data_global _chemical_name_mineral 'Sartorite' loop_ _publ_author_name 'Berlepsch P' 'Armbruster T' 'Makovicky E' 'Topa D' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 450 _journal_page_last 461 _publ_section_title ; Another step toward understanding the true nature of sartorite: Determination and refinement of a ninefold superstructure ; _database_code_amcsd 0002988 _chemical_formula_sum 'Pb9.536 As17.464 S35' _cell_length_a 37.71 _cell_length_b 7.898 _cell_length_c 20.106 _cell_angle_alpha 90 _cell_angle_beta 101.993 _cell_angle_gamma 90 _cell_volume 5857.537 _exptl_crystal_density_diffrn 4.997 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Pb1 0.11812 0.06199 0.31086 1.00000 0.05400 Pb2 0.23129 0.08379 0.31078 1.00000 0.05990 Pb3 0.34273 -0.59717 -0.18503 1.00000 0.05140 Pb4 0.45338 0.09418 0.31461 1.00000 0.05680 Pb5 0.43835 0.64077 0.18296 1.00000 0.05330 Pb6 0.33030 -0.40497 0.20582 1.00000 0.04880 Pb7 0.21828 -0.41642 0.20383 1.00000 0.06130 Pb8 -0.10761 0.07053 0.29305 1.00000 0.05530 Pb9 0.00536 0.07666 0.29546 1.00000 0.05330 As1 0.14473 -0.16120 0.50326 1.00000 0.04090 As2 -0.14122 0.49700 0.37925 1.00000 0.03830 As3 0.23534 -0.17930 0.48906 1.00000 0.04390 As4 0.26684 -0.00590 0.13459 1.00000 0.04150 Pb5a 0.36331 -0.27580 -0.01780 0.31800 0.04070 As5b 0.36549 -0.30880 -0.00440 0.68200 0.04860 As6 0.36103 0.02210 0.11955 1.00000 0.04540 As7 0.46747 0.70810 0.01033 1.00000 0.04810 As8 0.49761 0.03540 0.13258 1.00000 0.04210 As9a 0.40850 -0.70930 0.01030 0.67000 0.05700 As9b 0.42240 -0.66190 0.01970 0.33000 0.02200 As10 0.40337 0.50950 0.36345 1.00000 0.04210 As11 0.30861 0.18500 0.49187 1.00000 0.03780 As12 0.28781 0.52180 0.38204 1.00000 0.06780 Pb13a 0.19864 0.25240 0.52610 0.21800 0.03760 As13b 0.20500 0.19350 0.54170 0.78200 0.05150 As14 0.18075 0.48190 0.36831 1.00000 0.03910 As15 0.07986 0.16970 0.49597 1.00000 0.04400 As16 0.07553 0.49600 0.38595 1.00000 0.04850 As17 0.01729 -0.18300 0.47361 1.00000 0.05420 As18 0.04364 -0.02600 0.13245 1.00000 0.03670 S1 0.05914 0.35480 0.28600 1.00000 0.03690 S2 0.06506 -0.04690 0.41880 1.00000 0.05130 S3 -0.10464 0.29960 0.44320 1.00000 0.04130 S4 0.09407 0.14770 0.15330 1.00000 0.03640 S5 0.17148 0.33630 0.26980 1.00000 0.04460 S6 0.19372 0.00680 0.42870 1.00000 0.04150 S7 0.19347 -0.33250 0.53840 1.00000 0.04950 S8 0.22449 0.16910 0.16050 1.00000 0.04400 S9 0.28301 0.37470 0.28530 1.00000 0.03780 S10 0.30124 -0.03840 0.42080 1.00000 0.04830 S11 0.32402 -0.18020 0.06480 1.00000 0.06400 S12 0.31640 0.17240 0.15810 1.00000 0.04040 S13 0.39195 0.35400 0.26860 1.00000 0.04620 S14 0.40903 -0.51480 -0.07410 1.00000 0.04310 S15 0.42766 0.85920 0.05980 1.00000 0.05190 S16 0.49967 0.87880 0.22700 1.00000 0.05040 S17 0.47646 0.47240 0.07820 1.00000 0.04770 S18 0.52090 0.84880 0.06610 1.00000 0.04440 S19 0.55163 0.18550 0.16250 1.00000 0.04090 S20 0.38472 -0.11840 0.21560 1.00000 0.04440 S21 0.37864 -0.53560 0.07410 1.00000 0.04130 S22 0.34784 0.34240 0.44250 1.00000 0.04360 S23 0.35571 0.68510 0.34070 1.00000 0.04260 S24 0.27767 -0.15220 0.23260 1.00000 0.04020 S25 0.25394 0.01330 0.57630 1.00000 0.03780 S26 0.25844 0.34090 0.44150 1.00000 0.04270 S27 0.22385 0.66860 0.34480 1.00000 0.03880 S28 -0.16240 0.35200 0.28270 1.00000 0.03970 S29 0.15915 0.05100 0.58420 1.00000 0.04400 S30 0.11955 0.31540 0.44320 1.00000 0.04390 S31 -0.13158 0.15530 0.15220 1.00000 0.04000 S32 -0.05376 0.33210 0.26700 1.00000 0.03980 S33 -0.02922 -0.00200 0.42730 1.00000 0.03630 S34 