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 = 4.2 K, neutron data ; _database_code_amcsd 0012995 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni Cl2 O6 H12' _cell_length_a 10.20 _cell_length_b 7.05 _cell_length_c 6.50 _cell_angle_alpha 90 _cell_angle_beta 122.53 _cell_angle_gamma 90 _cell_volume 394.082 _exptl_crystal_density_diffrn 2.003 _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 0.00887 Cl 0.27200 0.00000 0.17000 0.01013 O1 0.03200 0.20300 0.25250 0.01267 O2 0.28230 0.00000 0.70000 0.01140 H1 0.10700 0.29900 0.28000 0.02660 H2 0.44100 0.23200 0.22700 0.02913 H3 0.18400 0.00000 0.54900 0.02533 H4 0.26100 0.00000 0.82800 0.02153