data_global _amcsd_formula_title 'NaNi2S2O10H3' loop_ _publ_author_name 'Krickl R' 'Wildner M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 19 _journal_year 2007 _journal_page_first 805 _journal_page_last 816 _publ_section_title ; Crystal chemistry of synthetic Co- and Ni-analogues of natrochalcite - the shortest known hydrogen bonds among mineral-type compounds Part I: single-crystal X-ray structures Sample: T = 293 K ; _database_code_amcsd 0007248 _chemical_formula_sum 'Na Ni2 S2 O10 H3' _cell_length_a 8.605 _cell_length_b 6.185 _cell_length_c 7.336 _cell_angle_alpha 90 _cell_angle_beta 114.78 _cell_angle_gamma 90 _cell_volume 354.486 _exptl_crystal_density_diffrn 3.443 _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_occupancy _atom_site_U_iso_or_equiv Na 0.00000 0.50000 0.50000 1.00000 0.02470 Ni 0.25000 0.25000 0.00000 1.00000 0.00790 S 0.09180 0.00000 0.29111 1.00000 0.00700 O1 0.18889 0.00000 0.15953 1.00000 0.01070 O2 0.21735 0.00000 0.49802 1.00000 0.01380 O3 -0.01593 0.19671 0.24532 1.00000 0.01030 O-h 0.15451 0.50000 0.08712 1.00000 0.00870 H1 0.06000 0.50000 0.03400 0.50000 0.01700 H2 0.18800 0.50000 0.19500 1.00000 0.04800 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 Na 0.01490 0.03720 0.02240 0.00000 0.00810 0.00000 Ni 0.00720 0.00670 0.00990 0.00020 0.00370 -0.00020 S 0.00590 0.00770 0.00710 0.00000 0.00250 0.00000 O1 0.01260 0.00960 0.01430 0.00000 0.00990 0.00000 O2 0.01150 0.01770 0.00780 0.00000 -0.00010 0.00000 O3 0.00830 0.00870 0.01270 0.00190 0.00320 -0.00010 O-h 0.00760 0.00820 0.01100 0.00000 0.00460 0.00000