Kyanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100139 Yang H, Downs R T, Finger L W, Hazen R M, Prewitt C T American Mineralogist 82 (1997) 467-474 Compressibility and crystal structure of kyanite, Al2SiO5, at high pressure Sample: at P = 0.0 GPa, in air _database_code_amcsd 0001892 CELL PARAMETERS: 7.0950 7.7860 5.5380 90.300 101.050 105.950 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Al 0.32533 0.70412 0.45812 1.000 0.271 Al 0.29740 0.69882 0.95040 1.000 0.254 Al 0.09980 0.38615 0.64043 1.000 0.257 Al 0.11205 0.91750 0.16469 1.000 0.269 Si 0.29625 0.06488 0.70657 1.000 0.210 Si 0.29102 0.33168 0.18937 1.000 0.212 O 0.10933 0.14685 0.12866 1.000 0.383 O 0.12287 0.68535 0.18113 1.000 0.290 O 0.27507 0.45443 0.95474 1.000 0.351 O 0.28353 0.93570 0.93567 1.000 0.326 O 0.10836 0.15210 0.66671 1.000 0.328 O 0.12192 0.63063 0.63939 1.000 0.295 O 0.28226 0.44512 0.42868 1.000 0.340 O 0.29156 0.94684 0.46574 1.000 0.347 O 0.50074 0.27519 0.24405 1.000 0.345 O 0.50154 0.23099 0.75595 1.000 0.310 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 4.161899425 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.25 5.56 6.6829 1 0 0 15.10 4.24 5.8675 -1 1 0 20.16 8.47 4.4041 1 1 0 20.82 22.16 4.2673 0 1 1 20.83 22.49 4.2651 -1 1 1 23.72 2.88 3.7509 1 -1 1 23.78 2.62 3.7417 -1 -1 1 23.80 10.25 3.7392 -1 2 0 23.82 9.63 3.7361 0 2 0 25.97 7.63 3.4307 -2 1 0 26.68 100.00 3.3414 2 0 0 28.16 43.58 3.1692 0 -2 1 28.17 57.53 3.1680 1 1 1 28.19 62.59 3.1653 -2 1 1 28.29 34.31 3.1548 -1 2 1 29.70 12.93 3.0080 1 -2 1 29.86 16.58 2.9924 0 2 1 30.47 13.68 2.9338 -2 2 0 30.52 12.13 2.9292 1 2 0 32.27 1.98 2.7737 2 1 0 33.02 3.29 2.7125 0 0 2 33.05 3.44 2.7102 -1 0 2 33.29 41.08 2.6912 2 -1 1 33.38 38.29 2.6844 -2 -1 1 34.23 1.26 2.6198 2 0 1 34.48 4.30 2.6014 0 -1 2 34.61 6.30 2.5919 -1 1 2 34.72 5.69 2.5835 -1 3 0 35.83 24.70 2.5059 -1 -1 2 35.91 36.96 2.5010 0 1 2 36.06 38.72 2.4907 0 3 0 36.64 5.56 2.4524 2 -2 1 36.80 2.73 2.4423 1 2 1 38.23 10.02 2.3540 1 0 2 38.30 29.92 2.3501 1 -1 2 38.31 8.88 2.3495 -2 0 2 38.47 37.69 2.3401 -2 1 2 38.54 32.06 2.3362 -2 3 0 38.82 12.61 2.3200 1 -3 1 38.85 12.69 2.3181 0 -3 1 39.85 4.74 2.2620 0 -2 2 40.06 6.77 2.2508 -1 2 2 40.49 4.40 2.2276 3 0 0 40.77 5.23 2.2133 -2 3 1 40.78 4.79 2.2127 0 3 1 40.92 9.59 2.2052 -3 2 0 40.99 8.42 2.2020 2 2 0 41.58 8.19 2.1719 -2 -2 1 41.63 5.58 2.1697 -3 2 1 41.94 15.65 2.1540 -2 -1 2 41.96 9.56 2.1533 1 1 2 42.13 15.16 2.1450 1 3 0 42.36 1.25 2.1337 0 2 2 42.38 1.46 2.1326 -2 2 2 45.33 10.93 2.0006 3 -1 1 45.43 10.47 1.9964 -3 -1 1 46.21 4.42 1.9644 2 -1 2 46.40 1.69 1.9568 -3 1 2 46.43 1.92 1.9558 -3 3 0 46.66 77.39 1.9465 -1 4 0 46.93 2.53 1.9360 3 -2 1 47.08 5.45 1.9302 2 2 1 47.21 76.91 1.9252 2 0 2 47.32 78.23 1.9211 -3 0 2 48.70 2.42 1.8696 -2 4 0 48.75 2.79 1.8680 0 4 0 49.68 1.23 1.8353 1 -4 1 49.86 2.82 1.8290 -1 4 1 52.01 15.71 1.7583 3 1 1 52.04 17.17 1.7573 -4 1 1 52.81 1.72 1.7335 0 1 3 52.86 1.41 1.7320 -2 1 3 55.02 3.65 