data_global _chemical_name_mineral 'Retgersite' loop_ _publ_author_name 'Stadnicka K' 'Glazer A M' 'Koralewski M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 43 _journal_year 1987 _journal_page_first 319 _journal_page_last 325 _publ_section_title ; Structure, absolute configuration and optical activity of alpha-nickel sulfate hexahydrate Note: y(O3) corrected to match reported bond lengths ; _database_code_amcsd 0009810 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni S O10 H12' _cell_length_a 6.783 _cell_length_b 6.783 _cell_length_c 18.2880 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 841.414 _exptl_crystal_density_diffrn 2.075 _symmetry_space_group_name_H-M 'P 41 21 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '1/2-y,1/2+x,1/4+z' '1/2-x,1/2+y,1/4-z' '-x,-y,1/2+z' '-y,-x,1/2-z' '1/2+y,1/2-x,3/4+z' '1/2+x,1/2-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 0.21060 0.21060 0.00000 ? S 0.70943 0.70943 0.00000 ? O4 0.62090 0.62030 0.06580 ? O5 0.92370 0.67310 0.00030 ? O1 0.17270 -0.04700 0.05280 ? O2 0.47050 0.24490 0.05610 ? O3 0.06580 0.35590 0.08500 ? H11 0.10970 -0.13330 0.03940 0.04870 H12 0.22150 -0.07460 0.08670 0.05060 H21 0.57020 0.15590 0.05070 0.05040 H22 0.53710 0.35320 0.06010 0.04910 H31 -0.00510 0.44530 0.07440 0.05160 H32 -0.01010 0.29410 0.11490 0.05020 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 Ni 0.01420 0.01420 0.01350 -0.00150 0.00050 -0.00050 S 0.01470 0.01470 0.02030 -0.00060 0.00140 -0.00140 O4 0.04780 0.02210 0.02420 -0.00910 0.01080 0.00020 O5 0.01700 0.02480 0.04180 0.00580 -0.00450 -0.00740 O1 0.03350 0.02450 0.02840 -0.01280 -0.01250 0.01230 O2 0.01650 0.01930 0.02870 -0.00050 -0.00400 -0.00320 O3 0.02190 0.02120 0.01880 0.00420 0.00130 0.00010