#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9007591.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_9007591 loop_ _publ_author_name 'Anderson, T. L.' 'Krause, H. B.' _publ_section_title ; Refinement of the Sb2Te3 and Sb2Te3Se structures and their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds Locality: synthetic Sample: T = 29 C ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1307 _journal_page_last 1310 _journal_volume 30 _journal_year 1974 _chemical_formula_sum 'Sb2 Se Te2' _chemical_name_mineral Sb2Te3Se _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 4.188 _cell_length_b 4.188 _cell_length_c 29.937 _cell_volume 454.729 _diffrn_ambient_temperature 302.15 _exptl_crystal_density_diffrn 6.328 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_9025' _[local]_cod_cif_authors_sg_H-M 'R -3 m' _[local]_cod_chemical_formula_sum_orig 'Sb2 Te2 Se' _cod_database_code 9007591 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,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-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 -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-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 Sb 0.00000 0.00000 0.39420 0.01900 Te 0.00000 0.00000 0.78540 0.01140 Se 0.00000 0.00000 0.00000 0.01393