data_global _chemical_name_mineral 'Retgersite' loop_ _publ_author_name 'Iskhakova L D' 'Dubrovinskii L S' 'Charushnikova I A' _journal_name_full 'Soviet Physics Crystallography' _journal_volume 36 _journal_year 1991 _journal_page_first 360 _journal_page_last 363 _publ_section_title ; Crystal structure, theoretical parameters of potential of atomic interaction (PPAI), and thermochemical properties of NiSO4*nH2O (n=7,6) ; _database_code_amcsd 0015590 _chemical_formula_sum 'Ni S O10 H12' _cell_length_a 6.785 _cell_length_b 6.785 _cell_length_c 18.288 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 841.910 _exptl_crystal_density_diffrn 2.074 _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 0.21043 0.21043 0.00000 0.01378 S 0.70970 0.70970 0.00000 0.01596 O1 0.62160 0.62180 0.06580 0.03204 O2 0.92320 0.67320 0.00000 0.02660 Ow1 0.17280 -0.04630 0.05280 0.02786 Ow2 0.47050 0.24480 0.05610 0.02305 Ow3 0.06480 0.35580 0.08500 0.02153 H11 0.07500 -0.14100 0.04000 0.03800 H12 0.24900 -0.08600 0.09600 0.03800 H21 0.56800 0.14100 0.04900 0.03800 H22 0.54200 0.36900 0.05600 0.03800 H31 -0.01200 0.46800 0.06800 0.05066 H32 -0.01800 0.27300 0.11600 0.02533