Kyanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100159 Winter J K, Ghose S American Mineralogist 64 (1979) 573-586 Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 polymorphs T = 25 deg C _database_code_amcsd 0000733 CELL PARAMETERS: 7.1210 7.8550 5.5830 90.040 100.990 106.050 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Al 0.32540 0.70400 0.45820 1.000 0.412 Al 0.29740 0.69890 0.95050 1.000 0.420 Al 0.09980 0.38620 0.64030 1.000 0.421 Al 0.11200 0.91750 0.16490 1.000 0.428 Si 0.29620 0.06490 0.70660 1.000 0.350 Si 0.29100 0.33170 0.18920 1.000 0.341 O 0.10950 0.14680 0.12880 1.000 0.523 O 0.12300 0.68560 0.18120 1.000 0.440 O 0.27470 0.45450 0.95470 1.000 0.516 O 0.28310 0.93540 0.93530 1.000 0.497 O 0.10840 0.15200 0.66690 1.000 0.492 O 0.12190 0.63070 0.63890 1.000 0.474 O 0.28220 0.44530 0.42880 1.000 0.530 O 0.29150 0.94670 0.46590 1.000 0.513 O 0.50080 0.27490 0.24400 1.000 0.505 O 0.50150 0.23120 0.75530 1.000 0.512 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 4.020088606 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.20 5.66 6.7072 1 0 0 15.01 4.29 5.9043 -1 1 0 20.05 8.60 4.4288 1 1 0 20.59 22.59 4.3133 0 1 1 20.64 22.83 4.3030 -1 1 1 23.57 2.95 3.7753 1 -1 1 23.60 10.45 3.7702 -1 2 0 23.61 9.79 3.7684 0 2 0 23.68 2.68 3.7578 -1 -1 1 25.86 7.63 3.4457 -2 1 0 26.58 100.00 3.3536 2 0 0 27.92 58.21 3.1952 1 1 1 27.98 43.65 3.1890 0 -2 1 27.99 34.92 3.1875 -1 2 1 28.04 62.69 3.1826 -2 1 1 29.50 12.85 3.0278 1 -2 1 29.53 16.69 3.0246 0 2 1 30.28 13.80 2.9521 -2 2 0 30.30 12.26 2.9495 1 2 0 32.13 1.97 2.7862 2 1 0 32.73 3.32 2.7359 0 0 2 32.81 3.50 2.7299 -1 0 2 33.10 41.02 2.7065 2 -1 1 33.26 38.04 2.6936 -2 -1 1 34.02 1.30 2.6356 2 0 1 34.23 4.28 2.6197 0 -1 2 34.28 6.40 2.6159 -1 1 2 34.41 5.75 2.6062 -1 3 0 35.54 37.83 2.5262 0 1 2 35.62 24.46 2.5202 -1 -1 2 35.74 38.83 2.5122 0 3 0 36.42 5.62 2.4671 2 -2 1 36.46 2.83 2.4644 1 2 1 37.90 10.09 2.3738 1 0 2 38.01 30.19 2.3673 1 -1 2 38.10 8.78 2.3621 -2 0 2 38.19 37.74 2.3568 -2 1 2 38.23 31.90 2.3539 -2 3 0 38.54 12.58 2.3363 1 -3 1 38.58 12.74 2.3337 0 -3 1 39.60 4.79 2.2760 0 -2 2 39.62 6.99 2.2746 -1 2 2 40.34 4.29 2.2357 3 0 0 40.34 4.80 2.2356 0 3 1 40.38 5.21 2.2335 -2 3 1 40.71 9.59 2.2163 -3 2 0 40.75 8.42 2.2144 2 2 0 41.38 5.59 2.1821 -3 2 1 41.40 8.11 2.1812 -2 -2 1 41.55 9.67 2.1733 1 1 2 41.75 15.46 2.1635 -2 -1 2 41.80 15.20 2.1611 1 3 0 41.89 1.25 2.1567 0 2 2 41.99 1.46 2.1515 -2 2 2 45.09 10.84 2.0107 3 -1 1 45.28 10.31 2.0028 -3 -1 1 45.88 4.42 1.9779 2 -1 2 46.12 1.93 1.9681 -3 3 0 46.14 1.64 1.9673 -3 1 2 46.23 77.84 1.9637 -1 4 0 46.67 2.54 1.9464 3 -2 1 46.71 5.39 1.9445 2 2 1 46.84 76.81 1.9397 2 0 2 47.11 77.07 1.9290 -3 0 2 48.28 2.41 1.8851 -2 4 0 48.30 2.79 1.8842 0 4 0 49.29 1.20 1.8488 1 -4 1 49.32 2.86 1.8478 -1 4 1 51.69 15.56 1.7685 3 1 1 51.84 16.88 1.7635 -4 1 1 52.27 1.74 1.7503 0 1 3 52.41 1.43 1.7457 -2 1 3 54.56 3.59 1.6819 1 -1 3 54.65 6.62 1.6794 0 -2 3 54.68 3.24 1.6785 -1 2 3 54.79 3.69 1.6754 -2 -1 3 55.65 2.20 1.6516 -1 -2 3 55.67 1.66 1.6510 -2 2 3 56.52 7.06 1.6281 3 -1 2 56.78 4.30 1.6215 -4 3 0 56.85 5.21 1.6197 -4 1 2 57.22 1.16 1.6099 1 3 2 57.65 4.18 1.5990 3 -2 2 57.70 2.49 1.5976 2 2 2 57.74 9.06 1.5966 1 1 3 57.77 5.73 1.5960 1 -4 2 57.82 6.17 1.5947 -1 4 2 57.83 5.38 1.5945 0 -4 2 57.86 6.26 1.5938 -2 4 2 57.95 3.05 1.5913 -4 2 2 57.97 3.59 1.5910 -3 -2 2 58.01 9.93 1.5898 -3 1 3 58.59 2.02 1.5756 3 -4 1 58.66 2.64 1.5739 1 4 1 59.76 1.51 1.5475 -2 5 0 60.21 1.16 1.5371 -3 2 3 60.92 1.16 1.5208 4 0 1 61.52 2.25 1.5074 -1 3 3 61.52 7.94 1.5073 0 5 0 61.58 2.19 1.5061 -2 3 3 61.74 7.17 1.5026 -1 5 1 61.75 6.77 1.5024 -2 5 1 62.68 7.58 1.4823 3 1 2 62.71 4.31 1.4816 1 -3 3 62.86 4.01 1.4784 -1 -3 3 62.96 5.37 1.4763 3 3 0 62.96 7.72 1.4762 2 -5 1 63.00 6.86 1.4754 -4 -1 2 63.03 7.90 1.4747 0 -5 1 63.05 1.78 1.4743 -4 4 1 63.09 3.22 1.4735 -2 -4 1 63.39 4.21 1.4673 1 2 3 64.03 7.68 1.4541 -3 5 0 64.85 1.38 1.4378 0 3 3 65.02 1.21 1.4343 -3 3 3 65.86 2.17 1.4181 4 1 1 66.04 2.30 1.4147 -5 1 1 66.06 2.93 1.4144 -4 -2 1 66.26 2.61 1.4106 2 1 3 66.63 3.25 1.4035 -4 1 3 67.06 51.71 1.3957 -1 0 4 67.41 1.67 1.3893 1 5 0 67.64 1.46 1.3850 2 -3 3 67.85 1.04 1.3813 -3 -2 3 67.85 1.98 1.3813 -4 2 3 67.88 47.02 1.3808 3 -4 2 67.92 1.40 1.3800 3 -5 1 67.93 1.33 1.3799 -2 -3 3 67.97 42.77 1.3792 1 4 2 68.13 43.65 1.3763 -4 4 2 68.15 46.99 1.3760 -2 -4 2 68.50 1.36 1.3698 3 3 1 68.61 1.24 1.3678 -5 3 1 69.26 3.04 1.3566 4 -1 2 69.45 2.03 1.3533 -1 5 2 69.46 1.44 1.3532 4 -2 2 69.47 1.58 1.3530 0 -5 2 69.52 2.02 1.3522 3 2 2 69.52 3.53 1.3522 -5 3 0 69.63 4.22 1.3503 -5 1 2 69.82 1.88 1.3471 -5 2 2 69.84 1.42 1.3468 -4 -2 2 70.16 39.86 1.3414 5 0 0 70.97 1.13 1.3280 2 -5 2 71.47 2.96 1.3199 3 -1 3 71.93 2.49 1.3126 -4 -1 3 73.10 3.52 1.2946 5 -2 1 73.33 3.75 1.2911 1 0 4 73.66 3.71 1.2861 -3 0 4 74.36 1.89 1.2757 -5 4 0 74.43 1.31 1.2746 3 4 0 74.55 1.18 1.2729 -2 6 1 75.18 1.01 1.2638 1 -2 4 75.19 2.18 1.2637 5 -3 1 75.44 2.32 1.2601 -4 -3 1 76.19 4.55 1.2495 2 5 0 76.40 1.03 1.2466 4 1 2 76.71 1.19 1.2424 4 3 0 77.73 1.35 1.2286 -2 -4 3 78.34 3.82 1.2205 -1 3 4 78.41 3.01 1.2196 -1 -3 4 79.20 1.41 1.2094 0 6 1 79.77 3.94 1.2022 1 -3 4 80.03 2.93 1.1990 -3 3 4 80.23 2.70 1.1965 1 -5 3 80.30 3.11 1.1956 0 -5 3 81.08 1.05 1.1861 -6 2 1 81.12 1.12 1.1856 -5 -2 1 81.33 1.17 1.1830 1 4 3 81.43 4.79 1.1819 -1 5 3 81.51 2.76 1.1809 -5 5 0 81.53 4.51 1.1807 -3 5 3 82.11 1.35 1.1738 0 3 4 82.29 1.74 1.1716 -4 6 1 82.33 1.10 1.1712 -1 -6 1 82.34 2.18 1.1711 -2 -3 4 82.92 1.23 1.1643 5 2 0 83.89 1.39 1.1533 3 2 3 85.28 7.98 1.1380 0 -4 4 85.35 5.11 1.1373 -2 4 4 85.96 1.30 1.1308 4 -6 1 86.57 1.84 1.1244 5 -5 1 86.77 1.06 1.1223 -4 -3 3 86.82 1.33 1.1218 -3 -5 1 87.46 1.05 1.1153 -6 0 2 88.17 5.17 1.1081 -6 4 0 88.26 4.65 1.1072 4 4 0 89.52 2.68 1.0948 5 -4 2 89.64 2.94 1.0937 3 4 2 89.92 2.63 1.0910 -6 4 2 89.96 3.17 1.0906 -4 -4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.