data_global _chemical_name_mineral 'Retgersite' loop_ _publ_author_name 'McIntyre G J' 'Ptasiewicz-Bak H' 'Olovsson I' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 46 _journal_year 1990 _journal_page_first 27 _journal_page_last 39 _publ_section_title ; Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: X-ray refinement ; _database_code_amcsd 0009838 _chemical_formula_sum 'Ni S O10' _cell_length_a 6.7803 _cell_length_b 6.7803 _cell_length_c 18.288 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 840.745 _exptl_crystal_density_diffrn 1.981 _symmetry_space_group_name_H-M 'P 43 21 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '1/2-y,1/2+x,3/4+z' '1/2-x,1/2+y,3/4-z' '-x,-y,1/2+z' '-y,-x,1/2-z' '1/2+y,1/2-x,1/4+z' '1/2+x,1/2-y,1/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni -0.21039 -0.21039 0.00000 0.01460 S -0.70910 -0.70910 0.00000 0.01670 O4 -0.61965 0.37988 -0.06604 0.03180 O5 -0.92339 0.32770 -0.00050 0.02870 ODw1 -0.17284 0.04673 -0.05278 0.03010 ODw2 -0.47011 -0.24399 -0.05617 0.02250 ODw3 -0.06596 0.64363 -0.08493 0.02130