data_global _chemical_name_mineral 'Ilesite' loop_ _publ_author_name 'Held P' 'Bohaty L' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 58 _journal_year 2002 _journal_page_first i121 _journal_page_last i123 _publ_section_title ; Manganese(II) sulfate tetrahydrate (ilesite) ; _database_code_amcsd 0010394 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mn S O8 H8' _cell_length_a 5.9783 _cell_length_b 13.8090 _cell_length_c 8.0481 _cell_angle_alpha 90 _cell_angle_beta 90.800 _cell_angle_gamma 90 _cell_volume 664.341 _exptl_crystal_density_diffrn 2.230 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 Mn 0.06667 0.10261 0.21594 0.01747 S 0.20032 0.10849 0.82188 0.01560 O1 0.01090 0.05008 0.75520 0.02340 O2 0.25640 0.07572 0.99251 0.02390 O3 0.39840 0.09375 0.71630 0.02390 O4 0.13560 0.21082 0.82053 0.02370 O5 0.36690 0.07319 0.35930 0.02890 O6 0.75580 0.14361 0.08580 0.03040 O7 0.88420 0.12756 0.44460 0.03410 O8 0.18480 0.25134 0.22050 0.02740 H51 0.36800 0.08300 0.45000 0.05100 H52 0.46000 0.02700 0.33000 0.04900 H61 0.67200 0.18500 0.13300 0.06900 H62 0.67500 0.10500 0.04300 0.06300 H71 0.82000 0.17600 0.44800 0.03000 H72 0.90700 0.11200 0.53500 0.05800 H81 0.27900 0.26200 0.28200 0.05600 H82 0.09600 0.29900 0.22500 0.04500 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 Mn 0.02056 0.01551 0.01631 -0.00034 -0.00026 -0.00003 S 0.01840 0.01340 0.01510 -0.00058 0.00095 -0.00009 O1 0.02640 0.01750 0.02600 -0.00530 -0.00480 0.00070 O2 0.03010 0.02560 0.01590 0.00440 -0.00080 0.00120 O3 0.02310 0.02540 0.02340 0.00080 0.00890 -0.00140 O4 0.02710 0.01390 0.03010 0.00080 -0.00060 -0.00020 O5 0.02680 0.03350 0.02620 0.00830 -0.00690 -0.00320 O6 0.02770 0.03550 0.02780 0.00280 -0.00480 -0.00260 O7 0.04670 0.03550 0.02010 0.01870 0.00650 0.00190 O8 0.02550 0.01880 0.03780 0.00060 -0.00460 -0.00360