#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014185.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_9014185 loop_ _publ_author_name 'Olsen, L. A.' 'Balic Zunic, T.' 'Makovicky, E.' _publ_section_title ; High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced, reversible phase transition with migration of chemical bonds Note: P = 5.27 GPa Note: occupancies not refined Note: phase known as beta-Pb3Bi2S6 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 6756 _journal_page_last 6762 _journal_paper_doi 10.1021/ic800380p _journal_volume 47 _journal_year 2008 _chemical_compound_source Synthetic _chemical_formula_sum 'Bi2 Pb3 S6' _chemical_name_mineral Lillianite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.026 _cell_length_b 23.023 _cell_length_c 4.0233 _cell_volume 1021.321 _database_code_amcsd 0018404 _exptl_crystal_density_diffrn 8.012 _cod_original_formula_sum 'Pb3 Bi2 S6' _cod_database_code 9014185 loop_ _space_group_symop_operation_xyz x,y,z x,y,1/2-z -x,-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z -x,-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 PbM1 0.14900 0.02970 0.25000 0.50000 0.01600 BiM1 0.14900 0.02970 0.25000 0.50000 0.01600 PbM2 0.33590 0.37010 0.75000 0.50000 0.01930 BiM2 0.33590 0.37010 0.75000 0.50000 0.01930 PbM3 0.03960 0.43830 0.25000 1.00000 0.01820 PbM4 0.01500 0.27810 0.75000 0.50000 0.01880 BiM4 0.01500 0.27810 0.75000 0.50000 0.01880 PbM5 0.22350 0.14770 0.75000 0.50000 0.01610 BiM5 0.22350 0.14770 0.75000 0.50000 0.01610 S1 0.47900 0.43920 0.25000 1.00000 0.01200 S2 0.39800 0.11060 0.25000 1.00000 ? S3 0.08300 0.18450 0.25000 1.00000 0.01800 S4 0.33800 0.23780 0.75000 1.00000 0.01500 S5 0.16500 0.34510 0.25000 1.00000 0.00300 S6 0.22300 0.47740 0.75000 1.00000 0.01100