data_global _chemical_name_mineral 'Steropesite' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Campostrini I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 373 _journal_page_last 380 _publ_section_title ; Steropesite, Tl3BiCl6, a new thallium bismuth chloride from La Fossa crater, Vulcano, Aeolian Islands, Italy ; _database_code_amcsd 0006287 _chemical_compound_source 'La Fossa crater, Vulcano, Aeolian Islands, Italy' _chemical_formula_sum 'Tl3 Bi Cl5.322 Br.558' _cell_length_a 26.686 _cell_length_b 15.127 _cell_length_c 13.014 _cell_angle_alpha 90 _cell_angle_beta 108.11 _cell_angle_gamma 90 _cell_volume 4993.230 _exptl_crystal_density_diffrn 5.616 _symmetry_space_group_name_H-M 'C 1 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' 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 Tll -0.03318 -0.36844 -0.48112 1.00000 0.06020 Tl2 -0.16074 -0.36256 -0.20010 1.00000 0.05720 Tl3 -0.05407 0.15439 0.52552 1.00000 0.07750 Tl4 0.33229 -0.66856 0.25163 1.00000 0.05000 Tl5 0.15839 -0.33754 0.63392 1.00000 0.05150 Tl6 -0.33490 0.11361 -0.02024 1.00000 0.05970 Tl7 0.05579 -0.38652 0.23997 1.00000 0.08750 Tl8 0.02533 -0.10958 -0.28359 1.00000 0.06320 Tl9 -0.34696 0.42358 -0.53056 1.00000 0.05100 Tl10 0.15184 -0.13637 0.14403 1.00000 0.06740 Tl11 -0.16214 0.10996 0.11014 1.00000 0.05500 Tl12 -0.15739 -0.58543 -0.38805 1.00000 0.06660 Bi1 -0.00830 -0.12480 0.36968 1.00000 0.02500 Bi2 0.24734 -0.37303 0.37604 1.00000 0.02380 Bi3 0.00352 -0.37326 -0.11938 1.00000 0.02430 Bi4 -0.25202 0.37855 -0.13153 1.00000 0.02810 Cll -0.04950 -0.27660 0.26450 0.88700 0.04900 Brl -0.04950 -0.27660 0.26450 0.09300 0.04900 Cl2 0.05660 -0.10910 0.24960 0.88700 0.05200 Br2 0.05660 -0.10910 0.24960 0.09300 0.05200 Cl3 0.03620 0.02590 0.47510 0.88700 0.05100 Br3 0.03620 0.02590 0.47510 0.09300 0.05100 Cl4 -0.07410 -0.15120 0.49400 0.88700 0.04700 Br4 -0.07410 -0.15120 0.49400 0.09300 0.04700 Cl5 -0.07970 -0.03150 0.20790 0.88700 0.05500 Br5 -0.07970 -0.03150 0.20790 0.09300 0.05500 Cl6 0.06260 -0.21470 0.51970 0.88700 0.05700 Br6 0.06260 -0.21470 0.51970 0.09300 0.05700 Cl7 0.24560 -0.28920 0.19250 0.88700 0.04200 Br7 0.24560 -0.28920 0.19250 0.09300 0.04200 Cl8 0.16240 -0.26780 0.38160 0.88700 0.04900 Br8 0.16240 -0.26780 0.38160 0.09300 0.04900 Cl9 0.24850 -0.45480 0.56760 0.88700 0.04300 Br9 0.24850 -0.45480 0.56760 0.09300 0.04300 Cl10 0.32960 -0.47670 0.36570 0.88700 0.04600 Br10 0.32960 -0.47670 0.36570 0.09300 0.04600 Clll 0.32740 -0.26290 0.49410 0.88700 0.04100 Brll 0.32740 -0.26290 0.49410 0.09300 0.04100 Cl12 0.17250 -0.48350 0.26610 0.88700 0.05300 Br12 0.17250 -0.48350 0.26610 0.09300 0.05300 Cl13 -0.05610 -0.39650 0.00960 0.88700 0.04800 Br13 -0.05610 -0.39650 0.00960 0.09300 0.04800 Cl14 0.06470 -0.51760 -0.02110 0.88700 0.04700 Br14 0.06470 -0.51760 -0.02110 0.09300 0.04700 Cl15 0.06500 -0.35220 -0.24710 0.88700 0.05600 Br15 0.06500 -0.35220 -0.24710 0.09300 0.05600 Cl16 -0.06050 -0.23290 -0.21690 0.88700 0.05100 Br16 -0.06050 -0.23290 -0.21690 0.09300 0.05100 Cl17 0.06840 -0.27250 0.04080 0.88700 0.05000 Br17 0.06840 -0.27250 0.04080 0.09300 0.05000 Cl18 -0.05900 -0.47670 -0.26490 0.88700 0.07100 Br18 -0.05900 -0.47670 -0.26490 0.09300 0.07100 Cl19 -0.35460 0.36520 -0.15490 0.88700 0.01600 Br19 -0.35460 0.36520 -0.15490 0.09300 0.01600 Cl20 -0.23890 0.42120 0.07570 0.88700 0.06600 Br20 -0.23890 0.42120 0.07570 0.09300 0.06600 Cl21 -0.14970 0.40860 -0.11220 0.88700 0.06400 Br21 -0.14970 0.40860 -0.11220 0.09300 0.06400 Cl22 -0.26220 0.33120 -0.34080 0.88700 0.05400 Br22 -0.26220 0.33120 -0.34080 0.09300 0.05400 Cl23 -0.26180 0.55710 -0.15520 0.88700 