data_global _chemical_name_mineral 'Vurroite' loop_ _publ_author_name 'Pinto D' 'Bonaccorsi E' 'Balic-Zunic T' 'Makovicky E' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 713 _journal_page_last 727 _publ_section_title ; The crystal structure of vurroite, Pb20Sn2(Bi,As)22S54Cl6: OD-character, polytypism, twinning, and modular description ; _database_code_amcsd 0004570 _chemical_compound_source 'Vulcano, Aeolian Islands, Italy' _chemical_formula_sum 'Pb9.6 Bi6.97 As4.71 Sn.72 S27 Cl3' _cell_length_a 8.371 _cell_length_b 45.502 _cell_length_c 27.273 _cell_angle_alpha 90 _cell_angle_beta 98.83 _cell_angle_gamma 90 _cell_volume 10265.092 _exptl_crystal_density_diffrn 6.285 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 PbM1 0.38380 0.12038 0.50934 1.00000 0.04860 PbM2 0.87980 0.11928 0.50973 1.00000 0.05070 PbM3 0.30370 0.07225 0.36465 1.00000 0.05770 PbM4 0.81050 0.07164 0.36639 1.00000 0.05520 PbM5 0.30940 0.16778 0.36618 1.00000 0.05670 PbM6 0.80790 0.16868 0.36905 1.00000 0.05810 PbM7 0.73870 0.99299 0.74970 0.80000 0.06070 BiM7 0.73870 0.99299 0.74970 0.20000 0.06070 PbM8 0.73850 0.22831 0.25004 0.60000 0.04370 BiM8 0.73850 0.22831 0.25004 0.40000 0.04370 PbM9 0.96170 0.09124 0.66089 1.00000 0.05830 PbM10 0.45530 0.09208 0.66800 1.00000 0.08450 PbM11 0.23260 0.17760 0.74450 0.20000 0.02410 BiM11 0.23960 0.16350 0.74440 0.30000 0.02410 AsM11 0.24400 0.15240 0.75210 0.50000 0.02410 SnM12 0.02950 0.12079 0.24990 0.36000 0.04200 BiM12 0.02950 0.12079 0.24990 0.14000 0.04200 SnM13 0.54090 0.12114 0.25010 0.36000 0.04000 BiM13 0.54090 0.12114 0.25010 0.14000 0.04000 BiM14 0.56060 0.25453 0.37186 1.00000 0.03870 AsM15 0.43010 0.25011 0.62980 1.00000 0.03700 BiM16 0.11900 0.21064 0.49487 1.00000 0.05940 AsM17 0.62520 0.20655 0.48640 1.00000 0.02990 AsM18 0.19500 0.16890 0.61290 0.81000 0.02500 BiM18 0.19400 0.16960 0.62890 0.19000 0.02500 BiM19 0.67260 0.16939 0.61481 1.00000 0.06320 AsM20 0.13100 0.04340 0.50490 0.62000 0.04500 BiM20 0.12800 0.04110 0.49970 0.38000 0.04500 BiM21 0.62650 0.04028 0.49896 1.00000 0.04370 AsM22 0.93000 0.00880 0.62780 0.78000 0.02800 BiM22 0.94700 0.00900 0.61140 0.22000 0.02800 BiM23 0.43060 0.00887 0.62198 1.00000 0.05360 S1 0.17200 0.11810 0.59390 0.96430 0.02900 ClS1 0.17200 0.11810 0.59390 0.03570 0.02900 S2 0.66400 0.11470 0.58470 0.96430 0.03200 ClS2 0.66400 0.11470 0.58470 0.03570 0.03200 S3 0.09600 0.08540 0.44840 0.96430 0.03000 ClS3 0.09600 0.08540 0.44840 0.03570 0.03000 S4 0.60000 0.08850 0.45090 0.96430 0.02700 ClS4 0.60000 0.08850 0.45090 0.03570 0.02700 S5 0.10500 0.16030 0.44760 0.96430 0.01900 ClS5 0.10500 0.16030 0.44760 0.03570 0.01900 S6 0.60900 0.16030 0.45560 0.96430 0.03100 ClS6 0.60900 0.16030 0.45560 0.03570 0.03100 S7 0.45600 0.29290 0.67260 0.96430 0.02800 ClS7 0.45600 0.29290 0.67260 0.03570 0.02800 S8 0.54200 0.20590 0.32040 0.96430 0.02300 ClS8 0.54200 0.20590 0.32040 0.03570 0.02300 S9 0.04000 0.12090 0.34180 0.96430 0.02900 ClS9 0.04000 0.12090 