data_global _amcsd_formula_title 'NH4FeIIH(SO4)2*2H2O' loop_ _publ_author_name 'Heinicke F' 'Lerner H W' 'Bolte M' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 60 _journal_year 2004 _journal_page_first i84 _journal_page_last i85 _publ_section_title ; NH4FeIIH(SO4)2*2H2O ; _database_code_amcsd 0010435 _chemical_formula_sum 'N H8 Fe S2 O10' _cell_length_a 4.5955 _cell_length_b 5.8420 _cell_length_c 8.3811 _cell_angle_alpha 103.678 _cell_angle_beta 98.069 _cell_angle_gamma 95.638 _cell_volume 214.431 _exptl_crystal_density_diffrn 2.339 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 N1 0.00000 0.00000 -0.50000 1.00000 0.01700 H1A -0.06200 -0.14500 -0.57200 0.50000 0.02600 H1B -0.12100 0.11300 -0.50400 0.50000 0.03800 H1C -0.15000 -0.06800 -0.46000 0.50000 0.02500 H1D -0.09700 0.03000 -0.59300 0.50000 0.03100 Fe 0.00000 0.00000 0.00000 1.00000 0.01102 S -0.60037 -0.31653 -0.23937 1.00000 0.01068 O1 -0.49940 -0.30200 -0.40179 1.00000 0.02000 O2 -0.34090 -0.28480 -0.10850 1.00000 0.01540 O3 -0.77260 -0.54790 -0.26264 1.00000 0.01710 O4 -0.77500 -0.11876 -0.20058 1.00000 0.01420 O5 0.19930 -0.21800 0.14161 1.00000 0.01450 H5A 0.11100 -0.31100 0.16000 1.00000 0.02500 H5B 0.34400 -0.27000 0.12600 1.00000 0.02900 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 N1 0.02140 0.01330 0.01390 -0.00010 -0.00250 0.00340 Fe 0.01036 0.01036 0.01227 0.00139 0.00108 0.00323 S 0.01309 0.00969 0.00858 -0.00021 0.00203 0.00158 O1 0.03110 0.01550 0.01230 -0.00460 0.01170 -0.00010 O2 0.01210 0.01440 0.01950 0.00120 -0.00030 0.00580 O3 0.02160 0.01250 0.01530 -0.00440 0.00610 0.00050 O4 0.01350 0.01590 0.01560 0.00520 0.00410 0.00650 O5 0.01220 0.01390 0.02040 0.00320 0.00470 0.00870