data_global _amcsd_formula_title 'Hg3Te2BrI' loop_ _publ_author_name 'Minets Y V' 'Voroshilov Y V' 'Pan'ko V V' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 367 _journal_year 2004 _journal_page_first 109 _journal_page_last 114 _publ_section_title ; The structures of mercury chalcogenhalogenides Hg3X2Hal2 ; _database_code_amcsd 0012831 _chemical_formula_sum 'Hg3 Te2 Br I' _cell_length_a 18.376 _cell_length_b 9.587 _cell_length_c 10.575 _cell_angle_alpha 90 _cell_angle_beta 90.12 _cell_angle_gamma 90 _cell_volume 1863.001 _exptl_crystal_density_diffrn 7.585 _symmetry_space_group_name_H-M 'C 1 2 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Hg1 0.00000 0.76000 0.50000 0.05193 Hg2 0.00000 0.30000 0.50000 0.06459 Hg3 0.75280 0.76700 0.49830 0.05826 Hg4 0.77140 0.50400 0.21550 0.06206 Hg5 0.98020 0.00000 0.22760 0.10259 Hg6 0.87520 0.71600 0.80180 0.05826 Hg7 0.12490 0.28300 0.21460 0.04433 Te1 0.76970 0.78000 0.24810 0.01393 Te2 0.98060 0.73700 0.24180 0.02406 Te3 0.23590 0.23200 0.74600 0.03166 Te4 0.01880 0.28500 0.74040 0.01520 Br1 0.87220 0.49600 0.51990 0.01646 Br2 0.87840 0.50700 0.99200 0.01393 I1 0.87710 0.00800 0.52960 0.03293 I2 0.87490 0.01000 0.97680 0.03040