0.34180 0.03570 0.02900 S10 0.53500 0.12130 0.34190 0.96430 0.03300 ClS10 0.53500 0.12130 0.34190 0.03570 0.03300 S11 0.04400 0.03380 0.32360 0.96430 0.03200 ClS11 0.04400 0.03380 0.32360 0.03570 0.03200 S12 0.46000 0.96470 0.68280 0.96430 0.02700 ClS12 0.46000 0.96470 0.68280 0.03570 0.02700 S13 0.76300 0.08170 0.24980 0.96430 0.03400 ClS13 0.76300 0.08170 0.24980 0.03570 0.03400 S14 0.76000 0.16020 0.24920 0.96430 0.03500 ClS14 0.76000 0.16020 0.24920 0.03570 0.03500 S15 0.36900 0.06060 0.55120 0.96430 0.03100 ClS15 0.36900 0.06060 0.55120 0.03570 0.03100 S16 0.93500 0.06150 0.55230 0.96430 0.03500 ClS16 0.93500 0.06150 0.55230 0.03570 0.03500 S17 0.62100 0.98180 0.56590 0.96430 0.03800 ClS17 0.62100 0.98180 0.56590 0.03570 0.03800 S18 0.80800 0.01800 0.43260 0.96430 0.02600 ClS18 0.80800 0.01800 0.43260 0.03570 0.02600 S19 0.75600 0.03500 0.66840 0.96430 0.04000 ClS19 0.75600 0.03500 0.66840 0.03570 0.04000 S20 0.16000 0.03450 0.66960 0.96430 0.03500 ClS20 0.16000 0.03450 0.66960 0.03570 0.03500 S21 0.26300 0.22850 0.67260 0.96430 0.02600 ClS21 0.26300 0.22850 0.67260 0.03570 0.02600 S22 0.66000 0.22800 0.67220 0.96430 0.02800 ClS22 0.66000 0.22800 0.67220 0.03570 0.02800 S23 0.39200 0.22730 0.44100 0.96430 0.03000 ClS23 0.39200 0.22730 0.44100 0.03570 0.03000 S24 0.79800 0.22590 0.44060 0.96430 0.02800 ClS24 0.79800 0.22590 0.44060 0.03570 0.02800 S25 0.35800 0.18440 0.55990 0.96430 0.03200 ClS25 0.35800 0.18440 0.55990 0.03570 0.03200 S26 0.95200 0.18560 0.56050 0.96430 0.03100 ClS26 0.95200 0.18560 0.56050 0.03570 0.03100 S27 0.92600 0.15630 0.68170 0.96430 0.03400 ClS27 0.92600 0.15630 0.68170 0.03570 0.03400 S28 0.50800 0.15260 0.68300 0.96430 0.03100 ClS28 0.50800 0.15260 0.68300 0.03570 0.03100 Cl1 0.50000 0.03720 0.75000 1.00000 0.03200 Cl2 0.00000 0.22590 0.75000 1.00000 0.03400 Cl3 0.24200 0.10240 0.74230 1.00000 0.02900 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 PbM1 0.04500 0.05900 0.04100 0.00600 0.00300 -0.00320 PbM2 0.04900 0.06000 0.04280 0.01300 0.00400 -0.00490 PbM3 0.04500 0.04900 0.07700 -0.00090 0.00600 -0.01460 PbM4 0.04500 0.04900 0.06900 -0.00200 0.00300 -0.01300 PbM5 0.05000 0.05000 0.07200 -0.00100 0.01300 0.02020 PbM6 0.04600 0.05000 0.07800 -0.00300 0.00800 0.02380 PbM7 0.04000 0.09700 0.04570 -0.01400 0.00800 -0.00300 BiM7 0.04000 0.09700 0.04570 -0.01400 0.00800 -0.00300 PbM8 0.03800 0.05410 0.03960 -0.00540 0.00700 -0.00070 BiM8 0.03800 0.05410 0.03960 -0.00540 0.00700 -0.00070 PbM9 0.04900 0.06500 0.06000 -0.00600 0.00600 0.00760 PbM10 0.07700 0.07600 0.11400 -0.00200 0.04100 -0.01000 BiM14 0.03600 0.04060 0.04110 -0.00600 0.00900 -0.00700 AsM15 0.03100 0.02800 0.05400 0.00700 0.01000 -0.00100 BiM16 0.04900 0.08800 0.04380 -0.00500 0.01300 -0.00170 AsM17 0.03100 0.01700 0.04700 0.00600 0.02300 0.00600 BiM19 0.05700 0.07900 0.05400 -0.01000 0.00600 -0.01080 BiM21 0.04800 0.04050 0.04350 -0.00200 0.01000 -0.00050 BiM23 0.05200 0.06000 0.04540 0.00300 -0.00300 0.00660