Sinhalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100132 Hayward C L, Angel R J, Ross N L European Journal of Mineralogy 6 (1994) 313-321 The structural redetermination and crystal chemistry of sinhalite, MgAlBO4 _database_code_amcsd 0006536 CELL PARAMETERS: 4.3300 9.8770 5.6803 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 0.400 Al -0.01468 0.27606 0.25000 0.050 0.410 Mg -0.01468 0.27606 0.25000 0.920 0.410 Fe -0.01468 0.27606 0.25000 0.015 0.410 B 0.40850 0.08740 0.25000 1.000 0.430 O 0.74100 0.08063 0.25000 1.000 0.440 O 0.25660 0.44414 0.25000 1.000 0.410 O 0.26470 0.14876 0.03850 1.000 0.440 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 6.101816110 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.96 46.42 4.9385 0 2 0 22.42 26.69 3.9657 1 1 0 23.88 15.06 3.7269 0 2 1 25.87 10.79 3.4436 1 0 1 27.39 11.55 3.2558 1 2 0 27.43 62.58 3.2516 1 1 1 31.50 3.27 2.8402 0 0 2 31.68 3.67 2.8247 1 2 1 34.21 76.78 2.6208 1 3 0 36.38 2.17 2.4692 0 4 0 36.50 11.28 2.4620 0 2 2 37.80 60.10 2.3797 1 3 1 39.01 71.03 2.3090 1 1 2 39.81 7.04 2.2645 0 4 1 42.13 46.79 2.1450 1 4 0 42.23 93.62 2.1402 1 2 2 42.76 3.34 2.1148 2 1 0 47.19 8.66 1.9261 1 3 2 48.64 6.79 1.8721 2 2 1 50.80 2.58 1.7972 1 5 0 51.70 3.72 1.7679 0 2 3 52.77 3.45 1.7348 1 0 3 53.48 4.81 1.7135 1 5 1 53.54 2.66 1.7117 1 4 2 53.64 11.47 1.7087 1 1 3 56.20 2.92 1.6368 1 2 3 56.53 46.40 1.6279 2 4 0 56.61 100.00 1.6258 2 2 2 58.36 11.02 1.5811 0 6 1 59.03 7.88 1.5649 2 4 1 60.13 5.87 1.5387 1 6 0 60.30 12.09 1.5348 1 3 3 61.01 22.58 1.5187 1 5 2 61.74 5.94 1.5025 0 4 3 62.54 1.04 1.4852 1 6 1 65.34 4.57 1.4282 3 1 0 65.54 40.01 1.4242 0 6 2 65.76 27.14 1.4201 0 0 4 65.79 3.48 1.4195 1 4 3 66.16 6.11 1.4123 2 4 2 67.64 7.57 1.3851 3 1 1 68.79 1.58 1.3648 0 2 4 70.15 12.17 1.3416 1 7 0 70.43 2.65 1.3369 1 1 4 71.35 4.16 1.3219 3 3 0 72.52 1.26 1.3035 1 5 3 73.57 2.05 1.2875 3 3 1 74.34 8.20 1.2759 3 1 2 76.26 11.31 1.2486 1 3 4 76.44 4.52 1.2461 3 4 0 76.51 13.87 1.2451 3 2 2 76.71 1.48 1.2423 0 6 3 77.55 2.65 1.2310 0 4 4 80.98 1.30 1.1873 1 8 0 81.24 4.39 1.1841 1 4 4 84.95 1.55 1.1416 3 5 1 85.08 2.42 1.1402 3 1 3 85.82 5.68 1.1323 0 8 2 87.56 1.06 1.1142 1 5 4 89.10 1.14 1.0989 1 0 5 89.46 1.61 1.0954 1 8 2 89.80 1.57 1.0921 1 1 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.