12 0.12000 0.42800 0.35200 0.94000 0.05000 H12 0.12000 0.42800 0.35200 0.06000 0.05000 D22 0.11700 0.81600 0.20600 0.94000 0.04100 H22 0.11700 0.81600 0.20600 0.06000 0.04100 D24 0.15600 0.05000 0.20800 0.94000 0.04400 H24 0.15600 0.05000 0.20800 0.06000 0.04400 D31 0.08600 0.87400 0.40600 0.94000 0.01700 H31 0.08600 0.87400 0.40600 0.06000 0.01700 D32 0.98100 0.88200 0.38200 0.94000 0.03800 H32 0.98100 0.88200 0.38200 0.06000 0.03800 D43 0.42500 0.52000 0.20200 0.94000 0.03300 H43 0.42500 0.52000 0.20200 0.06000 0.03300 D47 0.53100 0.46400 0.25300 0.94000 0.05100 H47 0.53100 0.46400 0.25300 0.06000 0.05100 D54 0.37700 0.28600 0.36800 0.94000 0.04000 H54 0.37700 0.28600 0.36800 0.06000 0.04000 D57 0.41400 0.30900 0.50900 0.94000 0.00500 H57 0.41400 0.30900 0.50900 0.06000 0.00500 D6l 0.30000 0.91900 0.40300 0.94000 0.03300 H6l 0.30000 0.91900 0.40300 0.06000 0.03300 D63 0.33400 0.77400 0.36800 0.94000 0.05000 H63 0.33400 0.77400 0.36800 0.06000 0.05000 D74 0.32200 0.08000 0.14900 0.94000 0.04200 H74 0.32200 0.08000 0.14900 0.06000 0.04200 D76 0.33500 0.88400 0.09300 0.94000 0.09600 H76 0.33500 0.88400 0.09300 0.06000 0.09600