data_global _amcsd_formula_title 'As2 Hg4 I3' loop_ _publ_author_name 'Labbe P' 'Ledesert M' 'Raveau B' 'Rebbah A' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 187 _journal_year 1989 _journal_page_first 117 _journal_page_last 123 _publ_section_title ; Crystal structure of Hg4 As2 I3 _cod_database_code 1001415 ; _database_code_amcsd 0010984 _chemical_formula_sum 'Hg4 As2 I3' _cell_length_a 12.999 _cell_length_b 12.999 _cell_length_c 12.999 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2196.493 _exptl_crystal_density_diffrn 8.061 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Hg1 0.22092 0.22092 0.22092 Hg2 0.04322 0.01333 0.26386 As1 0.10819 0.10819 0.10819 As2 0.44637 0.44637 0.44637 I1 0.18518 0.43990 0.25788 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 0.04150 0.04150 0.04150 -0.00930 -0.00930 -0.00930 Hg2 0.03550 0.03440 0.02310 -0.00060 0.00760 0.01150 As1 0.01610 0.01610 0.01610 0.00460 0.00460 0.00460 As2 0.01390 0.01390 0.01390 0.00040 0.00040 0.00040 I1 0.01610 0.01740 0.02660 -0.00040 -0.00120 0.00080