0.03377 0.34750 0.45580 1.00000 0.06800 S35 0.00347 0.16170 0.15500 1.00000 0.03650 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 0.04770 0.05680 0.05620 -0.00690 0.00810 -0.00400 Pb2 0.05490 0.05650 0.07310 0.01340 0.02430 0.00470 Pb3 0.04400 0.05790 0.05110 0.00500 0.00680 -0.00090 Pb4 0.04730 0.04610 0.08150 -0.00020 0.02330 0.00130 Pb5 0.03900 0.06410 0.05710 -0.00120 0.01070 -0.00530 Pb6 0.03950 0.04750 0.05870 0.00470 0.00830 -0.00470 Pb7 0.04200 0.06030 0.08300 -0.00810 0.01580 -0.00650 Pb8 0.04460 0.05380 0.06840 -0.00900 0.01390 -0.00780 Pb9 0.05150 0.05260 0.06060 0.01410 0.02240 0.00940 As1 0.03500 0.04370 0.04340 0.00000 0.00640 0.00620 As2 0.03730 0.03840 0.04030 0.00250 0.01010 -0.00360 As3 0.04410 0.04760 0.04030 -0.00980 0.00950 -0.00780 As4 0.03670 0.04230 0.04220 0.00150 0.00090 -0.00370 As6 0.05370 0.04010 0.04480 0.00080 0.01580 0.00170 As7 0.03910 0.06060 0.04480 0.00030 0.00900 0.00080 As8 0.03770 0.03920 0.04870 0.00310 0.00740 -0.00050 As9a 0.07600 0.04500 0.05900 0.00100 0.03200 -0.00200 As9b 0.01100 0.01600 0.03600 -0.01200 -0.00200 -0.00500 As10 0.03810 0.04530 0.04230 0.00120 0.00700 0.00470 As11 0.03740 0.04090 0.03470 0.00550 0.00680 0.00090 As12 0.11800 0.04520 0.04970 -0.03360 0.03920 -0.01380 Pb13a 0.04200 0.02700 0.04500 -0.00700 0.01200 -0.00500 As13b 0.04600 0.03700 0.07800 0.00210 0.02800 0.01500 As14 0.03080 0.04480 0.04040 0.00080 0.00440 0.00320 As15 0.03490 0.04400 0.04880 -0.00010 -0.00080 0.00820 As16 0.06310 0.03600 0.04040 0.00230 -0.00290 -0.00270 As17 0.05590 0.05830 0.04520 0.00820 0.00280 -0.00350 As18 0.03260 0.03740 0.03880 -0.00020 0.00450 -0.00600 S1 0.03500 0.03700 0.03700 -0.00410 0.00200 -0.00400 S2 0.05900 0.03700 0.05500 -0.00500 0.00300 0.00300 S3 0.03400 0.04900 0.04000 0.00000 0.00700 0.00700 S4 0.03500 0.03300 0.04200 -0.00210 0.00900 0.00100 S5 0.03700 0.03800 0.05700 -0.00200 0.00700 -0.01100 S6 0.04800 0.04500 0.03300 -0.00200 0.01200 0.00000 S7 0.03400 0.04400 0.07100 -0.00300 0.01200 0.00600 S8 0.03900 0.04500 0.04700 0.00100 0.00600 -0.00100 S9 0.03800 0.03700 0.03900 0.00220 0.00900 -0.00100 S10 0.05500 0.03600 0.05600 -0.00200 0.01700 0.00100 S11 0.07400 0.04800 0.06300 -0.00600 -0.00400 -0.01100 S12 0.04300 0.02800 0.05000 -0.00300 0.00900 0.00300 S13 0.03700 0.04000 0.05900 0.00400 0.00600 -0.00800 S14 0.04200 0.04800 0.04000 -0.00700 0.00900 -0.00200 S15 0.05500 0.04200 0.06500 0.00900 0.02600 0.00800 S16 0.04900 0.05300 0.05000 -0.01200 0.01300 0.00000 S17 0.04700 0.04200 0.05900 0.00600 0.02200 0.00300 S18 0.04300 0.04800 0.04100 0.00100 0.00600 0.00200 S19 0.03800 0.03900 0.04600 -0.00400 0.00900 -0.00100 S20 0.03900 0.04300 0.05000 0.00400 0.00600 0.00100 S21 0.03700 0.04100 0.04400 -0.00500 0.00400 0.00100 S22 0.04300 0.03700 0.05200 -0.00200 0.01100 0.00300 S23 0.03900 0.04100 0.04800 -0.00100 0.01000 -0.00400 S24 0.03200 0.03800 0.05200 0.00040 0.01100 0.00200 S25 0.03700 0.03900 0.03700 -0.00300 0.00400 -0.00100 S26 0.03000 0.04600 0.05300 0.00500 0.00900 0.01200 S27 0.04000 0.03700 0.03700 0.00200 0.00100 -0.00600 S28 0.03400 0.03900 0.04600 -0.00200 0.00600 -0.00400 S29 0.04400 0.04000 0.04700 0.00700 0.00400 0.00600 S30 0.03500 0.05200 0.04300 0.00200 0.00600 0.00700 S31 0.04200 0.03900 0.03900 0.00000 0.00800 0.00200 S32 0.03500 0.03800 0.04600 0.00200 0.00800 -0.00400 S33 0.03600 0.04200 0.03100 -0.00400 0.00600 0.00100 S34 0.03500 0.04800 0.11600 0.00100 0.00300 0.02200 S35 0.03600 0.03700 0.03600 0.00400 0.00900 0.00200