data_global _chemical_name_mineral 'Cannizzarite' loop_ _publ_author_name 'Topa D' 'Makovicky E' 'Dittrich H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 483 _journal_page_last 495 _publ_section_title ; The crystal structure of 7H:12Q cannizzarite from Vulcano, Italy ; _database_code_amcsd 0006281 _chemical_compound_source 'Vulcano, Italy' _chemical_formula_sum 'Pb25 Bi27 S62.39 Se3.61' _cell_length_a 38.86 _cell_length_b 4.090 _cell_length_c 39.83 _cell_angle_alpha 90 _cell_angle_beta 102.30 _cell_angle_gamma 90 _cell_volume 6185.165 _exptl_crystal_density_diffrn 7.038 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-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 PbMe1 0.03180 0.75000 0.21910 1.00000 0.02300 PbMe2 0.00980 0.25000 0.31470 1.00000 0.02700 BiMe3 0.10500 0.75000 0.30930 1.00000 0.02000 BiMe4 0.10270 0.25000 0.39700 1.00000 0.02000 PbMe5 0.19620 0.75000 0.39290 1.00000 0.02800 PbMe6 0.17490 0.25000 0.48830 1.00000 0.03000 BiMe7 0.26810 0.75000 0.48300 1.00000 0.02500 PbMe8 0.26330 0.25000 0.57370 1.00000 0.03100 PbMe9 0.36430 0.75000 0.55410 1.00000 0.03400 BiMe10 0.35080 0.25000 0.64470 1.00000 0.03000 PbMe11 0.44500 0.75000 0.64200 0.50000 0.03500 BiMe11 0.44500 0.75000 0.64200 0.50000 0.03500 PbMe12 0.42520 0.25000 0.73440 1.00000 0.02600 PbMe13 0.47510 0.25000 0.28000 0.50000 0.03100 BiMe13 0.47510 0.25000 0.28000 0.50000 0.03100 BiMe14 0.47930 0.75000 0.19030 1.00000 0.02200 PbMe15 0.38690 0.25000 0.19630 1.00000 0.02600 PbMe16 0.40700 0.75000 0.10010 1.00000 0.02700 BiMe17 0.31340 0.25000 0.10560 1.00000 0.02000 BiMe18 0.31580 0.75000 0.01720 1.00000 0.02700 PbMe19 0.21950 0.25000 0.02530 1.00000 0.02800 PbMe20 0.24100 0.75000 0.93180 1.00000 0.02100 BiMe21 0.14740 0.25000 0.93490 1.00000 0.01900 PbMe22 0.15660 0.75000 0.84390 1.00000 0.02700 PbMe23 0.05500 0.25000 0.86640 1.00000 0.02300 BiMe24 0.06170 0.75000 0.77550 1.00000 0.02000 PbMe25 0.04150 0.25000 0.98110 1.00000 0.01400 BiMe26 0.03040 0.25000 0.08670 1.00000 0.01400 BiMe27 0.11760 0.75000 0.05040 1.00000 0.01400 PbMe28 0.10360 0.75000 0.15520 0.50000 0.01800 BiMe28 0.10360 0.75000 0.15520 0.50000 0.01800 PbMe29 0.18690 0.25000 0.12440 0.50000 0.01500 BiMe29 0.18690 0.25000 0.12440 0.50000 0.01500 PbMe30 0.17010 0.25000 0.22900 0.50000 0.02000 BiMe30 0.17010 0.25000 0.22900 0.50000 0.02000 PbMe31 0.25930 0.75000 0.19740 0.50000 0.01600 BiMe31 0.25930 0.75000 0.19740 0.50000 0.01600 PbMe32 0.24060 0.75000 0.30190 1.00000 0.01700 BiMe33 0.32530 0.25000 0.27240 1.00000 0.01700 PbMe34 0.30890 0.25000 0.37670 0.50000 0.01400 BiMe34 0.30890 0.25000 0.37670 0.50000 0.01400 PbMe35 0.39690 0.75000 0.34240 1.00000 0.01600 PbMe36 0.38470 0.75000 0.44740 0.50000 