Thortveitite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060360 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: 6.6010 8.5440 4.6980 90.000 102.610 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Sc 0.00000 0.30503 0.50000 0.560 0.643 Y 0.00000 0.30503 0.50000 0.440 0.643 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 3.329 O 0.38654 0.00000 0.22171 1.000 0.732 O 0.23655 0.15499 -0.28174 1.000 1.186 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 28.47285622 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.23 / 17.27 17.70 / 8.85 5.1436 1 1 0 19.34 / 19.39 20.31 / 10.15 4.5847 0 0 1 23.62 / 23.68 1.74 / 0.87 3.7639 -1 1 1 27.67 / 27.74 1.38 / 0.69 3.2209 2 0 0 28.22 / 28.29 39.37 / 19.68 3.1598 1 1 1 28.54 / 28.61 100.00 / 50.00 3.1255 0 2 1 30.20 / 30.28 55.35 / 27.68 2.9566 -2 0 1 34.40 / 34.49 21.52 / 10.76 2.6048 1 3 0 34.86 / 34.95 21.99 / 10.99 2.5718 2 2 0 36.94 / 37.04 1.10 / 0.55 2.4311 -2 2 1 37.43 / 37.53 6.57 / 3.29 2.4005 2 0 1 38.17 / 38.27 2.18 / 1.09 2.3559 -1 3 1 39.27 / 39.37 4.26 / 2.13 2.2923 0 0 2 40.15 / 40.25 1.41 / 0.71 2.2443 -1 1 2 41.31 / 41.42 22.33 / 11.17 2.1835 1 3 1 42.28 / 42.39 3.40 / 1.70 2.1360 0 4 0 43.12 / 43.23 10.18 / 5.09 2.0963 -2 0 2 43.19 / 43.31 9.93 / 4.96 2.0927 2 2 1 43.42 / 43.53 2.53 / 1.27 2.0825 3 1 0 43.73 / 43.85 13.34 / 6.67 2.0681 -3 1 1 44.83 / 44.95 4.13 / 2.06 2.0199 0 2 2 46.89 / 47.01 1.91 / 0.95 1.9362 0 4 1 48.32 / 48.45 18.15 / 9.08 1.8819 -2 2 2 50.63 / 50.76 4.51 / 2.25 1.8015 -1 3 2 51.88 / 52.02 1.06 / 0.53 1.7609 3 1 1 52.83 / 52.97 4.72 / 2.36 1.7314 -2 4 1 53.39 / 53.54 7.18 / 3.59 1.7145 3 3 0 53.67 / 53.81 7.62 / 3.81 1.7065 -3 3 1 53.87 / 54.02 8.16 / 4.08 1.7005 2 0 2 55.60 / 55.75 6.76 / 3.38 1.6517 1 5 0 55.65 / 55.80 19.43 / 9.72 1.6501 1 3 2 57.15 / 57.30 8.17 / 4.08 1.6104 4 0 0 58.26 / 58.42 5.46 / 2.73 1.5824 -1 5 1 58.36 / 58.52 3.98 / 1.99 1.5799 2 2 2 59.06 / 59.23 1.68 / 0.84 1.5627 0 4 2 60.53 / 60.70 1.85 / 0.93 1.5282 0 0 3 60.58 / 60.75 7.23 / 3.62 1.5271 -4 2 1 60.59 / 60.76 8.35 / 4.17 1.5269 1 5 1 60.84 / 61.01 5.01 / 2.51 1.5213 3 3 1 61.13 / 61.30 2.80 / 1.40 1.5147 -2 0 3 61.48 / 61.65 2.39 / 1.20 1.5069 4 2 0 61.59 / 61.76 6.97 / 3.49 1.5045 -3 3 2 62.81 / 62.98 3.72 / 1.86 1.4783 -4 0 2 64.73 / 64.91 1.63 / 0.82 1.4389 0 2 3 65.31 / 65.49 3.52 / 1.76 1.4276 -2 2 3 65.43 / 65.61 1.89 / 0.94 1.4252 4 0 1 65.49 / 65.68 4.81 / 2.41 1.4240 0 6 0 66.72 / 66.90 2.10 / 1.05 1.4008 3 1 2 66.77 / 66.96 2.84 / 1.42 1.3998 1 1 3 68.02 / 68.21 4.06 / 2.03 1.3771 -1 5 2 68.31 / 68.50 8.79 / 4.39 1.3720 -1 3 3 69.46 / 69.66 3.69 / 1.84 1.3520 4 2 1 70.35 / 70.55 3.56 / 1.78 1.3371 3 5 0 70.58 / 70.79 5.20 / 2.60 1.3332 -3 5 1 73.80 / 74.01 2.88 / 1.44 1.2829 -2 6 1 74.20 / 74.42 1.78 / 0.89 1.2769 2 0 3 77.54 / 77.77 1.24 / 0.62 1.2300 -3 5 2 78.04 / 78.27 2.00 / 1.00 1.2235 2 2 3 78.65 / 78.88 2.50 / 1.25 1.2156 -4 4 2 79.64 / 79.88 3.08 / 1.54 1.2029 -4 2 3 82.02 / 82.27 3.34 / 1.67 1.1738 5 3 0 82.19 / 82.43 1.79 / 0.89 1.1719 -1 7 1 82.84 / 83.09 2.30 / 1.15 1.1643 5 1 1 82.95 / 83.21 1.03 / 0.52 1.1630 -2 0 4 82.99 / 83.24 1.87 / 0.94 1.1626 -1 1 4 84.45 / 84.71 1.18 / 0.59 1.1462 0 0 4 88.18 / 88.46 1.42 / 0.71 1.1070 0 2 4 89.70 / 89.99 3.51 / 1.75 1.0922 3 5 2 89.76 / 90.04 4.00 / 2.00 1.0917 1 5 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.