1.6690 1 -1 3 55.04 6.69 1.6684 0 -2 3 55.12 3.76 1.6662 -2 -1 3 55.29 3.22 1.6615 -1 2 3 56.01 2.24 1.6419 -1 -2 3 56.23 1.66 1.6359 -2 2 3 56.91 7.19 1.6180 3 -1 2 57.11 4.40 1.6129 -4 3 0 57.11 5.30 1.6127 -4 1 2 57.85 1.15 1.5940 1 3 2 58.03 4.18 1.5893 3 -2 2 58.19 5.83 1.5855 1 -4 2 58.20 3.62 1.5851 -3 -2 2 58.22 5.50 1.5846 0 -4 2 58.25 2.48 1.5840 2 2 2 58.30 3.07 1.5826 -4 2 2 58.34 9.06 1.5818 1 1 3 58.43 10.03 1.5795 -3 1 3 58.51 6.26 1.5774 -2 4 2 58.51 6.16 1.5774 -1 4 2 59.01 2.07 1.5653 3 -4 1 59.25 2.67 1.5596 1 4 1 60.32 1.51 1.5343 -2 5 0 60.72 1.16 1.5252 -3 2 3 61.24 1.18 1.5135 4 0 1 62.11 7.92 1.4944 0 5 0 62.25 2.25 1.4913 -1 3 3 62.27 2.23 1.4911 -2 3 3 62.42 6.79 1.4879 -2 5 1 62.43 7.20 1.4876 -1 5 1 63.17 4.37 1.4719 1 -3 3 63.17 7.71 1.4718 3 1 2 63.23 7.02 1.4706 -4 -1 2 63.25 4.11 1.4702 -1 -3 3 63.36 5.51 1.4680 3 3 0 63.49 7.83 1.4653 2 -5 1 63.50 3.29 1.4651 -2 -4 1 63.55 1.83 1.4641 -4 4 1 63.55 8.02 1.4639 0 -5 1 64.09 4.25 1.4529 1 2 3 64.60 7.78 1.4427 -3 5 0 65.64 1.34 1.4224 0 3 3 65.67 1.21 1.4217 -3 3 3 66.25 2.21 1.4107 4 1 1 66.29 2.37 1.4100 -5 1 1 66.33 3.05 1.4092 -4 -2 1 66.91 2.66 1.3984 2 1 3 67.04 3.34 1.3961 -4 1 3 67.67 52.51 1.3845 -1 0 4 68.02 1.69 1.3783 1 5 0 68.15 1.47 1.3759 2 -3 3 68.18 1.06 1.3754 -3 -2 3 68.31 1.37 1.3731 -2 -3 3 68.35 2.03 1.3725 -4 2 3 68.37 48.06 1.3721 3 -4 2 68.47 1.42 1.3703 3 -5 1 68.54 48.28 1.3690 -2 -4 2 68.59 1.01 1.3682 -1 -5 1 68.74 44.46 1.3656 -4 4 2 68.74 43.16 1.3656 1 4 2 69.00 1.27 1.3611 -5 3 1 69.04 1.40 1.3604 3 3 1 69.72 3.15 1.3488 4 -1 2 69.90 3.63 1.3458 -5 3 0 69.91 1.48 1.3456 4 -2 2 69.93 4.35 1.3452 -5 1 2 69.99 1.62 1.3443 0 -5 2 70.11 1.47 1.3422 -4 -2 2 70.12 2.05 1.3421 3 2 2 70.18 1.93 1.3410 -5 2 2 70.31 2.02 1.3388 -1 5 2 70.45 41.40 1.3366 5 0 0 71.53 1.13 1.3191 2 -5 2 72.05 3.05 1.3107 3 -1 3 72.26 2.60 1.3075 -4 -1 3 73.49 3.65 1.2886 5 -2 1 74.07 3.82 1.2800 1 0 4 74.20 3.81 1.2781 -3 0 4 74.84 1.95 1.2687 -5 4 0 74.97 1.35 1.2668 3 4 0 75.40 1.21 1.2606 -2 6 1 75.63 2.26 1.2575 5 -3 1 75.81 2.42 1.2548 -4 -3 1 75.82 1.03 1.2547 1 -2 4 76.85 4.66 1.2405 2 5 0 76.98 1.06 1.2386 4 1 2 77.17 1.25 1.2361 4 3 0 78.19 1.42 1.2225 -2 -4 3 78.97 3.12 1.2124 -1 -3 4 79.33 3.95 1.2078 -1 3 4 80.12 1.47 1.1979 0 6 1 80.43 4.12 1.1940 1 -3 4 80.85 2.80 1.1889 1 -5 3 80.89 3.23 1.1883 0 -5 3 80.91 3.02 1.1881 -3 3 4 81.45 1.11 1.1816 -6 2 1 81.47 1.16 1.1814 -5 -2 1 82.13 2.85 1.1735 -5 5 0 82.35 1.19 1.1709 1 4 3 82.52 4.92 1.1689 -1 5 3 82.53 4.63 1.1689 -3 5 3 82.88 2.23 1.1649 -2 -3 4 83.05 1.13 1.1629 -1 -6 1 83.13 1.79 1.1619 -4 6 1 83.16 1.39 1.1616 0 3 4 83.36 1.27 1.1594 5 2 0 84.75 1.44 1.1438 3 2 3 85.94 8.36 1.1310 0 -4 4 86.47 5.32 1.1254 -2 4 4 86.71 1.36 1.1229 4 -6 1 87.19 1.12 1.1180 -4 -3 3 87.21 1.93 1.1178 5 -5 1 87.44 1.41 1.1154 -3 -5 1 87.63 1.01 1.1135 5 0 2 87.80 1.09 1.1118 -6 0 2 88.72 5.51 1.1026 -6 4 0 88.88 4.94 1.1010 4 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.