data_global _amcsd_formula_title 'Hg3S2Cl1.5Br.5' loop_ _publ_author_name 'Pervukhina N V' 'Vasil'ev V I' 'Magarill S A' 'Borisov S V' 'Naumov D Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1239 _journal_page_last 1246 _publ_section_title ; Crystal chemistry of mercury sulfohalides of composition Hg3S2Hal2 (Hal: Cl,Br). I. Crystal structures of two polymorphic modifications of Hg3S2Cl2-xBrx (x ~ 0.5) Sample: compound I ; _database_code_amcsd 0006123 _chemical_formula_sum 'Hg3 S2 Cl1.376 Br.624' _cell_length_a 16.841 _cell_length_b 9.128 _cell_length_c 9.435 _cell_angle_alpha 90 _cell_angle_beta 90.08 _cell_angle_gamma 90 _cell_volume 1450.391 _exptl_crystal_density_diffrn 7.003 _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 Hg1 0.50000 -0.24120 0.50000 1.00000 0.02800 Hg2 0.37490 -0.22520 0.79930 1.00000 0.02300 Hg3 0.22250 -0.50000 0.76990 1.00000 0.03500 Hg4 0.25000 -0.25000 0.50000 1.00000 0.02900 Hg5 0.52650 -0.50000 0.77740 1.00000 0.03400 S1 0.51470 -0.23610 0.75640 1.00000 0.02600 S2 0.23030 -0.24030 0.74870 1.00000 0.03300 Cl1 0.13150 -0.50000 0.01500 1.00000 0.03200 Cl2 0.62550 -0.50000 0.01610 1.00000 0.03400 Br1 0.37340 0.00000 0.51750 0.62500 0.04200 Cl3 0.37340 0.00000 0.51750 0.37500 0.04200 Br2 0.37360 -0.50000 0.52740 0.62300 0.03500 Cl4 0.37360 -0.50000 0.52740 0.37700 0.03500