Sillimanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R100126 Bish D L, Burnham C W American Mineralogist 77 (1992) 374-379 Rietveld refinement of the crystal structure of fibrolitic sillimanite using neutron powder diffraction data _database_code_amcsd 0001446 CELL PARAMETERS: 7.4878 7.6810 5.7736 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.00000 1.000 0.166 Al 0.14280 0.34330 0.25000 0.910 0.245 Si 0.14280 0.34330 0.25000 0.090 0.245 Si 0.15240 0.34120 0.75000 0.910 0.221 Al 0.15240 0.34120 0.75000 0.090 0.221 O 0.36070 0.40690 0.75000 1.000 0.134 O 0.35540 0.43610 0.25000 1.000 0.182 O 0.47830 0.00350 0.75000 1.000 0.687 O 0.12560 0.22220 0.51310 1.000 0.261 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 11.17004798 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.53 19.03 5.3617 1 1 0 19.41 2.42 4.5722 1 0 1 23.16 1.18 3.8405 0 2 0 23.77 6.99 3.7439 2 0 0 26.08 78.90 3.4172 1 2 0 26.48 100.00 3.3654 2 1 0 30.98 17.40 2.8868 0 0 2 33.42 27.37 2.6808 2 2 0 35.31 50.19 2.5418 1 1 2 37.11 11.33 2.4226 1 3 0 37.90 1.11 2.3738 3 1 0 39.03 1.69 2.3076 0 2 2 39.41 9.52 2.2861 2 0 2 40.92 68.95 2.2052 1 2 2 42.79 14.85 2.1134 2 3 0 43.23 2.93 2.0928 3 2 0 45.72 1.81 1.9846 2 3 1 46.21 1.13 1.9644 2 2 2 48.64 8.83 1.8720 4 0 0 49.73 8.16 1.8335 3 1 2 50.16 1.56 1.8187 4 1 0 51.11 3.06 1.7872 3 3 0 53.64 8.88 1.7086 2 4 0 54.13 7.55 1.6944 3 2 2 54.53 14.88 1.6827 4 2 0 57.66 17.44 1.5988 0 4 2 58.79 8.81 1.5706 4 0 2 59.08 3.33 1.5636 1 4 2 60.13 1.70 1.5388 4 1 2 60.97 44.11 1.5196 3 3 2 64.05 4.51 1.4538 4 2 2 64.57 18.93 1.4434 0 0 4 65.70 4.15 1.4212 2 5 0 67.08 6.58 1.3952 5 2 0 70.22 4.67 1.3404 4 4 0 70.58 13.61 1.3344 1 5 2 70.87 6.91 1.3297 1 2 4 71.06 8.25 1.3265 2 1 4 72.11 3.35 1.3099 5 1 2 72.21 1.23 1.3083 3 5 0 74.06 1.98 1.2802 0 6 0 74.40 14.93 1.2751 2 5 2 74.69 3.94 1.2709 2 2 4 75.71 12.47 1.2562 5 2 2 76.30 4.43 1.2480 6 0 0 76.88 3.76 1.2400 1 3 4 77.38 1.17 1.2333 3 1 4 77.49 2.00 1.2318 6 1 0 78.71 3.07 1.2158 4 4 2 80.60 1.93 1.1919 2 3 4 80.96 1.05 1.1875 4 5 0 81.60 3.95 1.1798 5 3 2 84.82 2.25 1.1431 4 0 4 86.71 1.18 1.1229 3 3 4 87.29 1.19 1.1170 2 6 2 88.72 3.46 1.1026 2 4 4 89.17 1.69 1.0982 4 5 2 89.22 1.18 1.0977 6 2 2 89.45 5.66 1.0956 4 2 4 89.71 1.35 1.0930 5 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.