data_global _chemical_name_mineral 'Bismuthinite' loop_ _publ_author_name 'Kyono A' 'Kimata M' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 932 _journal_page_last 940 _publ_section_title ; Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 Sample: Sb0.362Bi1.638S3 ; _database_code_amcsd 0003560 _chemical_formula_sum '(Sb.362 Bi1.638) S3' _cell_length_a 11.310 _cell_length_b 3.9526 _cell_length_c 11.119 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 497.063 _exptl_crystal_density_diffrn 6.449 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+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 Sb1 0.48127 0.25000 0.32580 0.16600 0.01748 Bi1 0.48127 0.25000 0.32580 0.83400 0.01748 Sb2 0.34257 0.75000 0.03429 0.19600 0.01887 Bi2 0.34257 0.75000 0.03429 0.80400 0.01887 S1 0.28620 0.25000 0.19310 1.00000 0.01216 S2 0.54940 0.75000 0.12750 1.00000 0.01317 S3 0.37620 0.75000 0.44110 1.00000 0.01444 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 Sb1 0.01840 0.01450 0.01940 0.00000 0.00290 0.00000 Bi1 0.01840 0.01450 0.01940 0.00000 0.00290 0.00000 Sb2 0.01310 0.01940 0.02400 0.00000 -0.00170 0.00000 Bi2 0.01310 0.01940 0.02400 0.00000 -0.00170 0.00000 S1 0.00700 0.01600 0.01400 0.00000 0.00100 0.00000 S2 0.01100 0.01600 0.01300 0.00000 0.00000 0.00000 S3 0.01100 0.01900 0.01400 0.00000 0.00200 0.00000