0.01600 BiMe36 0.38470 0.75000 0.44740 0.50000 0.01600 PbMe37 0.46790 0.25000 0.41220 1.00000 0.01900 BiMe38 0.45670 0.25000 0.51730 1.00000 0.01700 BiMe39 0.45720 0.75000 0.01470 1.00000 0.02000 BiMe40 0.47510 0.75000 0.91010 1.00000 0.02400 PbMe41 0.38680 0.25000 0.94280 0.50000 0.02100 BiMe41 0.38680 0.25000 0.94280 0.50000 0.02100 PbMe42 0.40120 0.25000 0.83750 0.50000 0.02300 BiMe42 0.40120 0.25000 0.83750 0.50000 0.02300 PbMe43 0.31800 0.75000 0.87080 0.50000 0.01900 BiMe43 0.31800 0.75000 0.87080 0.50000 0.01900 BiMe44 0.33010 0.75000 0.76550 1.00000 0.02200 BiMe45 0.24430 0.25000 0.80120 1.00000 0.02000 PbMe46 0.25450 0.25000 0.69400 0.50000 0.02400 BiMe46 0.25450 0.25000 0.69400 0.50000 0.02400 PbMe47 0.17200 0.75000 0.73290 1.00000 0.02800 BiMe48 0.18270 0.75000 0.62750 1.00000 0.02700 BiMe49 0.09510 0.25000 0.66380 1.00000 0.03000 BiMe50 0.10980 0.25000 0.55940 1.00000 0.02400 PbMe51 0.02610 0.75000 0.58930 1.00000 0.03200 BiMe52 0.04480 0.75000 0.48550 1.00000 0.03200 S1 0.06160 0.25000 0.27430 1.00000 0.04100 S2 0.06240 0.75000 0.35440 1.00000 0.01300 S3 0.14650 0.25000 0.35320 1.00000 0.01700 S4 0.14600 0.75000 0.43340 1.00000 ? S5 0.22600 0.25000 0.44500 1.00000 0.01900 S6 0.22430 0.75000 0.52500 1.00000 0.02000 S7 0.30670 0.25000 0.52410 1.00000 0.02100 S8 0.31780 0.75000 0.59990 1.00000 0.00800 S9 0.39690 0.25000 0.60440 1.00000 0.01300 S10 0.39580 0.75000 0.68310 1.00000 0.01500 S11 0.47510 0.25000 0.69120 1.00000 0.03600 S12 0.51750 0.25000 0.23430 1.00000 0.00900 S13 0.43510 0.75000 0.23320 1.00000 0.00400 S14 0.43650 0.25000 0.15430 1.00000 0.01800 S15 0.35640 0.75000 0.14300 1.00000 0.01500 S16 0.35780 0.25000 0.06080 1.00000 0.00800 S17 0.27360 0.75000 0.06450 1.00000 0.01300 S18 0.27200 0.25000 0.98620 1.00000 0.02300 S19 0.19240 0.75000 0.97340 1.00000 ? S20 0.19560 0.25000 0.89450 1.00000 ? S21 0.11380 0.75000 0.89230 1.00000 0.01400 S22 0.09880 0.25000 0.81730 1.00000 0.02000 S23 0.01920 0.75000 0.81940 1.00000 0.00200 S24 0.98330 0.75000 0.26010 1.00000 0.02000 S25 0.03980 0.75000 0.93000 0.57000 0.02400 Se25 0.03980 0.75000 0.93000 0.43000 0.02400 S26 0.03590 0.75000 0.03380 1.00000 0.02000 S27 0.02910 0.75000 0.13360 0.86000 0.01400 Se27 0.02910 0.75000 0.13360 0.14000 0.01400 S28 0.11930 0.25000 0.00290 0.69000 0.02000 Se28 0.11930 0.25000 0.00290 0.31000 0.02000 S29 0.11260 0.25000 0.10140 1.00000 0.00800 S30 0.09650 0.25000 0.20160 0.62000 0.02200 Se30 0.09650 0.25000 0.20160 0.38000 0.02200 S31 0.18760 0.75000 0.07420 0.77000 0.02700 Se31 0.18760 0.75000 0.07420 0.23000 0.02700 S32 0.17930 0.75000 0.17650 1.00000 0.01300 S33 0.16680 0.75000 0.27450 0.90000 0.01600 Se33 0.16680 0.75000 0.27450 0.10000 0.01600 S34 0.26240 