#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009817.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_9009817 loop_ _publ_author_name 'Minets Y V' 'Voroshilov Y V' 'Pan'ko V V' _publ_section_title ; The structures of mercury chalcogenhalogenides Hg3X2Hal2 Note: synthetic, superstructure ; _journal_name_full 'Journal of Alloys and Compounds' _journal_page_first 109 _journal_page_last 114 _journal_volume 367 _journal_year 2004 _chemical_formula_sum 'Br3 Hg6 I S4' _[local]_cod_chemical_formula_sum_orig 'Hg6 S4 Br3 I' _chemical_name_mineral Arzakite _symmetry_space_group_name_H-M 'P 4 21 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.32 _cell_length_b 13.32 _cell_length_c 4.465 _cell_volume 792.191 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,x,-z 1/2-y,1/2+x,z 1/2-x,1/2+y,-z -x,-y,z -y,-x,-z 1/2+y,1/2-x,z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Hg1 0.35040 0.11410 0.49700 1.00000 0.03090 Hg2 0.80260 0.02500 -0.00100 0.50000 0.02052 S 0.46750 0.25040 0.50900 1.00000 0.01013 Br1 0.22390 0.22390 0.00000 1.00000 0.01013 Br2 0.50000 0.00000 -0.00400 1.00000 0.01013 I 0.00000 0.00000 0.00000 1.00000 0.01672