data_global _chemical_name_mineral 'Lillianite' loop_ _publ_author_name 'Olsen L A' 'Balic Zunic T' 'Makovicky E' _journal_name_full 'Inorganic Chemistry' _journal_volume 47 _journal_year 2008 _journal_page_first 6756 _journal_page_last 6762 _publ_section_title ; High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced, reversible phase transition with migration of chemical bonds Note: P = 2.90 GPa Note: occupancies not refined ; _database_code_amcsd 0018402 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pb3 Bi2 S6' _cell_length_a 13.280 _cell_length_b 20.260 _cell_length_c 4.0448 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1088.265 _exptl_crystal_density_diffrn 7.519 _symmetry_space_group_name_H-M 'B b m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2+y,z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,-z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '1/2+x,y,1/2-z' '-x,-y,z' '1/2-x,-y,1/2+z' 'x,1/2-y,z' '1/2+x,1/2-y,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-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 0.08904 0.13358 0.50000 0.50000 0.01760 BiM1 0.08904 0.13358 0.50000 0.50000 0.01760 PbM2 0.36155 0.04829 0.50000 0.50000 0.01720 BiM2 0.36155 0.04829 0.50000 0.50000 0.01720 PbM3 0.32910 0.25000 0.00000 1.00000 0.02720 S1 0.23410 0.09660 0.00000 1.00000 0.02400 S2 0.00000 0.00000 0.50000 1.00000 0.02700 S3 0.18040 0.25000 0.50000 1.00000 0.01900 S4 0.45210 0.16840 0.50000 1.00000 0.02000