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 = 105 K ; _database_code_amcsd 0007249 _chemical_formula_sum 'Na Ni2 S2 O10 H3' _cell_length_a 8.595 _cell_length_b 6.172 _cell_length_c 7.319 _cell_angle_alpha 90 _cell_angle_beta 114.81 _cell_angle_gamma 90 _cell_volume 352.426 _exptl_crystal_density_diffrn 3.463 _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 0.01120 Ni 0.25000 0.25000 0.00000 1.00000 0.00420 S 0.09153 0.00000 0.29159 1.00000 0.00400 O1 0.18741 0.00000 0.15756 1.00000 0.00590 O2 0.21880 0.00000 0.49844 1.00000 0.00720 O3 -0.01640 0.19743 0.24678 1.00000 0.00570 O-h 0.15434 0.50000 0.08772 1.00000 0.00560 H1 0.04900 0.50000 0.02800 0.50000 0.01400 H2 0.18300 0.50000 0.19600 1.00000 0.03200 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 0.00720 0.01560 0.01090 0.00000 0.00390 0.00000 Ni 0.00380 0.00370 0.00520 0.00000 0.00180 0.00000 S 0.00340 0.00430 0.00420 0.00000 0.00140 0.00000 O1 0.00660 0.00580 0.00760 0.00000 0.00520 0.00000 O2 0.00560 0.00890 0.00500 0.00000 0.00010 0.00000 O3 0.00470 0.00470 0.00690 0.00130 0.00120 0.00040 O-h 0.00530 0.00550 0.00640 0.00000 0.00290 0.00000