data_global _chemical_name_mineral 'Hanauerite' loop_ _publ_author_name 'Pekov I V' 'Zubkova N V' 'Britvin S N' 'Agakhanov A A' 'Polekhovsky Y S' 'Pushcharovsky D Y' 'Mohn G' 'Desor J' 'Blass G' _journal_name_full 'Crystals' _journal_volume 13 _journal_year 2023 _journal_page_first _journal_page_last 1218 _publ_section_title ; A new mineral hanauerite, AgHgSI, and common crystal chemical features of natural mercury sulphohalides ; _database_code_amcsd 0021231 _chemical_compound_source 'Schone Aussicht mine, Dernbach,Westerwald, Germany' _chemical_formula_sum 'Hg Ag (I.755 Br.245) S' _cell_length_a 9.932 _cell_length_b 4.6219 _cell_length_c 9.891 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 454.043 _exptl_crystal_density_diffrn 6.670 _symmetry_space_group_name_H-M 'P m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,z' '-x,y,-z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,y,-z' '1/2-x,-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 0.25000 0.50000 0.75732 1.00000 0.04130 Hg2 0.00000 0.50000 0.50000 1.00000 0.04210 Ag 0.08270 0.00000 0.21960 0.74400 0.06510 Ag* 0.03880 0.00000 0.16440 0.25600 0.06510 I1 0.25000 0.00000 0.47676 0.57000 0.03240 Br1 0.25000 0.00000 0.47676 0.43000 0.03240 I2 0.25000 0.00000 0.99018 0.94000 0.03490 Br2 0.25000 0.00000 0.99018 0.06000 0.03490 S 0.48810 0.50000 0.73860 1.00000 0.02850 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 0.03370 0.04080 0.04930 0.00000 0.00000 0.00000 Hg2 0.05210 0.04040 0.03370 0.00000 -0.00640 0.00000 Ag 0.09000 0.03320 0.07200 0.00000 0.03500 0.00000 Ag' 0.09000 0.03320 0.07200 0.00000 0.03500 0.00000 I1 0.03250 0.02330 0.04140 0.00000 0.00000 0.00000 Br1 0.03250 0.02330 0.04140 0.00000 0.00000 0.00000 I2 0.04320 0.03440 0.02710 0.00000 0.00000 0.00000 Br2 0.04320 0.03440 0.02710 0.00000 0.00000 0.00000 S 0.03200 0.02310 0.03040 0.00000 -7.00000 0.00000