0.25000 0.15230 1.00000 0.01200 S35 0.24790 0.25000 0.24970 1.00000 0.00500 S36 0.23670 0.25000 0.35120 0.73000 0.02300 Se36 0.23670 0.25000 0.35120 0.27000 0.02300 S37 0.33030 0.75000 0.22510 0.67000 0.02500 Se37 0.33030 0.75000 0.22510 0.33000 0.02500 S38 0.31600 0.75000 0.32390 1.00000 0.00800 S39 0.30850 0.75000 0.42460 0.76000 0.02500 Se39 0.30850 0.75000 0.42460 0.24000 0.02500 S40 0.39710 0.25000 0.29460 1.00000 0.00100 S41 0.38930 0.25000 0.39460 0.89000 0.02100 Se41 0.38930 0.25000 0.39460 0.11000 0.02100 S42 0.38580 0.25000 0.49760 1.00000 0.00600 S43 0.47190 0.75000 0.36370 0.44000 0.03100 Se43 0.47190 0.75000 0.36370 0.56000 0.03100 S44 0.46060 0.75000 0.46650 1.00000 0.00700 S45 0.45460 0.75000 0.56450 1.00000 0.01500 S46 0.45460 0.25000 0.06220 1.00000 0.00300 S47 0.46370 0.25000 0.96390 1.00000 0.02200 S48 0.47720 0.25000 0.86280 1.00000 0.02300 S49 0.38590 0.75000 0.99040 1.00000 0.00900 S50 0.39600 0.75000 0.88910 1.00000 0.03100 S51 0.40010 0.75000 0.78770 1.00000 0.00900 S52 0.31340 0.25000 0.91890 0.82000 0.01200 Se52 0.31340 0.25000 0.91890 0.18000 0.01200 S53 0.32380 0.25000 0.82010 1.00000 0.02900 S54 0.33070 0.25000 0.71930 1.00000 0.00700 S55 0.24440 0.75000 0.84780 1.00000 0.00400 S56 0.24810 0.75000 0.74610 1.00000 0.01900 S57 0.25540 0.75000 0.64490 1.00000 0.00400 S58 0.17280 0.25000 0.78440 1.00000 0.03100 S59 0.17700 0.25000 0.67950 1.00000 0.02600 S60 0.18200 0.25000 0.58020 0.78000 0.03400 Se60 0.18200 0.25000 0.58020 0.22000 0.03400 S61 0.09280 0.75000 0.71010 0.89000 0.01500 Se61 0.09280 0.75000 0.71010 0.11000 0.01500 S62 0.10580 0.75000 0.61070 1.00000 0.04100 S63 0.11570 0.75000 0.51570 1.00000 0.01500 S64 0.02710 0.25000 0.64020 1.00000 0.03500 S65 0.03150 0.25000 0.53940 1.00000 0.05700 S66 0.04850 0.25000 0.44010 1.00000 0.02600 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 PbMe1 0.01800 0.02000 0.02700 0.00000 -0.00200 0.00000 PbMe2 0.04200 0.02000 0.01600 0.00000 -0.00100 0.00000 BiMe3 0.02100 0.01700 0.02000 0.00000 0.00100 0.00000 BiMe4 0.02400 0.02700 0.00800 0.00000 0.00100 0.00000 PbMe5 0.03300 0.02900 0.02400 0.00000 0.01000 0.00000 PbMe6 0.02500 0.03200 0.03500 0.00000 0.01200 0.00000 BiMe7 0.01700 0.02700 0.03000 0.00000 0.00500 0.00000 PbMe8 0.03100 0.02800 0.03400 0.00000 0.00400 0.00000 PbMe9 0.04600 0.03400 0.01900 0.00000 0.00200 0.00000 BiMe10 0.04700 0.02300 0.01900 0.00000 0.00400 0.00000 PbMe11 0.04300 0.03100 0.02600 0.00000 -0.00200 0.00000 BiMe11 0.04300 0.03100 0.02600 0.00000 -0.00200 0.00000 PbMe12 0.02600 0.02700 0.01800 0.00000 -0.01100 0.00000 PbMe13 0.02700 0.02500 0.03300 0.00000 -0.01100 0.00000 BiMe13 0.02700 0.02500 0.03300 0.00000 -0.01100 0.00000 BiMe14 0.02300 