Sartorite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130104 Berlepsch P, Armbruster T, Makovicky E, Topa D American Mineralogist 88 (2003) 450-461 Another step toward understanding the true nature of sartorite: Determination and refinement of a ninefold superstructure _database_code_amcsd 0002988 CELL PARAMETERS: 37.6700 7.8850 20.0160 90.000 101.960 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Pb 0.11812 0.06199 0.31086 1.000 4.264 Pb 0.23129 0.08379 0.31078 1.000 4.730 Pb 0.34273 -0.59717 -0.18503 1.000 4.058 Pb 0.45338 0.09418 0.31461 1.000 4.485 Pb 0.43835 0.64077 0.18296 1.000 4.208 Pb 0.33030 -0.40497 0.20582 1.000 3.853 Pb 0.21828 -0.41642 0.20383 1.000 4.840 Pb -0.10761 0.07053 0.29305 1.000 4.366 Pb 0.00536 0.07666 0.29546 1.000 4.208 As 0.14473 -0.16120 0.50326 1.000 3.229 As -0.14122 0.49700 0.37925 1.000 3.024 As 0.23534 -0.17930 0.48906 1.000 3.466 As 0.26684 -0.00590 0.13459 1.000 3.277 Pb 0.36331 -0.27580 -0.01780 0.318 3.214 As 0.36549 -0.30880 -0.00440 0.682 3.837 As 0.36103 0.02210 0.11955 1.000 3.585 As 0.46747 0.70810 0.01033 1.000 3.798 As 0.49761 0.03540 0.13258 1.000 3.324 As 0.40850 -0.70930 0.01030 0.670 4.501 As 0.42240 -0.66190 0.01970 0.330 1.737 As 0.40337 0.50950 0.36345 1.000 3.324 As 0.30861 0.18500 0.49187 1.000 2.985 As 0.28781 0.52180 0.38204 1.000 5.353 Pb 0.19864 0.25240 0.52610 0.218 2.969 As 0.20500 0.19350 0.54170 0.782 4.066 As 0.18075 0.48190 0.36831 1.000 3.087 As 0.07986 0.16970 0.49597 1.000 3.474 As 0.07553 0.49600 0.38595 1.000 3.829 As 0.01729 -0.18300 0.47361 1.000 4.279 As 0.04364 -0.02600 0.13245 1.000 2.898 S 0.05914 0.35480 0.28600 1.000 2.914 S 0.06506 -0.04690 0.41880 1.000 4.050 S -0.10464 0.29960 0.44320 1.000 3.261 S 0.09407 0.14770 0.15330 1.000 2.874 S 0.17148 0.33630 0.26980 1.000 3.521 S 0.19372 0.00680 0.42870 1.000 3.277 S 0.19347 -0.33250 0.53840 1.000 3.908 S 0.22449 0.16910 0.16050 1.000 3.474 S 0.28301 0.37470 0.28530 1.000 2.985 S 0.30124 -0.03840 0.42080 1.000 3.814 S 0.32402 -0.18020 0.06480 1.000 5.053 S 0.31640 0.17240 0.15810 1.000 3.190 S 0.39195 0.35400 0.26860 1.000 3.648 S 0.40903 -0.51480 -0.07410 1.000 3.403 S 0.42766 0.85920 0.05980 1.000 4.098 S 0.49967 0.87880 0.22700 1.000 3.979 S 0.47646 0.47240 0.07820 1.000 3.766 S 0.52090 0.84880 0.06610 1.000 3.506 S 0.55163 0.18550 