Thortveitite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R061065 Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G American Mineralogist 73 (1988) 601-607 A re-examination of thortveitite Sample 1 from Iveland CELL PARAMETERS: 6.4990 8.4950 4.6810 90.000 102.680 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Sc 0.00000 0.30503 0.50000 0.560 0.644 Y 0.00000 0.30503 0.50000 0.440 0.644 Si 0.22108 0.00000 -0.08762 0.980 0.608 Al 0.22108 0.00000 -0.08762 0.020 0.608 O 0.00000 0.00000 0.00000 1.000 3.330 O 0.38654 0.00000 0.22171 1.000 0.733 O 0.23655 0.15499 -0.28174 1.000 1.187 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 29.47130592 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.45 17.45 5.0812 1 1 0 19.44 20.41 4.5668 0 0 1 23.80 1.74 3.7393 -1 1 1 28.15 1.36 3.1702 2 0 0 28.48 38.95 3.1336 1 1 1 28.70 100.00 3.1102 0 2 1 30.60 54.28 2.9220 -2 0 1 34.69 21.35 2.5855 1 3 0 35.33 21.56 2.5406 2 2 0 37.35 1.08 2.4074 -2 2 1 37.94 6.46 2.3718 2 0 1 38.44 2.19 2.3416 -1 3 1 39.46 4.27 2.2834 0 0 2 40.36 1.42 2.2349 -1 1 2 41.65 22.09 2.1683 1 3 1 42.57 3.38 2.1237 0 4 0 43.46 10.07 2.0822 -2 0 2 43.71 9.69 2.0708 2 2 1 44.16 2.46 2.0510 3 1 0 44.40 12.83 2.0404 -3 1 1 45.08 4.13 2.0112 0 2 2 47.20 1.89 1.9257 0 4 1 48.70 17.99 1.8697 -2 2 2 50.93 4.48 1.7930 -1 3 2 52.67 1.02 1.7377 3 1 1 53.33 4.65 1.7179 -2 4 1 54.15 6.93 1.6937 3 3 0 54.36 7.41 1.6878 -3 3 1 54.43 7.99 1.6857 2 0 2 56.04 6.70 1.6411 1 5 0 56.07 19.24 1.6402 1 3 2 58.20 7.78 1.5851 4 0 0 58.69 5.41 1.5731 -1 5 1 58.95 3.91 1.5668 2 2 2 59.44 1.67 1.5551 0 4 2 60.85 1.85 1.5223 0 0 3 61.08 8.26 1.5172 1 5 1 61.51 2.79 1.5075 -2 0 3 61.57 6.96 1.5063 -4 2 1 61.67 4.89 1.5041 3 3 1 62.24 6.83 1.4917 -3 3 2 62.55 2.28 1.4851 4 2 0 63.70 3.62 1.4610 -4 0 2 65.09 1.63 1.4330 0 2 3 65.73 3.49 1.4206 -2 2 3 65.98 4.76 1.4158 0 6 0 66.56 1.81 1.4050 4 0 1 67.23 2.82 1.3925 1 1 3 67.58 2.05 1.3861 3 1 2 68.49 4.05 1.3700 -1 5 2 68.70 8.76 1.3664 -1 3 3 70.61 3.54 1.3339 4 2 1 71.21 3.49 1.3242 3 5 0 71.39 5.08 1.3213 -3 5 1 74.47 2.85 1.2741 -2 6 1 74.89 1.75 1.2680 2 0 3 78.33 1.22 1.2207 -3 5 2 78.77 1.98 1.2150 2 2 3 79.65 2.43 1.2037 -4 4 2 80.54 3.03 1.1927 -4 2 3 82.85 1.78 1.1651 -1 7 1 83.44 1.87 1.1584 -1 1 4 83.45 1.03 1.1583 -2 0 4 83.53 3.23 1.1573 5 3 0 84.42 2.21 1.1475 5 1 1 84.94 1.18 1.1417 0 0 4 88.73 1.43 1.1026 0 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.