data_global _chemical_name_mineral 'Nickelboussingaultite' loop_ _publ_author_name 'Treushnikov E N' 'Kuskov V I' 'Soboleva L V' 'Belov N V' _journal_name_full 'Soviet Physics Crystallography' _journal_volume 23 _journal_year 1978 _journal_page_first 30 _journal_page_last 41 _publ_section_title ; Distribution of electron density in nickel ammonium sulphate hexahydrate [Ni*6H2O](NH4)2(SO4)2 from x-ray diffraction data ; _database_code_amcsd 0015578 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'N2 H20 Ni S2 O14' _cell_length_a 6.243 _cell_length_b 9.484 _cell_length_c 12.467 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 112.067 _cell_volume 684.080 _exptl_crystal_density_diffrn 1.918 _symmetry_space_group_name_H-M 'P 1 1 21/n' 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 N 0.77845 0.13556 0.34633 ? H7 0.63400 0.08700 0.35600 0.02280 H8 0.80800 0.21300 0.30500 0.01646 H9 0.84100 0.07100 0.33800 0.02280 H10 0.83100 0.17500 0.41600 0.02913 Ni 0.50000 0.50000 0.50000 ? S 0.16861 -0.09238 0.36337 ? O1 -0.06436 -0.11650 0.32312 ? O2 0.32473 -0.08593 0.27243 ? O3 0.26179 0.04864 0.42481 ? O4 0.15884 -0.22062 0.43327 ? O5 0.29735 -0.00195 0.06649 ? O6 0.00597 0.16859 0.10708 ? O7 0.30469 0.33931 0.38990 ? H1 0.41500 0.08600 0.07200 0.02153 H2 0.78900 0.47100 0.36200 0.02406 H3 0.90200 0.21300 0.09000 0.02026 H4 0.14500 0.24100 0.12500 0.00760 H5 0.37100 0.36400 0.32200 0.02406 H6 0.29100 0.24300 0.40800 0.02026 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 0.02957 0.02618 0.03512 0.00745 0.00270 0.00261 Ni 0.01801 0.01178 0.01472 0.00456 0.00062 0.00189 S 0.02176 0.01456 0.01748 0.00629 0.00143 0.00022 O1 0.02713 0.03910 0.02748 0.01450 0.00358 -0.00255 O2 0.02957 0.04164 0.02598 0.01378 0.00435 0.01088 O3 0.05847 0.02004 0.04134 0.00873 -0.00486 -0.01432 O4 0.03169 0.02156 0.02764 0.00850 0.00497 -0.00183 O5 0.02391 0.02693 0.02370 0.00904 0.00091 -0.00183 O6 0.03027 0.02329 0.02748 0.01188 -0.00420 -0.00500 O7 0.03005 0.02074 0.02307 0.00559 -0.00113 -0.00183