0.16250 1.000 3.229 S 0.38472 -0.11840 0.21560 1.000 3.506 S 0.37864 -0.53560 0.07410 1.000 3.261 S 0.34784 0.34240 0.44250 1.000 3.443 S 0.35571 0.68510 0.34070 1.000 3.364 S 0.27767 -0.15220 0.23260 1.000 3.174 S 0.25394 0.01330 0.57630 1.000 2.985 S 0.25844 0.34090 0.44150 1.000 3.371 S 0.22385 0.66860 0.34480 1.000 3.064 S -0.16240 0.35200 0.28270 1.000 3.135 S 0.15915 0.05100 0.58420 1.000 3.474 S 0.11955 0.31540 0.44320 1.000 3.466 S -0.13158 0.15530 0.15220 1.000 3.158 S -0.05376 0.33210 0.26700 1.000 3.142 S -0.02922 -0.00200 0.42730 1.000 2.866 S 0.03377 0.34750 0.45580 1.000 5.369 S 0.00347 0.16170 0.15500 1.000 2.882 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 33 +/- 7 +/- 17 MAX. ABS. INTENSITY / VOLUME**2: 25.73679107 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.85 3.39 9.9902 -1 0 2 9.03 69.84 9.7908 0 0 2 12.10 18.74 7.3143 0 1 1 12.21 1.51 7.2492 2 1 0 13.34 2.51 6.6356 3 1 0 14.42 34.06 6.1411 0 1 2 14.60 1.13 6.0674 -2 1 2 14.79 2.52 5.9906 4 1 0 14.93 3.66 5.9338 1 1 2 16.04 1.21 5.5240 4 1 1 16.40 1.28 5.4051 -5 1 1 16.84 1.46 5.2646 7 0 0 17.64 7.72 5.0280 0 1 3 17.73 2.04 5.0018 5 1 1 17.78 1.51 4.9896 -1 0 4 18.12 3.81 4.8954 0 0 4 18.18 1.08 4.8786 1 1 3 18.68 4.21 4.7501 -4 0 4 19.27 1.90 4.6065 8 0 0 19.72 1.36 4.5015 -5 1 3 19.99 2.03 4.4426 5 1 2 21.36 33.33 4.1590 0 1 4 21.70 36.25 4.0947 9 0 0 21.72 23.85 4.0915 -9 0 2 21.92 2.07 4.0540 1 1 4 22.26 2.14 3.9937 4 0 4 22.55 15.32 3.9425 0 2 0 22.68 2.98 3.9201 1 2 0 22.98 1.00 3.8707 8 0 2 23.01 64.68 3.8649 0 2 1 23.81 1.11 3.7366 5 0 4 24.27 1.62 3.6673 -1 2 2 24.34 34.24 3.6571 0 2 2 24.50 2.17 3.6339 9 1 0 24.51 2.18 3.6317 -9 1 2 25.05 4.42 3.5545 -1 1 5 25.25 14.32 3.5264 9 0 2 25.30 16.79 3.5203 -9 0 4 25.39 100.00 3.5075 0 1 5 25.50 1.52 3.4931 -4 2 2 25.62 1.21 3.4764 5 2 0 25.74 51.67 3.4606 9 1 1 25.77 46.91 3.4567 -9 1 3 26.22 2.72 3.3990 -8 1 4 26.26 1.20 3.3938 -1 2 3 26.40 4.35 3.3766 5 1 4 26.41 19.28 3.3747 0 2 3 27.03 2.13 3.2990 -4 0 6 27.33 16.84 3.2636 0 0 6 27.71 26.51 3.2192 9 1 2 27.75 26.39 3.2145 -9 1 4 27.94 2.16 3.1932 1 0 6 28.29 1.04 3.1549 8 1 3 28.87 1.99 3.0927 4 1 5 29.08 24.76 3.0705 0 2 4 29.35 2.28 3.0433 -4 1 6 29.62 23.47 3.0155 0 1 6 29.79 1.36 2.9995 -5 1 6 29.83 2.45 2.9953 8 2 0 29.85 2.56 2.9929 10 1 2 30.00 1.40 2.9787 -8 2 