Boralsilite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140759 Peacor D R, Rouse R C, Grew E S American Mineralogist 84 (1999) 1152-1161 The crystal structure of boralsilite and its relation to a family of boroaluminosilicates, sillimanite, and andalusite _database_code_amcsd 0002272 CELL PARAMETERS: 14.7810 5.5710 15.0760 90.000 92.030 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Al 0.86873 0.00000 0.33837 1.000 0.423 Al 0.81194 0.00000 0.15838 1.000 0.399 Al 0.57170 0.00000 0.06951 1.000 0.508 Al 0.67697 0.00000 0.34140 1.000 0.397 Al 0.00396 0.74670 0.24322 1.000 0.430 Al 0.25000 0.25000 0.00000 1.000 0.393 Al 0.25000 0.25000 0.50000 1.000 0.405 Si 0.42541 0.00000 0.41917 1.000 0.423 B 0.10180 0.00000 0.10090 1.000 0.647 B 0.37740 0.00000 0.11920 1.000 0.694 B 0.13560 0.00000 0.36330 1.000 0.551 O 0.76580 0.00000 0.26710 1.000 0.591 O 0.79650 0.00000 0.43400 1.000 0.527 O 0.92440 0.00000 0.22140 1.000 0.409 O 0.93550 0.73870 0.35730 1.000 0.631 O 0.00000 0.50000 0.50000 1.000 0.902 O 0.32340 0.00000 0.45840 1.000 0.547 O 0.82080 0.71510 0.10630 1.000 0.574 O 0.69730 0.00000 0.06130 1.000 0.493 O 0.06800 0.78430 0.13330 1.000 0.582 O 0.44440 0.00000 0.04940 0.950 0.979 O 0.00000 0.50000 0.00000 0.150 2.700 O 0.66780 0.28770 0.39910 1.000 0.573 O 0.57570 0.00000 0.28120 1.000 0.503 O 0.43130 0.00000 0.20050 1.000 0.567 O 0.07670 0.00000 0.29270 1.000 0.487 O 0.83140 0.00000 0.95940 1.000 0.511 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 5 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 5.584836291 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.54 9.26 6.5409 2 0 1 16.51 87.37 5.3699 -2 0 2 17.01 24.54 5.2126 1 1 0 17.11 100.00 5.1830 2 0 2 17.66 5.83 5.0222 0 0 3 17.94 33.53 4.9453 -1 1 1 18.08 23.37 4.9072 1 1 1 20.60 16.11 4.3118 -1 1 2 20.84 34.40 4.2616 1 1 2 23.62 1.67 3.7666 0 0 4 24.12 16.85 3.6894 3 1 0 24.46 8.46 3.6395 -1 1 3 24.69 7.88 3.6057 -3 1 1 24.77 3.70 3.5943 1 1 3 25.00 11.80 3.5617 3 1 1 26.17 19.91 3.4046 -2 0 4 26.50 43.04 3.3634 -4 0 2 26.95 9.21 3.3084 2 0 4 27.27 29.80 3.2705 4 0 2 29.07 7.47 3.0713 -1 1 4 29.43 1.18 3.0350 1 1 4 29.51 5.27 3.0268 -4 0 3 29.66 4.71 3.0117 -3 1 3 30.44 3.89 2.9364 3 1 3 30.55 1.19 2.9261 4 0 3 31.67 1.35 2.8253 -2 0 5 32.13 11.85 2.7855 0 2 0 33.37 34.31 2.6849 -4 0 4 33.55 3.56 2.6714 -3 1 4 34.18 2.52 2.6230 -1 1 5 34.48 3.44 2.6014 3 1 4 34.57 1.42 2.5948 1 1 5 34.61 26.77 2.5915 4 0 4 34.70 2.52 2.5854 -5 1 1 35.01 2.21 2.5628 2 2 1 36.06 1.07 2.4904 -5 1 2 36.33 28.03 2.4726 -2 2 2 36.62 17.74 2.4536 2 2 2 36.79 3.40 2.4427 5 1 2 36.90 2.81 2.4359 0 2 3 37.42 5.19 2.4035 -2 0 6 38.05 1.52 2.3648 -3 1 5 38.26 6.91 2.3522 2 0 6 38.37 1.75 2.3462 -5 1 3 38.88 1.00 2.3161 6 0 2 39.10 2.31 2.3040 3 1 5 39.40 2.50 2.2869 5 1 3 39.64 2.44 2.2734 -1 1 6 40.05 3.36 2.2513 1 1 6 40.57 22.47 2.2238 4 2 0 41.90 38.24 2.1559 -2 2 4 42.12 4.62 2.1453 -4 2 2 42.42 15.13 2.1308 2 2 4 42.64 10.31 2.1206 4 2 2 42.83 22.87 