#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009991.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9009991 loop_ _publ_author_name 'Allen S' _publ_section_title ; Phase transitions in proustite I. Structural studies Sample: T = 35 K ; _journal_name_full 'Phase Transition' _journal_page_first 1 _journal_page_last 24 _journal_volume 6 _journal_year 1985 _chemical_formula_sum 'Ag3 As S3' _chemical_name_mineral Proustite _symmetry_space_group_name_H-M 'R 3 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 10.767 _cell_length_b 10.767 _cell_length_c 8.713 _cell_volume 874.758 loop_ _symmetry_equiv_pos_as_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,1/2+z 2/3+x,1/3+x-y,5/6+z 1/3+x,2/3+x-y,1/6+z -y,-x,1/2+z 2/3-y,1/3-x,5/6+z 1/3-y,2/3-x,1/6+z -x+y,y,1/2+z 2/3-x+y,1/3+y,5/6+z 1/3-x+y,2/3+y,1/6+z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag 0.24830 0.29800 0.21940 0.03597 As 0.00000 0.00000 0.00000 0.01393 S 0.21290 0.09260 0.37430 0.02318 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 Ag 0.03597 0.03977 0.02482 0.04116 0.01608 -0.00291