2 30.27 59.56 2.9526 9 1 3 30.32 74.29 2.9478 -9 1 5 31.17 37.03 2.8698 -9 2 1 32.22 18.66 2.7785 0 2 5 32.33 3.00 2.7690 10 1 3 32.41 2.18 2.7620 8 2 2 32.50 68.84 2.7550 9 2 1 32.52 70.86 2.7530 -9 2 3 32.68 1.83 2.7406 1 2 5 32.98 2.53 2.7163 4 1 6 32.99 3.25 2.7150 -13 1 1 33.60 1.13 2.6676 13 1 0 33.60 3.58 2.6670 -1 1 7 34.01 24.38 2.6364 0 1 7 34.11 26.66 2.6284 9 2 2 34.15 22.98 2.6259 -9 2 4 34.22 1.27 2.6206 5 1 6 34.43 3.07 2.6050 0 3 1 34.91 4.03 2.5702 8 1 5 35.31 2.49 2.5420 -14 1 2 35.36 12.27 2.5385 0 3 2 35.72 1.66 2.5140 0 2 6 35.89 1.61 2.5019 -14 1 3 36.70 5.47 2.4487 9 1 5 36.72 2.96 2.4477 0 0 8 36.75 1.45 2.4453 -1 3 3 36.76 5.13 2.4446 -9 1 7 37.06 1.07 2.4256 -14 1 4 37.14 1.51 2.4205 1 3 3 37.32 1.18 2.4095 1 0 8 38.09 1.18 2.3627 -1 1 8 38.51 5.74 2.3376 0 1 8 38.68 22.55 2.3278 9 0 6 38.75 23.05 2.3237 -9 0 8 38.89 24.52 2.3157 0 3 4 39.50 9.67 2.2814 0 2 7 39.64 1.22 2.2739 -5 3 4 40.01 1.40 2.2537 1 2 7 40.40 8.92 2.2326 9 1 6 40.47 11.12 2.2289 -9 1 8 40.80 6.38 2.2119 9 3 0 40.81 6.31 2.2114 -9 3 2 41.15 1.55 2.1936 -1 3 5 41.60 1.27 2.1710 9 3 1 41.62 2.13 2.1700 -9 3 3 41.74 1.05 2.1639 1 3 5 41.89 1.29 2.1565 9 2 5 41.95 1.06 2.1537 -9 2 7 42.71 1.72 2.1168 8 1 7 42.92 6.97 2.1074 9 3 2 42.94 6.90 2.1061 -9 3 4 43.23 37.66 2.0928 -18 0 2 43.52 1.06 2.0795 0 2 8 44.24 2.13 2.0473 18 0 0 44.25 14.50 2.0470 0 3 6 44.28 2.79 2.0457 -18 0 4 44.35 1.67 2.0425 9 1 7 44.42 1.31 2.0393 -9 1 9 45.07 1.10 2.0117 -18 1 3 45.24 1.69 2.0045 9 2 6 45.30 1.58 2.0018 -9 2 8 45.53 1.15 1.9921 8 3 4 45.79 1.14 1.9816 18 1 0 45.81 1.01 1.9808 -10 3 5 45.82 1.85 1.9802 -18 1 4 46.29 6.58 1.9613 0 4 1 46.37 4.06 1.9582 0 0 10 46.93 11.42 1.9360 9 3 4 46.98 11.35 1.9343 -9 3 6 47.01 1.74 1.9331 18 1 1 47.02 4.53 1.9325 0 4 2 47.03 4.25 1.9320 9 0 8 47.11 5.18 1.9290 -9 0 10 47.47 7.95 1.9155 0 3 7 47.75 6.44 1.9049 0 2 9 48.08 1.93 1.8923 13 3 1 48.22 1.59 1.8871 0 4 3 48.27 1.10 1.8853 -8 2 9 48.51 1.33 1.8765 9 1 8 48.59 1.74 1.8737 -9 1 10 48.67 4.12 1.8707 18 1 2 48.74 3.60 1.8682 -18 1 6 48.87 7.07 1.8635 9 2 7 48.94 8.69 1.8611 -9 2 9 49.30 2.65 1.8485 -18 2 2 49.52 4.19 1.8406 -18 2 1 49.54 5.82 1.8400 -18 2 3 49.55 3.17 1.8398 9 3 5 49.59 1.26 1.8382 -13 2 8 49.60 2.95 1.8380 -9 3 7 49.69 1.46 1.8347 -13 3 5 49.87 2.69 1.8286 0 4 4 49.93 1.11 1.8266 