2.1116 -4 0 6 43.03 1.24 2.1020 -3 1 6 43.37 2.47 2.0864 -2 0 7 44.19 1.89 2.0496 -4 2 3 44.34 17.38 2.0431 4 0 6 44.68 5.47 2.0282 6 0 4 45.81 2.48 1.9807 1 1 7 45.99 2.59 1.9734 7 1 0 46.75 13.13 1.9430 5 1 5 47.01 5.05 1.9331 -4 2 4 47.95 3.21 1.8973 4 2 4 48.05 1.82 1.8937 7 1 2 48.33 2.16 1.8833 0 0 8 49.03 2.08 1.8578 -7 1 3 49.36 5.39 1.8465 8 0 0 49.47 1.79 1.8425 1 3 0 49.52 1.53 1.8406 -2 0 8 49.58 1.02 1.8386 -5 1 6 49.83 5.21 1.8298 -1 3 1 49.89 4.42 1.8279 1 3 1 49.98 1.28 1.8250 8 0 1 50.13 1.20 1.8197 -2 2 6 50.23 3.85 1.8163 7 1 3 50.43 1.36 1.8096 2 0 8 50.47 2.51 1.8083 -8 0 2 50.63 4.37 1.8028 -6 2 2 50.97 1.72 1.7916 -1 3 2 51.09 2.00 1.7879 1 3 2 51.27 2.09 1.7819 5 1 6 51.30 13.85 1.7809 6 2 2 51.38 1.96 1.7784 -1 1 8 52.68 1.23 1.7375 3 3 0 53.14 2.35 1.7236 3 3 1 53.86 3.98 1.7023 -4 0 8 54.08 2.68 1.6957 -3 1 8 54.40 7.93 1.6867 -5 1 7 54.53 2.21 1.6827 -4 2 6 54.57 3.08 1.6817 -8 0 4 54.75 3.15 1.6765 -7 1 5 54.83 2.48 1.6743 -6 2 4 55.36 1.47 1.6597 3 1 8 55.56 1.57 1.6542 4 0 8 55.77 1.12 1.6484 -3 3 3 56.09 7.89 1.6396 6 2 4 56.26 12.39 1.6352 8 0 4 57.92 1.65 1.5922 -6 2 5 58.64 1.77 1.5744 9 1 0 58.80 1.07 1.5703 3 3 4 58.86 1.22 1.5688 1 3 5 58.95 2.17 1.5668 -5 3 1 59.09 1.27 1.5634 -4 2 7 59.22 21.40 1.5602 0 2 8 59.58 1.22 1.5517 -9 1 2 60.12 7.83 1.5390 8 2 0 60.27 1.67 1.5356 -2 2 8 60.37 1.48 1.5333 5 3 2 60.48 1.26 1.5307 9 1 2 61.25 1.68 1.5134 -8 0 6 61.42 1.46 1.5095 3 1 9 61.59 26.17 1.5059 -6 2 6 62.20 2.22 1.4924 5 3 3 62.47 2.15 1.4866 -2 0 10 62.82 1.19 1.4792 -7 1 7 63.35 16.15 1.4682 6 2 6 64.74 1.69 1.4400 10 0 2 64.75 11.20 1.4397 -8 2 4 65.27 1.82 1.4296 -5 1 9 65.64 3.42 1.4223 4 2 8 66.28 4.84 1.4102 8 2 4 67.22 23.20 1.3928 0 4 0 67.26 1.56 1.3921 -10 0 4 67.52 1.15 1.3873 -8 2 5 67.61 1.10 1.3856 -7 1 8 67.63 1.41 1.3852 7 3 1 67.74 1.21 1.3832 5 3 5 69.12 1.85 1.3589 10 0 4 69.57 1.11 1.3514 -4 2 9 69.76 1.48 1.3481 -2 4 2 69.94 3.06 1.3450 2 4 2 70.09 3.31 1.3425 -8 0 8 70.22 1.02 1.3404 7 1 8 70.53 1.65 1.3353 7 3 3 70.92 2.81 1.3288 -1 1 11 71.14 1.51 1.3252 0 2 10 71.38 1.02 1.3214 5 3 6 71.43 2.58 1.3207 1 1 11 72.00 3.57 1.3115 -2 2 10 72.70 2.49 1.3007 6 2 8 72.91 16.44 1.2974 2 2 10 72.95 1.60 1.2968 11 1 1 73.02 1.33 1.2957 8 0 8 73.22 3.12 1.2927 -10 2 2 73.46 1.54 1.2891 -2 4 4 73.61 2.01 1.2868 -4 4 2 73.97 1.29 1.2814 4 4 2 73.99 2.01 1.2811 -5 3 7 74.12 1.43 1.2792 10 2 2 74.46 1.97 1.2742 -11 1 3 75.07 1.56 1.2653 6 0 10 75.45 2.06 1.2599 -4 2 10 75.76 1.12 1.2555 0 0 12 75.87 1.08 1.2539 10 0 6 76.50 7.31 1.2452 -10 2 4 77.15 3.83 1.2363 -4 4 4 77.24 3.51 1.2352 4 2 10 77.55 3.34 1.2310 12 0 0 77.64 1.08 1.2298 9 3 0 77.86 3.50 1.2268 4 4 4 78.28 3.07 1.2213 10 2 4 79.54 1.79 1.2051 -2 4 6 80.07 2.38 1.1984 2 4 6 82.17 1.53 1.1731 -10 2 6 83.07 2.61 1.1626 -4 4 6 84.12 1.68 1.1508 4 4 6 84.36 1.16 1.1481 6 4 4 84.79 1.54 1.1434 10 2 6 88.64 1.49 1.1034 -4 2 12 88.83 1.53 1.1016 -1 3 11 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.