data_global _chemical_name_mineral 'Pellouxite' loop_ _publ_author_name 'Palvadeau P' 'Meerschaut A' 'Orlandi P' 'Moelo Y' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 845 _journal_page_last 855 _publ_section_title ; Lead-antimony sulfosalts from Tuscany (Italy). VII. Crystal structure of pellouxite, ~ (Cu,Ag)2Pb21Sb23S55ClO, an expanded monoclinic derivative of Ba12Bi24S48 hexagonal sub-type (zinkenite group) ; _database_code_amcsd 0007082 _chemical_compound_source 'Tuscany, Italy' _chemical_formula_sum 'Cu.68 Ag.26 Pb10.44 Sb11.56 S27.5 Cl.5 O.5' _cell_length_a 55.824 _cell_length_b 4.0892 _cell_length_c 24.128 _cell_angle_alpha 90 _cell_angle_beta 113.14 _cell_angle_gamma 90 _cell_volume 5064.712 _exptl_crystal_density_diffrn 5.966 _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 Cu1 0.13820 0.00000 0.18420 0.68000 0.04300 Ag1 0.14730 0.00000 0.18530 0.26000 0.04300 Pb1 0.10540 0.00000 0.27820 1.00000 0.02800 Pb2 0.10740 0.00000 0.60280 1.00000 0.02300 Pb3 -0.06400 0.00000 0.12520 1.00000 0.03000 Pb4 0.27360 0.50000 0.20890 1.00000 0.02300 Pb5 0.01790 0.00000 0.22200 1.00000 0.02900 Pb6 0.18600 0.50000 0.15080 1.00000 0.03700 Pb7 0.07030 0.00000 0.41490 1.00000 0.03100 Pb8 0.24760 0.50000 0.35080 1.00000 0.03500 Pb9 0.14490 0.00000 -0.03720 1.00000 0.03500 Pb10 0.14950 0.00000 0.78640 0.50000 0.02400 Sb10 0.14270 0.00000 0.79110 0.50000 0.02400 Pb11 0.10270 0.53900 0.05240 0.22000 0.03100 Sb11 0.09940 0.56800 0.03890 0.28000 0.03100 Pb12 0.28530 0.00000 0.51910 0.50000 0.04200 Sb12 0.28500 0.00000 0.50520 0.50000 0.04200 Sb1 0.18050 0.50000 0.61820 1.00000 0.02500 Sb2 0.14260 0.50000 0.44960 1.00000 0.03900 Sb3 0.22140 0.00000 0.05440 1.00000 0.02900 Sb4 0.07740 0.50000 0.71610 1.00000 0.03800 Sb5 0.03670 0.50000 0.52580 1.00000 0.03800 Sb6 -0.00660 0.50000 0.34360 1.00000 0.03100 Sb7 0.29920 0.05400 0.08770 0.50000 0.01600 Sb8 0.05660 0.57700 0.12080 0.50000 0.02200 Sb9 -0.02010 0.58380 0.04900 0.50000 0.02600 Sb13 0.17890 0.55310 0.32390 0.50000 0.04200 S1 0.10380 0.50000 -0.05820 1.00000 0.02400 S2 0.11800 0.50000 0.69660 1.00000 0.01900 S3 0.05890 0.50000 0.22240 1.00000 0.01900 S4 0.23820 0.00000 0.43230 1.00000 0.02100 S5 0.22560 0.00000 0.15850 1.00000 0.02400 S6 0.27240 0.00000 0.30870 1.00000 0.01700 S7 0.20490 0.00000 0.55240 1.00000 0.02600 S8 0.03350 0.50000 0.32650 1.00000 0.01800 S9 0.10050 0.50000 0.36770 1.00000 0.01800 S10 0.07760 0.50000 0.51130 1.00000 0.01800 S11 0.30630 0.00000 0.19390 1.00000 0.01700 S12 0.09770 0.00000 0.79240 1.00000 0.02300 S13 0.08900 0.00000 0.14530 1.00000 0.02800 S14 -0.02280 0.50000 0.14760 1.00000 0.02200 S15 -0.05940 0.00000 0.01350 1.00000 0.02300 S16 0.14130 0.00000 0.08810 1.00000 0.04700 S17 0.18310 0.50000 0.03300 1.00000 0.02900 S18 0.05820 0.00000 0.61560 1.00000 0.03000 S19 0.25580 0.50000 0.07620 1.00000 0.02700 S20 0.12960 0.00000 0.50170 1.00000 0.02500 S21 -0.02570 0.00000 0.26880 1.00000 0.02900 S22 0.17100 0.00000 0.67630 1.00000 0.02400 S23 0.13790 0.50000 0.23880 1.00000 0.02300 S24 0.01530 0.00000 0.08760 1.00000 0.03000 S25 0.01860 0.00000 0.44180 1.00000 0.03800 S26 0.16090 0.00000 0.37940 1.00000 0.04000 S27 0.15040 0.50000 0.87330 1.00000 0.04000 S28 0.19410 0.00000 0.26370 0.50000 0.03100 Cl 0.19940 0.00000 0.26540 0.50000 0.03100 O1 0.31540 0.50000 0.09250 0.50000 0.02200 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 Cu1 0.05500 0.05500 0.02600 0.00000 0.02400 0.00000 Ag1 0.05500 0.05500 0.02600 0.00000 0.02400 0.00000 Pb1 0.03200 0.02600 0.03100 0.00000 0.01700 0.00000 Pb2 0.02700 0.02600 0.01600 0.00000 0.00800 0.00000 Pb3 0.02500 0.04400 0.02400 0.00000 0.01100 0.00000 Pb4 0.03000 0.01900 0.02600 0.00000 0.01800 0.00000 Pb5 0.02400 0.03200 0.02500 0.00000 0.00200 0.00000 Pb6 0.03300 0.04400 0.03400 0.00000 0.01300 0.00000 Pb7 0.05000 0.02700 0.01800 0.00000 0.01400 0.00000 Pb8 0.04000 0.04100 0.02900 0.00000 0.01700 0.00000 Pb9 0.02000 0.03200 0.04800 0.00000 0.00700 0.00000 Pb10 0.01500 0.02500 0.02100 0.00000 -0.00400 0.00000 Sb10 0.01500 0.02500 0.02100 0.00000 -0.00400 0.00000 Pb11 0.03000 0.05100 0.01200 -0.01500 0.00800 -0.01100 Sb11 0.03000 0.05100 0.01200 -0.01500 0.00800 -0.01100 Pb12 0.05200 0.05700 0.03200 0.00000 0.03200 0.00000 Sb12 0.05200 0.05700 0.03200 0.00000 0.03200 0.00000 Sb1 0.02000 0.03400 0.02200 0.00000 0.01100 0.00000 Sb2 0.02100 0.06300 0.02400 0.00000 -0.00100 0.00000 Sb3 0.02500 0.03600 0.01500 0.00000 -0.00200 0.00000 Sb4 0.02500 0.05800 0.03300 0.00000 0.01500 0.00000 Sb5 0.03000 0.04400 0.05000 0.00000 0.02600 0.00000 Sb6 0.02600 0.04500 0.02800 0.00000 0.01900 0.00000 Sb7 0.02300 0.01000 0.01200 -0.00700 0.00500 -0.00200 Sb8 0.02000 0.03100 0.01600 -0.00700 0.00800 -0.00600 Sb9 0.02300 0.03900 0.01800 -0.00700 0.01000 -0.00900 Sb13 0.03000 0.03100 0.04000 0.00800 -0.01300 -0.00500