Scotlandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100043 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: 4.5070 5.3350 6.3890 90.000 106.210 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 4 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 110.3557882 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.44 4.61 6.1350 0 0 1 20.52 18.38 4.3278 1 0 0 21.57 21.10 4.1193 -1 0 1 22.08 100.00 4.0258 0 1 1 26.52 81.34 3.3610 1 1 0 27.35 92.70 3.2605 -1 1 1 28.36 30.45 3.1468 1 0 1 29.11 61.63 3.0675 0 0 2 30.66 14.88 2.9159 -1 0 2 33.05 20.25 2.7104 1 1 1 33.60 38.12 2.6675 0 2 0 33.70 20.25 2.6593 0 1 2 35.07 24.43 2.5587 -1 1 2 39.69 10.91 2.2708 1 2 0 40.13 30.20 2.2469 -2 0 1 40.28 18.30 2.2390 -1 2 1 40.52 1.59 2.2265 1 0 2 41.74 2.50 2.1639 2 0 0 44.07 24.21 2.0547 1 1 2 44.29 3.22 2.0450 0 0 3 44.53 32.49 2.0348 1 2 1 45.04 24.69 2.0129 0 2 2 45.22 17.48 2.0052 2 1 0 46.12 20.79 1.9682 -1 2 2 46.72 23.07 1.9442 -1 1 3 47.31 18.75 1.9215 -2 1 2 47.62 16.17 1.9095 0 1 3 48.35 12.12 1.8825 2 0 1 51.48 4.27 1.7752 2 1 1 52.27 10.15 1.7501 -2 0 3 53.31 15.69 1.7185 -2 2 1 53.66 11.26 1.7080 0 3 1 54.74 7.52 1.6770 1 0 3 55.24 2.17 1.6629 -2 1 3 55.90 7.46 1.6449 1 3 0 56.35 8.83 1.6327 -1 3 1 57.91 5.64 1.5924 -1 0 4 58.68 1.92 1.5734 2 0 2 59.73 3.39 1.5482 1 3 1 60.14 3.84 1.5385 0 3 2 60.16 10.70 1.5381 2 2 1 60.35 1.71 1.5338 0 0 4 61.03 3.85 1.5183 -1 3 2 61.44 5.11 1.5091 2 1 2 63.07 6.30 1.4740 0 1 4 63.59 6.80 1.4633 -2 2 3 63.84 1.05 1.4580 -2 0 4 64.50 7.52 1.4447 -3 1 1 64.61 2.82 1.4426 3 0 0 65.75 5.09 1.4203 -3 1 2 65.78 9.78 1.4197 1 2 3 66.48 5.54 1.4064 -2 1 4 67.23 2.37 1.3926 3 1 0 67.40 5.16 1.3895 1 3 2 68.27 5.05 1.3739 2 3 0 68.31 1.85 1.3731 -3 0 3 68.64 8.93 1.3673 -1 2 4 69.42 5.03 1.3538 -1 3 3 69.88 5.87 1.3460 -2 3 2 70.13 4.43 1.3419 0 3 3 70.62 5.04 1.3338 0 4 0 70.86 3.61 1.3298 -3 1 3 70.87 2.61 1.3296 0 2 4 73.17 4.35 1.2934 1 1 4 73.22 1.77 1.2927 2 3 1 73.41 2.15 1.2898 -3 2 2 73.71 4.11 1.2853 3 1 1 74.32 4.14 1.2762 2 1 3 74.43 1.06 1.2746 1 4 0 74.82 5.08 1.2689 3 2 0 74.83 1.35 1.2689 -1 4 1 76.69 3.33 1.2426 -1 1 5 77.77 3.11 1.2280 1 4 1 77.85 1.40 1.2270 0 0 5 78.08 1.20 1.2240 -2 0 5 78.14 4.98 1.2231 0 4 2 78.32 3.46 1.2209 -3 2 3 78.93 2.16 1.2129 -1 4 2 79.53 2.90 1.2052 -3 1 4 80.29 2.17 1.1958 0 1 5 80.51 2.03 1.1930 -2 1 5 81.22 2.62 1.1843 3 0 2 81.67 2.04 1.1790 2 2 3 81.72 1.90 1.1784 2 3 2 83.17 2.92 1.1615 0 3 4 84.47 2.66 1.1469 -3 3 1 84.47 4.85 1.1469 -2 4 1 85.60 2.04 1.1346 -3 3 2 86.27 2.59 1.1275 -2 3 4 86.96 1.17 1.1203 3 3 0 87.51 1.37 1.1147 0 2 5 87.73 1.62 1.1125 -2 2 5 88.74 1.82 1.1025 1 0 5 89.18 1.59 1.0981 -3 0 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.