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: neutron refinement Note: anisoU's from ICSD ; _database_code_amcsd 0009837 _chemical_formula_sum 'Ni S O10 D12' _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 2.172 _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 -0.21040 -0.21040 0.00000 0.00950 S -0.70900 -0.70900 0.00000 0.01010 O4 -0.62170 -0.62050 -0.06589 0.02550 O5 -0.92290 -0.67250 -0.00020 0.02280 O1 -0.17260 0.04690 -0.05257 0.02290 O2 -0.47010 -0.24420 -0.05628 0.01590 O3 -0.06550 -0.35680 -0.08475 0.01500 D11 -0.07760 0.14590 -0.04018 0.02720 D12 0.75110 0.08390 -0.09466 0.02950 D21 0.43340 -0.14330 -0.04725 0.03060 D22 0.46530 -0.37230 -0.05872 0.02540 D31 0.01440 -0.46430 -0.06653 0.02960 D32 0.01600 -0.27160 -0.11624 0.02530 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 Ni 0.01020 0.01020 0.00810 -0.00240 -0.00150 0.00150 S 0.00760 0.00760 0.01500 0.00170 -0.00180 0.00180 O4 0.03950 0.01820 0.01890 -0.00950 0.00970 -0.00100 O5 0.01180 0.02050 0.03600 0.00360 -0.00220 -0.00720 O1 0.02690 0.02000 0.02180 -0.01240 -0.01170 0.01190 O2 0.01090 0.01320 0.02350 -0.00040 -0.00400 0.00000 O3 0.01690 0.01540 0.01270 0.00200 0.00060 -0.00160 D11 0.02370 0.02240 0.03540 -0.00700 -0.00420 0.00330 D12 0.03750 0.02870 0.02220 -0.00150 -0.00710 0.00640 D21 0.02160 0.02760 0.04260 0.00820 -0.00500 -0.00070 D22 0.02080 0.02360 0.03170 -0.00630 -0.00390 -0.00290 D31 0.02860 0.02620 0.03390 0.01060 -0.00080 0.00130 D32 0.02630 0.02860 0.02100 -0.00110 0.00610 0.00100