data_global _chemical_name_mineral 'Nickelbischofite' loop_ _publ_author_name 'Kleinberg R' _journal_name_full 'Journal of Chemical Physics' _journal_volume 50 _journal_year 1969 _journal_page_first 4690 _journal_page_last 4696 _publ_section_title ; Crystal structure of NiCl2*6H2O at room temperature and 4.2 K by neutron diffraction Sample: T = room temp, neutron data ; _database_code_amcsd 0012994 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni Cl2 O6 H12' _cell_length_a 10.24 _cell_length_b 7.04 _cell_length_c 6.58 _cell_angle_alpha 90 _cell_angle_beta 122.23 _cell_angle_gamma 90 _cell_volume 401.259 _exptl_crystal_density_diffrn 1.967 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 0.00000 0.00000 0.00000 0.02280 Cl 0.26910 0.00000 0.16700 0.01900 O1 0.02960 0.20300 0.24400 0.03420 O2 0.28100 0.00000 0.69600 0.02913 H1 0.10000 0.29900 0.26900 0.04433 H2 0.44400 0.23200 0.22500 0.04306 H3 0.18100 0.00000 0.54900 0.07472 H4 0.26000 0.00000 0.83900 0.01520