0.01800 0.02600 0.00000 0.00700 0.00000 PbMe15 0.01600 0.02400 0.03700 0.00000 0.00200 0.00000 PbMe16 0.03100 0.01700 0.03100 0.00000 0.00400 0.00000 BiMe17 0.01700 0.01300 0.03000 0.00000 0.00300 0.00000 BiMe18 0.03000 0.01100 0.03700 0.00000 0.00200 0.00000 PbMe19 0.03700 0.01900 0.03100 0.00000 0.01400 0.00000 PbMe20 0.01500 0.01300 0.03300 0.00000 -0.00100 0.00000 BiMe21 0.02000 0.01000 0.02700 0.00000 0.00500 0.00000 PbMe22 0.02800 0.01600 0.03500 0.00000 0.00100 0.00000 PbMe23 0.03200 0.01700 0.01500 0.00000 -0.01000 0.00000 BiMe24 0.02000 0.01900 0.01800 0.00000 -0.00200 0.00000 PbMe25 0.01100 0.00600 0.02100 0.00000 -0.00700 0.00000 BiMe26 0.01000 0.01200 0.01500 0.00000 -0.00700 0.00000 BiMe27 0.01300 0.00600 0.01800 0.00000 -0.00800 0.00000 PbMe28 0.01600 0.00700 0.02500 0.00000 -0.01100 0.00000 BiMe28 0.01600 0.00700 0.02500 0.00000 -0.01100 0.00000 PbMe29 0.01600 0.00800 0.01900 0.00000 -0.00100 0.00000 BiMe29 0.01600 0.00800 0.01900 0.00000 -0.00100 0.00000 PbMe30 0.01600 0.01100 0.02900 0.00000 -0.00400 0.00000 BiMe30 0.01600 0.01100 0.02900 0.00000 -0.00400 0.00000 PbMe31 0.02100 0.00800 0.01600 0.00000 -0.00200 0.00000 BiMe31 0.02100 0.00800 0.01600 0.00000 -0.00200 0.00000 PbMe32 0.01200 0.01600 0.01800 0.00000 -0.00400 0.00000 BiMe33 0.01100 0.01100 0.02400 0.00000 -0.00500 0.00000 PbMe34 0.00500 0.01900 0.01300 0.00000 -0.00800 0.00000 BiMe34 0.00500 0.01900 0.01300 0.00000 -0.00800 0.00000 PbMe35 0.00900 0.01900 0.01500 0.00000 -0.00600 0.00000 PbMe36 0.01900 0.02200 0.00500 0.00000 0.00200 0.00000 BiMe36 0.01900 0.02200 0.00500 0.00000 0.00200 0.00000 PbMe37 0.01500 0.01600 0.02100 0.00000 -0.00700 0.00000 BiMe38 0.01300 0.02800 0.00600 0.00000 -0.00600 0.00000 BiMe39 0.02200 0.01500 0.02200 0.00000 0.00600 0.00000 BiMe40 0.02900 0.01500 0.02500 0.00000 0.00100 0.00000 PbMe41 0.02500 0.01700 0.02400 0.00000 0.00800 0.00000 BiMe41 0.02500 0.01700 0.02400 0.00000 0.00800 0.00000 PbMe42 0.02400 0.01800 0.02600 0.00000 -0.00100 0.00000 BiMe42 0.02400 0.01800 0.02600 0.00000 -0.00100 0.00000 PbMe43 0.02500 0.01900 0.01500 0.00000 0.00900 0.00000 BiMe43 0.02500 0.01900 0.01500 0.00000 0.00900 0.00000 BiMe44 0.02700 0.01600 0.02400 0.00000 0.00900 0.00000 BiMe45 0.02000 0.01900 0.02700 0.00000 0.00500 0.00000 PbMe46 0.03200 0.02800 0.01400 0.00000 0.00700 0.00000 BiMe46 0.03200 0.02800 0.01400 0.00000 0.00700 0.00000 PbMe47 0.02400 0.02800 0.03100 0.00000 0.00100 0.00000 BiMe48 0.02500 0.03100 0.02700 0.00000 0.00600 0.00000 BiMe49 0.03100 0.02800 0.03700 0.00000 0.01600 0.00000 BiMe50 0.02600 0.03800 0.01300 0.00000 0.01300 0.00000 PbMe51 0.03000 0.03900 0.02700 0.00000 0.00900 0.00000 BiMe52 0.03300 0.04200 0.02400 0.00000 0.01200 0.00000