#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013429.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9013429 loop_ _publ_author_name 'Leitl, M.' 'Pfitzner, A.' 'Bindi, L.' _publ_section_title ; Preferred ion diffusion pathways and activation energies for Ag in the crystal structure of stephanite, Ag5SbS4 Locality: Freiberg District, Saxony, Germany Note: y-coordinate of Sb altered by Bindi, June 2009 ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 17 _journal_page_last 26 _journal_volume 73 _journal_year 2009 _chemical_formula_sum 'Ag5 S4 Sb' _chemical_name_mineral Stephanite _space_group_IT_number 36 _symmetry_space_group_name_Hall 'C 2c -2' _symmetry_space_group_name_H-M 'C m c 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.8329 _cell_length_b 12.458 _cell_length_c 8.5272 _cell_volume 832.104 _exptl_crystal_density_diffrn 6.301 _[local]_cod_chemical_formula_sum_orig 'Sb Ag5 S4' _cod_database_code 9013429 loop_ _symmetry_equiv_pos_as_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_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 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 _journal_paper_doi 10.1180/minmag.2009.073.1.17