Beryl Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110115 Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B, Schultz A J, Ottolini L The Canadian Mineralogist 48 (2010) 597-613 Crystal chemistry of dark blue aquamarine from the True Blue showing, Yukon Territory, Canada Note: X-ray Locality: True Blue showing, Yukon Territory, Canada _database_code_amcsd 0006282 CELL PARAMETERS: 9.2260 9.2260 9.2110 90.000 90.000 120.000 SPACE GROUP: P6/mcc ATOM X Y Z OCCUPANCY ISO(B) Be 0.50000 0.00000 0.25000 1.000 0.687 Al 0.33333 0.66667 0.25000 0.678 0.458 Mg 0.33333 0.66667 0.25000 0.129 0.458 Fe 0.33333 0.66667 0.25000 0.192 0.458 Si 0.38506 0.11197 0.00000 1.000 0.450 O 0.30440 0.23000 0.00000 1.000 1.090 O 0.49435 0.14133 0.14509 1.000 0.837 Na 0.00000 0.00000 0.00000 0.425 1.342 O 0.00000 0.00000 0.25000 0.912 3.869 H 0.00000 0.09000 0.19000 0.912 3.948 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: 13.70046509 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.07 34.33 7.9900 1 0 0 19.27 20.54 4.6055 0 0 2 22.28 17.61 3.9901 1 0 2 27.36 100.00 3.2592 1 1 2 29.58 8.17 3.0199 2 1 0 29.60 18.93 3.0178 2 0 2 31.17 81.40 2.8696 2 1 1 33.65 4.88 2.6633 3 0 0 35.55 15.78 2.5254 2 1 2 39.05 1.37 2.3065 2 2 0 39.12 8.39 2.3028 0 0 4 40.72 2.98 2.2160 3 1 0 40.78 2.74 2.2127 1 0 4 41.93 4.97 2.1545 3 1 1 41.96 1.02 2.1530 2 1 3 43.90 1.26 2.0623 2 2 2 45.40 2.45 1.9975 4 0 0 45.42 3.30 1.9969 3 1 2 45.46 6.63 1.9951 2 0 4 49.74 1.97 1.8330 3 2 0 50.79 1.22 1.7978 3 2 1 50.81 8.78 1.7969 3 1 3 52.48 11.34 1.7436 4 1 0 52.54 13.98 1.7419 3 0 4 53.49 6.81 1.7131 4 1 1 56.43 2.39 1.6306 4 1 2 56.47 13.64 1.6296 2 2 4 57.69 4.10 1.5980 5 0 0 57.74 1.02 1.5967 3 1 4 58.66 4.34 1.5739 3 2 3 58.71 2.37 1.5727 2 1 5 60.29 3.87 1.5352 0 0 6 61.12 12.37 1.5161 4 1 3 61.40 1.14 1.5100 4 2 0 63.82 4.43 1.4585 3 3 2 63.91 4.74 1.4566 1 1 6 65.00 5.78 1.4348 4 2 2 65.03 3.60 1.4341 3 2 4 68.48 3.86 1.3701 5 1 2 68.57 3.78 1.3685 2 1 6 74.11 3.74 1.2794 5 2 0 74.12 7.50 1.2793 6 0 2 74.20 1.61 1.2780 2 2 6 74.94 6.32 1.2672 5 2 1 75.00 3.89 1.2663 4 1 5 75.26 3.38 1.2627 4 2 4 75.31 1.77 1.2619 3 1 6 79.34 5.20 1.2077 4 3 3 79.44 5.60 1.2063 2 1 7 81.50 1.41 1.1810 5 2 3 83.94 1.15 1.1528 6 0 4 84.07 2.86 1.1514 0 0 8 85.01 2.31 1.1410 4 3 4 87.15 4.06 1.1184 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.