data_global _chemical_name_mineral 'Morenosite' 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 0015589 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni S O11 H14' _cell_length_a 11.768 _cell_length_b 12.021 _cell_length_c 6.758 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 956.008 _exptl_crystal_density_diffrn 1.951 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 0.42091 0.10441 0.04118 0.01559 S 0.72614 0.18357 0.49110 0.01684 O1 0.68430 0.07510 0.42630 0.03496 O2 0.85110 0.18730 0.48200 0.03002 O3 0.68920 0.20600 0.69340 0.02951 O4 0.67890 0.27140 0.36100 0.02571 Ow1 0.26010 0.16610 0.00430 0.02723 Ow2 0.46890 0.24830 0.18980 0.02330 Ow3 0.46750 0.16850 -0.22540 0.02875 Ow4 0.58300 0.04580 0.07520 0.03331 Ow5 0.37220 -0.03890 -0.10720 0.02419 Ow6 0.36590 0.03770 0.30040 0.03306 Ow7 0.48910 0.43570 0.93010 0.03230 H11 0.22900 0.20800 0.10300 0.03800 H12 0.23400 0.20700 -0.12000 0.03800 H21 0.42100 0.26400 0.27500 0.03800 H22 0.53900 0.25200 0.24300 0.03800 H31 0.42000 0.21300 -0.29700 0.03800 H32 0.54200 0.17900 -0.25000 0.03800 H41 0.61900 0.03100 0.20000 0.03800 H42 0.58200 -0.02600 0.01400 0.05066 H51 0.36700 -0.08100 0.01400 0.05066 H52 0.40400 -0.09000 -0.19600 0.03800 H61 0.28700 0.05200 0.33300 0.03800 H62 0.39200 -0.00300 0.41600 0.05066 H71 0.41500 0.46000 0.93600 0.05066 H72 0.48200 0.36200 -0.01000 0.05066