0.07400 Br23 -0.26180 0.55710 -0.15520 0.09300 0.07400 Cl24 -0.24370 0.20020 -0.10120 0.88700 0.05500 Br24 -0.24370 0.20020 -0.10120 0.09300 0.05500 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 Tll 0.04630 0.06120 0.06680 -0.00220 0.00870 0.01250 Tl2 0.03860 0.07530 0.05490 0.00190 0.01040 0.01270 Tl3 0.08420 0.09580 0.08370 0.03090 0.03930 0.03300 Tl4 0.03870 0.06100 0.04920 -0.00720 0.00092 0.00110 Tl5 0.03850 0.04910 0.06630 0.00930 0.01520 0.01570 Tl6 0.03150 0.07290 0.06900 -0.00030 0.00720 0.01750 Tl7 0.05400 0.13580 0.07410 0.00990 0.02200 0.04780 Tl8 0.05410 0.07350 0.06240 -0.01060 0.01840 -0.01860 Tl9 0.03960 0.05470 0.05570 0.00020 0.01040 -0.00500 Tl10 0.04670 0.06260 0.09290 -0.01480 0.02160 -0.01730 Tl11 0.03230 0.05880 0.07140 0.00810 0.01270 0.01310 Tl12 0.05140 0.05890 0.09180 -0.01540 0.02560 -0.03700 Bi1 0.02600 0.02740 0.02230 0.00440 0.00860 0.00240 Bi2 0.01990 0.02690 0.02360 -0.00180 0.00540 -0.00150 Bi3 0.02420 0.02790 0.02050 -0.00110 0.00640 -0.00150 Bi4 0.02100 0.03120 0.02970 -0.00010 0.00480 -0.00210 Cll 0.06100 0.03200 0.05400 0.00400 0.01700 -0.01600 Brl 0.06100 0.03200 0.05400 0.00400 0.01700 -0.01600 Cl2 0.03800 0.08900 0.03600 0.01300 0.01900 0.00900 Br2 0.03800 0.08900 0.03600 0.01300 0.01900 0.00900 Cl3 0.05200 0.04500 0.05500 -0.00400 0.01400 -0.02100 Br3 0.05200 0.04500 0.05500 -0.00400 0.01400 -0.02100 Cl4 0.04100 0.07300 0.03500 0.00700 0.02400 0.00200 Br4 0.04100 0.07300 0.03500 0.00700 0.02400 0.00200 Cl5 0.03500 0.07100 0.05400 0.01800 0.00700 0.02800 Br5 0.03500 0.07100 0.05400 0.01800 0.00700 0.02800 Cl6 0.04400 0.06300 0.06600 0.02900 0.02200 0.03800 Br6 0.04400 0.06300 0.06600 0.02900 0.02200 0.03800 Cl7 0.05700 0.03800 0.03300 -0.00200 0.01500 0.00900 Br7 0.05700 0.03800 0.03300 -0.00200 0.01500 0.00900 Cl8 0.05300 0.03600 0.06100 0.01400 0.02000 -0.00200 Br8 0.05300 0.03600 0.06100 0.01400 0.02000 -0.00200 Cl9 0.03600 0.05200 0.03700 -0.00300 0.00700 -0.00200 Br9 0.03600 0.05200 0.03700 -0.00300 0.00700 -0.00200 Cl10 0.04600 0.04200 0.05100 0.01300 0.01700 -0.01400 Br10 0.04600 0.04200 0.05100 0.01300 0.01700 -0.01400 Clll 0.03900 0.04300 0.03600 -0.00700 0.00500 -0.00500 Brll 0.03900 0.04300 0.03600 -0.00700 0.00500 -0.00500 Cl12 0.04800 0.03900 0.06900 -0.01300 0.01500 -0.02100 Br12 0.04800 0.03900 0.06900 -0.01300 0.01500 -0.02100 Cl13 0.04500 0.06100 0.04100 3.00000 0.02000 0.00800 Br13 0.04500 0.06100 0.04100 3.00000 0.02000 0.00800 Cl14 0.04200 0.04100 0.05200 -0.00300 0.00700 0.01100 Br14 0.04200 0.04100 0.05200 -0.00300 0.00700 0.01100 Cl15 0.03500 0.09400 0.04300 0.00700 0.02000 -0.00100 Br15 0.03500 0.09400 0.04300 0.00700 0.02000 -0.00100 Cl16 0.04800 0.04400 0.06000 0.00700 0.01600 0.01500 Br16 0.04800 0.04400 0.06000 0.00700 0.01600 0.01500 Cl17 0.05800 0.04400 0.04500 -0.01700 0.01500 -0.01300 Br17 0.05800 0.04400 0.04500 -0.01700 0.01500 -0.01300 Cl18 0.07100 0.08000 0.06500 -0.01600 0.02800 -0.03600 Br18 0.07100 0.08000 0.06500 -0.01600 0.02800 -0.03600 Cl19 0.01700 0.15100 0.28000 0.00000 0.01500 -0.09800 Br19 0.01700 0.15100 0.28000 0.00000 0.01500 -0.09800 Cl20 0.09400 0.06400 0.03800 -0.01300 0.01700 0.00700 Br20 0.09400 0.06400 0.03800 -0.01300 0.01700 0.00700 Cl21 0.02600 0.07000 0.09100 -0.00300 0.01400 0.01300 Br21 0.02600 0.07000 0.09100 -0.00300 0.01400 0.01300 Cl22 0.07000 0.05800 0.03000 0.00300 0.01000 0.00800 Br22 0.07000 0.05800 0.03000 0.00300 0.01000 0.00800 Cl23 0.09700 0.05800 0.07800 0.02000 0.04400 0.01800 Br23 0.09700 0.05800 0.07800 0.02000 0.04400 0.01800 Cl24 0.08200 0.03700 0.05900 0.01000 0.04200 0.01200 Br24 0.08200 0.03700 0.05900 0.01000 0.04200 0.01200