Beryl Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040002 Brown G E, Mills B A American Mineralogist 71 (1986) 547-556 High-temperature structure and crystal chemistry of hydrous alkali-rich beryl from the Harding pegmatite, Taos County, New Mexico Sample: T = 24 deg C, before heating O2x has been corrected CELL PARAMETERS: 9.2122 9.2122 9.1893 90.000 90.000 120.000 SPACE GROUP: P6/mcc ATOM X Y Z OCCUPANCY ISO(B) Be 0.50000 0.00000 0.25000 0.860 0.864 Li 0.50000 0.00000 0.25000 0.130 0.864 Al 0.50000 0.00000 0.25000 0.010 0.864 Al 0.66667 0.33333 0.25000 1.000 0.390 Si 0.38930 0.11890 0.00000 0.980 0.350 Al 0.38930 0.11890 0.00000 0.020 0.350 O 0.30570 0.23500 0.00000 1.000 1.016 O 0.49850 0.14680 0.14450 1.000 0.859 Wa 0.00000 0.00000 0.25000 0.550 1.638 Cs 0.00000 0.00000 0.25000 0.090 1.638 K 0.00000 0.00000 0.25000 0.050 1.638 Na 0.00000 0.00000 0.00000 0.210 1.166 Ca 0.00000 0.00000 0.00000 0.020 1.166 Mg 0.00000 0.00000 0.00000 0.020 1.166 Fe 0.00000 0.00000 0.00000 0.010 1.166 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 12.66434714 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.09 60.91 7.9780 1 0 0 19.32 28.07 4.5946 0 0 2 22.29 1.78 3.9890 2 0 0 22.33 13.12 3.9816 1 0 2 27.42 100.00 3.2529 1 1 2 29.63 13.68 3.0154 2 1 0 29.66 27.38 3.0122 2 0 2 31.22 85.69 2.8651 2 1 1 33.70 3.17 2.6593 3 0 0 35.61 12.17 2.5210 2 1 2 39.11 1.14 2.3031 2 2 0 39.21 8.81 2.2973 0 0 4 40.78 5.35 2.2127 3 1 0 40.88 4.74 2.2076 1 0 4 42.00 6.85 2.1512 3 1 1 43.98 1.63 2.0589 2 2 2 45.48 1.19 1.9945 4 0 0 45.57 4.75 1.9908 2 0 4 49.82 1.41 1.8303 3 2 0 49.90 1.28 1.8274 2 1 4 50.91 8.66 1.7937 3 1 3 52.57 11.70 1.7409 4 1 0 52.65 14.01 1.7385 3 0 4 53.58 9.04 1.7105 4 1 1 53.92 2.21 1.7003 3 2 2 56.53 2.50 1.6280 4 1 2 56.59 15.25 1.6265 2 2 4 57.78 2.65 1.5956 5 0 0 58.77 5.15 1.5712 3 2 3 58.84 2.48 1.5693 2 1 5 60.44 3.90 1.5315 0 0 6 61.24 13.96 1.5136 4 1 3 61.50 2.24 1.5077 4 2 0 63.93 5.06 1.4562 3 3 2 64.07 5.34 1.4533 1 1 6 65.12 3.81 1.4325 4 2 2 65.17 3.20 1.4315 3 2 4 67.50 1.69 1.3875 4 1 4 68.61 2.07 1.3679 5 1 2 68.74 2.84 1.3655 2 1 6 70.87 1.05 1.3297 6 0 0 74.24 4.16 1.2775 5 2 0 74.25 8.80 1.2773 6 0 2 74.39 1.90 1.2753 2 2 6 75.07 6.69 1.2653 5 2 1 75.17 4.81 1.2639 4 1 5 75.41 4.56 1.2605 4 2 4 78.71 1.19 1.2158 5 1 4 79.49 6.71 1.2057 4 3 3 79.66 5.96 1.2036 2 1 7 81.66 1.40 1.1791 5 2 3 84.12 1.44 1.1508 6 0 4 84.31 3.27 1.1487 0 0 8 85.19 1.29 1.1390 4 3 4 87.34 3.72 1.1165 5 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.