Sinhalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100163 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 9.8810 5.6770 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: 6.100450847 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.95 46.49 4.9405 0 2 0 22.42 26.71 3.9659 1 1 0 23.88 15.07 3.7268 0 2 1 25.88 10.79 3.4429 1 0 1 27.39 11.56 3.2563 1 2 0 27.43 62.59 3.2512 1 1 1 31.52 3.26 2.8385 0 0 2 31.68 3.67 2.8247 1 2 1 34.20 76.89 2.6215 1 3 0 36.37 2.17 2.4702 0 4 0 36.51 11.28 2.4612 0 2 2 37.80 60.15 2.3800 1 3 1 39.02 70.98 2.3082 1 1 2 39.80 7.05 2.2651 0 4 1 42.11 46.87 2.1456 1 4 0 42.24 93.58 2.1397 1 2 2 42.76 3.35 2.1148 2 1 0 47.19 8.66 1.9258 1 3 2 48.64 6.79 1.8720 2 2 1 50.78 2.59 1.7978 1 5 0 51.73 3.71 1.7671 0 2 3 52.80 3.44 1.7340 1 0 3 53.46 4.82 1.7139 1 5 1 53.54 2.66 1.7116 1 4 2 53.67 11.46 1.7079 1 1 3 56.22 2.91 1.6361 1 2 3 56.52 46.46 1.6282 2 4 0 56.62 100.00 1.6256 2 2 2 58.34 11.04 1.5816 0 6 1 59.02 7.89 1.5651 2 4 1 60.11 5.88 1.5393 1 6 0 60.32 12.08 1.5343 1 3 3 61.01 22.60 1.5188 1 5 2 61.75 5.94 1.5022 0 4 3 62.52 1.04 1.4856 1 6 1 65.34 4.58 1.4282 3 1 0 65.53 40.06 1.4245 0 6 2 65.80 27.09 1.4193 0 0 4 65.80 3.48 1.4192 1 4 3 66.17 6.12 1.4123 2 4 2 67.64 7.57 1.3850 3 1 1 68.83 1.58 1.3641 0 2 4 70.12 12.19 1.3421 1 7 0 70.47 2.64 1.3363 1 1 4 71.35 4.17 1.3220 3 3 0 72.52 1.26 1.3034 1 5 3 73.56 2.05 1.2875 3 3 1 74.35 8.20 1.2758 3 1 2 76.29 11.30 1.2481 1 3 4 76.43 4.53 1.2462 3 4 0 76.51 13.87 1.2450 3 2 2 76.72 1.48 1.2423 0 6 3 77.58 2.65 1.2306 0 4 4 80.94 1.30 1.1877 1 8 0 81.27 4.39 1.1837 1 4 4 84.94 1.56 1.1417 3 5 1 85.11 2.42 1.1400 3 1 3 85.80 5.69 1.1326 0 8 2 87.58 1.06 1.1140 1 5 4 89.17 1.14 1.0983 1 0 5 89.43 1.61 1.0957 1 8 2 89.86 1.57 1.0915 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.