Scotlandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060764 Pertlik F, Zemann J Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 289-295 The crystal structure of scotlandite, PbSO3 Locality: Susanna mine, Leadhills, Lanarkshire, Scotland CELL PARAMETERS: 4.4990 5.3270 6.3970 90.000 106.170 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.64580 0.25000 0.28060 1.000 1.278 S 0.08570 0.75000 0.17560 1.000 1.079 O 0.74080 0.75000 0.14090 1.000 1.429 O 0.19960 0.52700 0.32690 1.000 1.343 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 4 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 110.6996601 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.42 4.62 6.1439 0 0 1 20.55 18.32 4.3210 1 0 0 21.60 21.06 4.1145 -1 0 1 22.09 100.00 4.0248 0 1 1 26.56 81.06 3.3558 1 1 0 27.39 92.42 3.2563 -1 1 1 28.37 30.45 3.1461 1 0 1 29.07 61.91 3.0720 0 0 2 30.65 14.89 2.9165 -1 0 2 33.07 20.23 2.7089 1 1 1 33.65 37.98 2.6635 0 2 0 33.68 20.31 2.6612 0 1 2 35.08 24.43 2.5582 -1 1 2 39.75 10.87 2.2674 1 2 0 40.20 30.05 2.2430 -2 0 1 40.34 18.23 2.2359 -1 2 1 40.49 1.59 2.2278 1 0 2 41.81 2.49 2.1605 2 0 0 44.06 24.25 2.0553 1 1 2 44.23 3.24 2.0480 0 0 3 44.57 32.40 2.0328 1 2 1 45.05 24.69 2.0124 0 2 2 45.29 17.40 2.0021 2 1 0 46.16 20.75 1.9668 -1 2 2 46.70 23.12 1.9452 -1 1 3 47.37 18.68 1.9191 -2 1 2 47.57 16.24 1.9116 0 1 3 48.40 12.09 1.8808 2 0 1 51.53 4.26 1.7735 2 1 1 52.30 10.14 1.7493 -2 0 3 53.40 15.61 1.7157 -2 2 1 53.73 11.22 1.7059 0 3 1 54.68 7.55 1.6785 1 0 3 55.27 2.16 1.6620 -2 1 3 55.99 7.42 1.6424 1 3 0 56.44 8.79 1.6303 -1 3 1 57.84 5.66 1.5941 -1 0 4 58.69 1.92 1.5731 2 0 2 59.81 3.38 1.5464 1 3 1 60.19 3.83 1.5373 0 3 2 60.24 10.66 1.5364 2 2 1 60.25 1.72 1.5360 0 0 4 61.10 3.84 1.5167 -1 3 2 61.46 5.10 1.5087 2 1 2 62.98 6.33 1.4759 0 1 4 63.64 6.79 1.4622 -2 2 3 63.83 1.05 1.4582 -2 0 4 64.63 7.47 1.4421 -3 1 1 64.72 2.81 1.4403 3 0 0 65.76 9.79 1.4201 1 2 3 65.87 5.06 1.4180 -3 1 2 66.48 5.54 1.4065 -2 1 4 67.35 2.36 1.3904 3 1 0 67.45 5.15 1.3886 1 3 2 68.38 5.03 1.3718 2 3 0 68.40 1.84 1.3715 -3 0 3 68.61 8.95 1.3679 -1 2 4 69.47 5.03 1.3531 -1 3 3 69.99 5.84 1.3442 -2 3 2 70.15 4.43 1.3416 0 3 3 70.74 5.02 1.3318 0 4 0 70.81 2.62 1.3306 0 2 4 70.96 3.60 1.3282 -3 1 3 73.09 4.37 1.2947 1 1 4 73.32 1.76 1.2912 2 3 1 73.55 2.14 1.2877 -3 2 2 73.81 4.09 1.2838 3 1 1 74.31 4.14 1.2764 2 1 3 74.57 1.06 1.2727 1 4 0 74.95 1.35 1.2670 -1 4 1 74.96 5.06 1.2670 3 2 0 76.59 3.35 1.2440 -1 1 5 77.71 1.41 1.2288 0 0 5 77.89 3.09 1.2264 1 4 1 78.02 1.20 1.2247 -2 0 5 78.24 4.96 1.2219 0 4 2 78.43 3.44 1.2193 -3 2 3 79.04 2.15 1.2114 -1 4 2 79.60 2.89 1.2044 -3 1 4 80.16 2.18 1.1973 0 1 5 80.47 2.04 1.1936 -2 1 5 81.29 2.61 1.1836 3 0 2 81.68 2.04 1.1789 2 2 3 81.80 1.89 1.1775 2 3 2 83.15 2.93 1.1617 0 3 4 84.63 4.83 1.1451 -2 4 1 84.64 2.64 1.1450 -3 3 1 85.77 2.03 1.1328 -3 3 2 86.33 2.59 1.1269 -2 3 4 87.13 1.17 1.1186 3 3 0 87.41 1.37 1.1158 0 2 5 87.71 1.62 1.1127 -2 2 5 88.60 1.83 1.1038 1 0 5 89.20 1.59 1.0979 -3 0 5 89.99 1.12 1.0903 2 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.