data_global _chemical_name_mineral 'Szymanskiite' loop_ _publ_author_name 'Szymanski J T' 'Roberts A C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 28 _journal_year 1990 _journal_page_first 709 _journal_page_last 718 _publ_section_title ; The crystal structure of szymanskiite, a partly disordered (Hg-Hg)2+, (Ni,Mg)2+ hydronium-carbonate-hydroxide-hydrate ; _database_code_amcsd 0005242 _chemical_formula_sum 'Hg8 (Ni2.04 Mg.96) O29.4 C6' _cell_length_a 17.3984 _cell_length_b 17.3984 _cell_length_c 6.0078 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1574.943 _exptl_crystal_density_diffrn 4.829 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 Hg1 0.66667 0.33333 0.04400 1.00000 ? Hg2 0.33333 0.66667 -0.04080 1.00000 ? Hg3 0.44218 0.29903 0.25000 1.00000 ? Hg4 0.44636 0.15674 0.25450 1.00000 ? Ni 0.00490 0.50190 -0.00930 0.68000 ? Mg 0.00490 0.50190 -0.00930 0.32000 ? O1 0.24950 0.56670 0.24100 1.00000 0.01340 O2 0.42740 0.41410 0.23700 1.00000 0.01400 O3 0.43870 0.03250 0.25800 1.00000 0.01300 C1 0.16830 0.55470 0.24600 1.00000 0.01500 O4 0.13160 0.54280 0.06200 1.00000 0.01500 O5 0.13220 0.55500 0.44200 1.00000 0.01700 C2 0.04250 0.24610 0.22100 1.00000 0.02200 O6 0.07420 0.33280 0.29700 1.00000 0.06200 O7 0.22800 0.04000 0.31300 1.00000 0.20000 O8 0.11100 0.23000 0.20700 1.00000 0.06400 O9 0.26850 0.40750 0.21900 0.72000 0.03400 O10 0.24000 0.33900 0.22000 0.35000 0.08100 O11 0.23400 0.19800 0.35100 0.73000 0.13200 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 Hg1 0.04440 0.04308 0.00300 0.02154 0.00000 0.00000 Hg2 0.03920 0.03791 0.01120 0.01896 0.00000 0.00000 Hg3 0.03390 0.01430 0.02900 0.01550 0.00600 -0.00640 Hg4 0.03090 0.01330 0.02290 0.01390 0.00460 -0.00090 Ni 0.00300 0.01220 0.00610 0.00290 0.00310 0.00300 Mg 0.00300 0.01220 0.00610 0.00290 0.00310 0.00300