data_global _chemical_name_mineral 'Stephanite' loop_ _publ_author_name 'Leitl M' 'Pfitzner A' 'Bindi L' _journal_name_full 'Mineralogical Magazine' _journal_volume 73 _journal_year 2009 _journal_page_first 17 _journal_page_last 26 _publ_section_title ; Preferred ion diffusion pathways and activation energies for Ag in the crystal structure of stephanite, Ag5SbS4 Note: y-coordinate of Sb altered by Bindi, June 2009 ; _database_code_amcsd 0014585 _chemical_compound_source 'Freiberg District, Saxony, Germany' _chemical_formula_sum 'Sb Ag5 S4' _cell_length_a 7.8329 _cell_length_b 12.458 _cell_length_c 8.5272 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 832.104 _exptl_crystal_density_diffrn 6.301 _symmetry_space_group_name_H-M 'C m c 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,z' '1/2-x,1/2+y,z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sb 0.00000 0.83095 0.51430 0.03050 Ag1 0.18560 0.12312 0.60100 0.05080 Ag2 0.31390 0.06480 0.28490 0.06760 Ag3 0.50000 0.85490 0.44560 0.05870 S1 0.50000 0.02760 0.59170 0.03350 S2 0.00000 0.01420 0.40960 0.03050 S3 0.77060 0.76700 0.34640 0.03260 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 Sb 0.03230 0.03230 0.02680 0.00000 0.00000 0.00090 Ag1 0.05590 0.05760 0.03890 -0.01020 -0.00040 -0.01090 Ag2 0.06700 0.07500 0.06090 0.01970 0.01010 -0.02390 Ag3 0.05120 0.05770 0.06700 0.00000 0.00000 -0.01840 S1 0.03300 0.03800 0.03000 0.00000 0.00000 0.00500 S2 0.03100 0.03000 0.03100 0.00000 0.00000 0.00100 S3 0.03240 0.03100 0.03400 -0.00500 -0.00290 0.00200