data_global _chemical_name_mineral 'Pillaite' loop_ _publ_author_name 'Meerschaut A' 'Palvadeau P' 'Moello Y' 'Orlandi P' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 779 _journal_page_last 790 _publ_section_title ; Lead-antimony sulfosalts from Tuscany (Italy). IV. Crystal structure of pillaite, Pb9Sb10S23ClO0.5, an expanded monoclinic derivative of hexagonal Bi(Bi2S3)9I3, from the zinkenite group Note: changed Pb2(z) to 0.2572 to match reported bond distances ; _database_code_amcsd 0006897 _chemical_compound_source 'Buca della Vena mine, Tuscany, Italy' _chemical_formula_sum 'Pb9.167 Sb9.833 S23 Cl O.5' _cell_length_a 49.49 _cell_length_b 4.1259 _cell_length_c 21.828 _cell_angle_alpha 90 _cell_angle_beta 99.62 _cell_angle_gamma 90 _cell_volume 4394.399 _exptl_crystal_density_diffrn 5.861 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-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 Pb1 0.07530 0.50000 0.25330 1.00000 0.02800 Pb2 -0.00730 0.50000 0.25720 1.00000 0.03200 Pb3 -0.08970 0.50000 0.30520 1.00000 0.02500 Pb4 0.32570 0.00000 0.34540 1.00000 0.03200 Pb5 0.34060 0.00000 0.14960 1.00000 0.02500 Pb6 0.14660 0.50000 0.04330 1.00000 0.03000 Pb7 -0.07490 0.50000 0.10040 1.00000 0.03000 Pb8 0.28970 0.00000 0.49720 0.75000 0.03700 Sb8 0.28970 0.00000 0.49720 0.25000 0.03700 Pb9 0.24360 0.50000 0.34400 0.75000 0.04200 Sb9 0.24360 0.50000 0.34400 0.25000 0.04200 Pb10 0.15790 0.50000 0.24700 0.33333 0.03300 Sb10 0.15790 0.50000 0.24700 0.66667 0.03300 Pb11 0.13270 0.00000 0.39150 0.33333 0.03800 Sb11 0.13270 0.00000 0.39150 0.66667 0.03800 Sb 0.04930 0.00000 0.40320 1.00000 0.03700 Sb1 -0.03070 0.00000 0.42460 1.00000 0.04000 Sb2 0.88900 0.00000 0.46020 1.00000 0.03900 Sb3 0.27410 0.50000 0.19020 1.00000 0.02900 Sb4 0.28530 0.50000 0.01350 1.00000 0.02600 Sb5 0.20830 0.00000 0.17110 1.00000 0.03500 Sb6 -0.00310 0.05710 0.08740 0.50000 0.03600 Sb7 -0.07080 0.06750 -0.06550 0.50000 0.04400 S1 0.16580 0.50000 0.37480 1.00000 0.02900 S2 0.08520 0.50000 0.39010 1.00000 0.03200 S3 0.00810 0.50000 0.41140 1.00000 0.04600 S4 -0.06890 0.50000 0.43650 1.00000 0.03600 S5 0.35590 0.00000 0.47290 1.00000 0.02500 S6 0.29710 0.50000 0.40760 1.00000 0.02600 S7 0.26700 0.00000 0.27290 1.00000 0.03900 S8 0.28160 0.00000 0.10850 1.00000 0.02500 S9 0.28940 0.00000 -0.06260 1.00000 0.03000 S10 0.19600 0.00000 0.27820 1.00000 0.04200 S11 0.23660 0.00000 0.43390 1.00000 0.02700 S12 0.11650 0.00000 0.27300 1.00000 0.02400 S13 0.03490 0.00000 0.28910 1.00000 0.02100 S14 -0.04600 0.00000 0.31340 1.00000 0.02300 S15 0.87500 0.00000 0.34890 1.00000 0.02200 S16 0.32250 0.50000 0.23090 1.00000 0.02400 S17 0.33460 0.50000 0.05060 1.00000 0.02700 S18 0.15890 0.00000 0.13480 1.00000 0.02400 S19 -0.09970 0.50000 0.87450 1.00000 0.02500 S20 -0.03850 0.50000 0.01750 1.00000 0.02800 S21 0.02360 0.50000 0.15200 1.00000 0.02700 S22 -0.03540 0.00000 0.16060 1.00000 0.02500 S23 0.89930 0.00000 0.01250 1.00000 0.01900 Cl 0.39150 0.50000 0.18600 1.00000 0.03000 O 0.20920 0.50000 0.20800 0.50000 0.03700 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 Pb1 0.02300 0.02500 0.03500 0.00000 -0.00200 0.00000 Pb2 0.02100 0.02400 0.04700 0.00000 -0.00100 0.00000 Pb3 0.02300 0.02800 0.02400 0.00000 0.00400 0.00000 Pb4 0.02800 0.03400 0.03500 0.00000 0.01100 0.00000 Pb5 0.02300 0.03000 0.02100 0.00000 0.00300 0.00000 Pb6 0.03300 0.03000 0.02200 0.00000 -0.00700 0.00000 Pb7 0.02700 0.03400 0.02900 0.00000 0.00000 0.00000 Pb8 0.05200 0.03300 0.02800 0.00000 0.00800 0.00000 Sb8 0.05200 0.03300 0.02800 0.00000 0.00800 0.00000 Pb9 0.06200 0.03300 0.03400 0.00000 0.02000 0.00000 Sb9 0.06200 0.03300 0.03400 0.00000 0.02000 0.00000 Pb10 0.02700 0.02400 0.05300 0.00000 0.02700 0.00000 Sb10 0.02700 0.02400 0.05300 0.00000 0.02700 0.00000 Pb11 0.03500 0.03600 0.04100 0.00000 0.00300 0.00000 Sb11 0.03500 0.03600 0.04100 0.00000 0.00300 0.00000 Sb 0.05000 0.03300 0.02300 0.00000 -0.00700 0.00000 Sb1 0.06200 0.03200 0.02200 0.00000 -0.00800 0.00000 Sb2 0.02900 0.06400 0.02100 0.00000 -0.00700 0.00000 Sb3 0.01700 0.02700 0.04500 0.00000 0.01000 0.00000 Sb4 0.01800 0.03300 0.02700 0.00000 0.00400 0.00000 Sb5 0.01400 0.06800 0.02300 0.00000 -0.00100 0.00000 Sb6 0.03700 0.04400 0.03100 -0.00800 0.01600 -0.01200 Sb7 0.02800 0.07200 0.03700 0.01400 0.01500 0.00600