data_global _chemical_name_mineral 'Retgersite' loop_ _publ_author_name 'O'Connor B H' 'Dale D H' _journal_name_full 'Acta Crystallographica' _journal_volume 21 _journal_year 1966 _journal_page_first 705 _journal_page_last 709 _publ_section_title ; A neutron diffraction analysis of the crystal structure of tetragonal nickel sulphate hexadeuterate ; _database_code_amcsd 0009303 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ni S O10 D12' _cell_length_a 6.790 _cell_length_b 6.790 _cell_length_c 18.305 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 843.936 _exptl_crystal_density_diffrn 2.164 _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 0.21010 0.21010 0.00000 0.01520 S 0.71260 0.71260 0.00000 0.02153 O4 0.62260 0.61910 0.06480 0.03420 O5 0.92480 0.67570 -0.00030 0.02406 O1 0.17140 -0.04890 0.05180 0.02913 O2 0.47200 0.24490 0.05640 0.01773 O3 0.06410 0.35640 0.08520 0.02153 D11 0.07540 -0.14090 0.03990 0.03040 D12 0.24930 -0.08620 0.09590 0.03546 D21 0.56790 0.14110 0.04930 0.04179 D22 0.54230 0.36860 0.05650 0.02786 D31 -0.01150 0.46750 0.06810 0.03800 D32 -0.01780 0.27330 0.11550 0.02913