Sillimanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100127 Peterson R C, McMullan R K American Mineralogist 71 (1986) 742-745 Neutron diffraction studies of sillimanite _database_code_amcsd 0001016 CELL PARAMETERS: 7.4870 7.6760 5.7718 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.00000 0.987 0.295 Fe 0.00000 0.00000 0.00000 0.013 0.295 Al 0.14180 0.34490 0.25000 0.993 0.368 Fe 0.14180 0.34490 0.25000 0.007 0.368 Si 0.15350 0.34020 0.75000 1.000 0.305 O 0.36000 0.40880 0.75000 1.000 0.434 O 0.35630 0.43400 0.25000 1.000 0.429 O 0.47650 0.00170 0.75000 1.000 0.792 O 0.12560 0.22320 0.51440 1.000 0.426 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: 11.18154522 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.54 19.41 5.3597 1 1 0 19.42 3.11 4.5712 1 0 1 23.18 1.29 3.8380 0 2 0 23.77 7.13 3.7435 2 0 0 26.09 80.24 3.4154 1 2 0 26.49 100.00 3.3647 2 1 0 30.41 1.01 2.9393 1 2 1 30.99 17.15 2.8859 0 0 2 33.44 27.72 2.6798 2 2 0 35.32 50.65 2.5410 1 1 2 37.13 11.80 2.4212 1 3 0 37.91 1.33 2.3734 3 1 0 39.05 1.57 2.3066 0 2 2 39.42 9.70 2.2856 2 0 2 40.94 67.95 2.2043 1 2 2 42.81 14.53 2.1124 2 3 0 43.24 2.99 2.0922 3 2 0 45.74 1.56 1.9837 2 3 1 46.23 1.18 1.9637 2 2 2 48.64 8.58 1.8717 4 0 0 49.74 7.98 1.8331 3 1 2 50.17 1.54 1.8185 4 1 0 51.13 2.97 1.7866 3 3 0 53.67 8.87 1.7077 2 4 0 54.14 7.31 1.6939 3 2 2 54.55 14.55 1.6823 4 2 0 57.69 17.47 1.5980 0 4 2 58.80 8.76 1.5704 4 0 2 59.12 3.11 1.5628 1 4 2 60.14 1.68 1.5385 4 1 2 61.00 42.86 1.5190 3 3 2 64.07 4.54 1.4534 4 2 2 64.59 18.34 1.4430 0 0 4 65.74 3.97 1.4204 2 5 0 67.10 6.36 1.3950 5 2 0 70.25 4.53 1.3399 4 4 0 70.63 13.02 1.3337 1 5 2 70.90 6.77 1.3292 1 2 4 71.09 7.98 1.3261 2 1 4 72.12 3.25 1.3096 5 1 2 72.25 1.25 1.3076 3 5 0 74.11 1.86 1.2793 0 6 0 74.45 14.58 1.2744 2 5 2 74.72 3.88 1.2705 2 2 4 75.73 11.80 1.2560 5 2 2 76.31 4.21 1.2478 6 0 0 76.92 3.75 1.2395 1 3 4 77.40 1.25 1.2330 3 1 4 77.50 1.89 1.2317 6 1 0 78.74 2.92 1.2153 4 4 2 80.63 1.75 1.1915 2 3 4 81.00 1.02 1.1870 4 5 0 81.63 3.71 1.1795 5 3 2 84.85 2.07 1.1428 4 0 4 86.75 1.13 1.1225 3 3 4 87.35 1.16 1.1163 2 6 2 88.77 3.36 1.1022 2 4 4 89.22 1.62 1.0978 4 5 2 89.24 1.22 1.0975 6 2 2 89.48 5.36 1.0953 4 2 4 89.75 1.28 1.0926 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.