data_global _chemical_name_mineral 'Mohrite' loop_ _publ_author_name 'Figgis B N' 'Kucharski E S' 'Reynolds P A' 'Tasset F' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 45 _journal_year 1989 _journal_page_first 942 _journal_page_last 944 _publ_section_title ; The structure of (ND4)2Fe(SO4)2*6D2O at 4.3 K by neutron diffraction ; _database_code_amcsd 0010076 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'N2 H20 Fe S2 O14' _cell_length_a 9.167 _cell_length_b 12.405 _cell_length_c 6.305 _cell_angle_alpha 90 _cell_angle_beta 106.71 _cell_angle_gamma 90 _cell_volume 686.707 _exptl_crystal_density_diffrn 1.896 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-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 N 0.13620 0.34030 0.35180 0.00530 H11 0.07040 0.32990 0.19220 0.01880 H12 0.22950 0.29160 0.38830 0.01890 H13 0.06980 0.32210 0.45340 0.01760 H14 0.17000 0.41990 0.37290 0.01750 Fe 0.00000 0.00000 0.00000 0.00240 S 0.41260 0.13000 0.73490 0.00170 O3 0.42090 0.22170 0.58680 0.00480 O4 0.55260 0.06620 0.78070 0.00540 O5 0.28020 0.06220 0.61900 0.00430 O6 0.38980 0.17260 0.94300 0.00490 O5 0.17990 0.10750 0.17040 0.00580 O6 -0.16430 0.11710 0.02980 0.00540 O7 -0.00060 -0.07070 0.30230 0.00580 H15 0.22680 0.08780 0.32450 0.01530 H16 0.26060 0.11740 0.10050 0.01780 H17 -0.26840 0.10010 -0.05890 0.01470 H18 -0.14490 0.19120 -0.00630 0.01520 H19 -0.09560 -0.06100 0.34110 0.01790 H20 0.02500 -0.14730 0.32850 0.01540 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 N 0.00610 0.00420 0.00560 -0.00020 0.00190 -0.00070 H11 0.02250 0.02360 0.01040 -0.00410 0.00100 -0.00280 H12 0.01540 0.01420 0.02700 0.00810 0.00700 0.00370 H13 0.01770 0.01950 0.01560 -0.00050 0.00900 0.00080 H14 0.02090 0.01060 0.02100 -0.00090 0.00320 -0.00190 Fe 0.00280 0.00220 0.00230 0.00050 0.00010 -0.00050 S 0.00190 0.00070 0.00240 0.00090 0.00070 0.00110 O3 0.00670 0.00290 0.00490 0.00060 0.00160 0.00060 O4 0.00400 0.00470 0.00760 0.00120 0.00070 -0.00100 O5 0.00420 0.00390 0.00490 -0.00030 0.00020 -0.00080 O6 0.00710 0.00410 0.00350 0.00020 0.00150 -0.00200 O5 0.00590 0.00710 0.00450 -0.00060 0.00140 -0.00070 O6 0.00570 0.00350 0.00710 0.00030 0.00100 0.00050 O7 0.00710 0.00490 0.00550 0.00120 0.00280 0.00170 H15 0.01670 0.01900 0.01010 0.00000 0.00010 0.00160 H16 0.01530 0.02250 0.01550 -0.00260 0.00680 -0.00090 H17 0.00970 0.01610 0.01820 0.00080 0.00100 -0.00130 H18 0.01670 0.01000 0.01900 -0.00180 0.00450 0.00250 H19 0.01610 0.01850 0.01900 0.00430 0.00960 0.00260 H20 0.01880 0.01070 0.01680 0.00240 0.00570 0.00300