data_global _chemical_name_mineral 'Kleinite' loop_ _publ_author_name 'Giester G' 'Mikenda W' 'Pertlik F' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1996 _journal_year 1996 _journal_page_first 49 _journal_page_last 56 _publ_section_title ; Kleinite from Terlingua, Brewster County, Texas: Investigations by single crystal X-ray diffraction, and vibrational spectroscopy Note: sample heated at T = 130 C for 1 day to transform crystal to hexagonal ; _database_code_amcsd 0014883 _chemical_compound_source 'Terlingua, Brewster County, Texas, USA' _chemical_formula_sum 'Hg4 N2 S Cl O H2' _cell_length_a 6.762 _cell_length_b 6.762 _cell_length_c 11.068 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 438.278 _exptl_crystal_density_diffrn 6.940 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-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 Hg1 0.33333 0.66667 0.25000 1.00000 ? Hg2 0.50000 0.00000 0.00000 1.00000 ? N 0.33333 0.66667 0.06250 1.00000 0.02000 S1 0.00000 0.00000 0.25000 0.25000 ? S2 -0.03640 -0.07280 0.25000 0.25000 ? Cl 0.00000 0.00000 0.00000 1.00000 ? Wat1 0.60620 0.80310 0.75000 0.10000 ? Wat2 0.66820 0.83410 0.00000 0.10000 0.03800 Wat3 0.33333 0.66667 0.75000 0.10000 0.08900 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 0.02700 0.02700 0.00500 0.01350 0.00000 0.00000 Hg2 0.02400 0.02100 0.00800 0.01200 0.00000 0.00000 S1 0.09000 0.09000 0.28300 0.04500 0.00000 0.00000 S2 0.03600 0.06400 0.01900 0.01800 0.00000 0.00000 Cl 0.07200 0.07200 0.07200 0.03600 0.00000 0.00000 Wat1 0.03900 0.06400 0.02600 0.01900 0.00000 0.00000