data_global _chemical_name_mineral 'Gustavite' loop_ _publ_author_name 'Makovicky E' 'Topa D' _journal_name_full 'European Journal of Mineralogy' _journal_volume 23 _journal_year 2011 _journal_page_first 537 _journal_page_last 550 _publ_section_title ; The crystal structure of gustavite, PbAgBi3S6 Analysis of twinning and polytypism using the OD approach ; _database_code_amcsd 0018646 _chemical_compound_source 'Rotgulden, Lungau, Salzburg Land, Austria' _chemical_formula_sum 'Bi2.905 Sb.109 Ag.986 Pb S6' _cell_length_a 7.0567 _cell_length_b 19.6905 _cell_length_c 8.2219 _cell_angle_alpha 90 _cell_angle_beta 106.961 _cell_angle_gamma 90 _cell_volume 1092.741 _exptl_crystal_density_diffrn 6.846 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 Bi1 0.17402 0.36005 0.79503 0.89100 0.01960 Sb1 0.17402 0.36005 0.79503 0.10900 0.01960 Bi2 0.26674 0.55009 0.56396 1.00000 0.01900 Bi3 0.72098 0.44808 0.92732 0.87500 0.01790 Ag3 0.72098 0.44808 0.92732 0.12500 0.01790 Pb 0.62988 0.25026 0.15744 1.00000 0.02750 Ag4 0.15180 0.36653 0.28715 0.86100 0.04630 Bi4 0.15180 0.36653 0.28715 0.13900 0.04630 S1 0.01090 0.49420 0.26500 1.00000 0.02000 S2 0.91050 0.33260 0.48750 1.00000 0.02200 S3 0.49040 0.40200 0.11130 1.00000 0.02500 S4 0.34450 0.24230 0.83600 1.00000 0.02000 S5 0.51870 0.59570 0.36960 1.00000 0.02300 S6 0.91210 0.33390 0.97120 1.00000 0.02000 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 Bi1 0.02380 0.01780 0.01810 -0.00160 0.00760 0.00100 Sb1 0.02380 0.01780 0.01810 -0.00160 0.00760 0.00100 Bi2 0.02290 0.01710 0.01700 0.00070 0.00580 0.00050 Bi3 0.02140 0.01780 0.01560 0.00100 0.00690 -0.00080 Ag3 0.02140 0.01780 0.01560 0.00100 0.00690 -0.00080 Pb 0.02860 0.03430 0.02040 0.00130 0.00850 0.00020 Ag4 0.06000 0.04000 0.03900 0.01670 0.01380 0.00380 Bi4 0.06000 0.04000 0.03900 0.01670 0.01380 0.00380 S1 0.02200 0.01900 0.01900 -0.01100 0.00700 -0.00400 S2 0.02800 0.01600 0.02400 0.00200 0.00900 0.00100 S3 0.02000 0.02200 0.03200 -0.00200 0.00400 -0.00700 S4 0.02000 0.02100 0.01800 0.00100 0.00300 0.00100 S5 0.01800 0.01900 0.03000 -0.00400 0.00100 -0.00900 S6 0.02100 0.01700 0.02200 -0.00300 0.00600 -0.00100