14 3 1 50.17 1.08 1.8182 -8 4 1 50.21 1.46 1.8170 18 2 0 50.24 3.47 1.8158 -18 2 4 50.48 1.18 1.8079 10 2 7 50.76 7.72 1.7985 18 1 3 50.84 8.57 1.7958 -18 1 7 51.13 2.25 1.7865 8 3 6 51.23 9.94 1.7834 -9 4 1 51.28 2.51 1.7816 13 3 3 51.35 1.48 1.7793 18 2 1 51.40 1.11 1.7778 -18 2 5 51.45 3.95 1.7761 9 4 0 51.46 5.56 1.7759 -9 4 2 51.70 1.18 1.7682 5 2 9 51.72 1.56 1.7674 -1 2 10 51.85 1.21 1.7632 18 0 4 51.95 2.18 1.7601 -18 0 8 52.35 1.55 1.7475 13 2 6 52.51 1.49 1.7426 9 3 6 52.57 2.16 1.7409 -9 3 8 52.71 8.43 1.7364 0 1 11 52.77 2.51 1.7349 9 2 8 52.84 3.95 1.7327 -9 2 10 52.87 1.10 1.7316 9 1 9 52.92 1.16 1.7303 18 2 2 52.95 1.70 1.7292 -9 1 11 52.98 1.90 1.7283 -18 2 6 53.23 1.60 1.7207 18 1 4 53.33 2.39 1.7179 -18 1 8 53.54 1.01 1.7116 -10 2 10 54.77 1.33 1.6761 9 4 3 54.77 2.09 1.6760 0 3 9 54.80 2.39 1.6752 -9 4 5 54.89 1.03 1.6727 18 2 3 54.91 1.22 1.6722 -22 1 2 55.88 1.05 1.6453 -1 0 12 56.06 2.30 1.6406 18 1 5 56.16 3.72 1.6377 -18 1 9 56.74 1.23 1.6225 -9 4 6 56.74 1.21 1.6224 0 2 11 56.89 1.73 1.6185 9 2 9 56.97 1.61 1.6165 -9 2 11 57.02 2.26 1.6152 18 3 0 57.05 2.32 1.6144 -18 3 4 57.17 1.42 1.6114 0 4 7 59.51 3.57 1.5534 18 3 2 59.57 4.62 1.5520 -18 3 6 59.93 2.07 1.5434 18 2 5 60.04 1.94 1.5410 -18 2 9 60.28 2.41 1.5353 0 4 8 60.39 6.96 1.5329 0 5 3 61.50 1.45 1.5077 0 2 12 62.14 1.32 1.4938 9 1 11 62.23 1.36 1.4919 -9 1 13 63.54 2.73 1.4643 18 3 4 63.62 2.78 1.4625 -18 3 8 65.18 1.65 1.4312 -18 4 1 65.18 1.03 1.4312 18 0 8 65.20 1.22 1.4309 -18 4 3 65.32 1.12 1.4285 -18 0 12 65.76 1.25 1.4200 18 4 0 66.12 1.73 1.4132 9 5 3 66.15 1.23 1.4127 -9 5 5 66.18 1.55 1.4121 -18 3 9 66.29 1.38 1.4099 18 2 7 66.42 1.96 1.4075 -18 2 11 67.05 1.20 1.3958 9 1 12 67.14 1.57 1.3941 -9 1 14 67.57 1.01 1.3863 0 3 12 69.01 1.28 1.3609 -27 1 1 69.05 1.11 1.3602 -27 1 5 69.94 1.82 1.3450 9 5 5 69.99 2.28 1.3443 -9 5 7 70.39 1.12 1.3376 18 1 9 70.54 2.22 1.3351 -18 1 13 71.26 1.54 1.3234 27 1 1 71.34 2.12 1.3221 -27 1 7 71.40 1.07 1.3212 0 4 11 71.53 1.36 1.3190 9 4 9 71.60 1.52 1.3180 -9 4 11 71.77 1.77 1.3153 -27 2 3 72.17 1.22 1.3089 9 1 13 72.26 1.74 1.3075 -9 1 15 72.49 1.40 1.3039 -27 2 1 72.53 1.83 1.3032 -27 2 5 72.58 1.21 1.3025 0 6 2 76.07 1.57 1.2512 -9 6 2 77.11 1.58 1.2369 18 5 1 77.15 1.62 1.2364 -18 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.