Magnesiotaaffeite-2N2S Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of X090001 Nuber B, Schmetzer K Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 393-402 Crystal structure of ternary Be-Mg-Al oxides: taaffeite, BeMg3Al8O16, and musgravite, BeMg2Al6O12 Note: formerly known as taaffeite-8H Locality: Miriella Village, Ratnapura, Sri Lanka _database_code_amcsd 0014777 CELL PARAMETERS: 5.6867 5.6867 18.3370 90.000 90.000 120.000 SPACE GROUP: P6_3mc ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 1.000 0.442 Mg 0.00000 0.00000 0.20090 1.000 0.174 Mg 0.66667 0.33333 0.26660 1.000 0.150 Al 0.33333 0.66667 -0.04940 1.000 0.387 Al 0.33300 0.16650 -0.13920 1.000 0.411 Al 0.99760 0.49880 0.10650 1.000 0.411 Al 0.33333 0.66667 0.23250 1.000 0.395 Be 0.66667 0.33333 0.00420 1.000 0.411 O 0.00000 0.00000 -0.19170 1.000 0.482 O 0.51780 0.03560 -0.20080 1.000 0.568 O 0.66667 0.33333 -0.08480 1.000 0.466 O 0.16220 0.32440 -0.08250 1.000 0.450 O 0.33333 0.66667 0.04790 1.000 0.347 O 0.37020 0.18510 0.04750 1.000 0.379 O 0.66667 0.33333 0.16250 1.000 0.490 O 0.18540 0.37070 0.16590 1.000 0.418 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 8.225802574 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.65 1.76 9.1685 0 0 2 18.01 5.08 4.9248 1 0 0 18.66 13.44 4.7563 1 0 1 19.36 28.26 4.5842 0 0 4 20.47 20.94 4.3385 1 0 2 23.19 7.65 3.8349 1 0 3 26.56 5.76 3.3555 1 0 4 30.39 24.32 2.9414 1 0 5 31.46 26.59 2.8433 1 1 0 32.98 2.28 2.7158 1 1 2 34.54 52.36 2.5968 1 0 6 36.83 23.93 2.4405 2 0 1 37.21 100.00 2.4163 1 1 4 37.83 33.53 2.3781 2 0 2 38.94 16.21 2.3128 1 0 7 39.31 1.33 2.2921 0 0 8 39.45 7.20 2.2840 2 0 3 41.63 25.38 2.1693 2 0 4 44.31 68.08 2.0443 2 0 5 47.41 38.21 1.9175 2 0 6 49.20 1.05 1.8519 2 1 1 50.89 1.76 1.7942 2 0 7 53.10 1.04 1.7247 2 1 4 53.31 3.10 1.7184 1 0 10 54.71 9.48 1.6778 2 0 8 55.35 5.70 1.6598 2 1 5 56.02 3.61 1.6416 3 0 0 58.02 31.62 1.5898 2 1 6 58.19 2.06 1.5854 3 0 3 58.45 1.91 1.5790 1 0 11 58.83 12.40 1.5698 2 0 9 59.84 23.50 1.5455 3 0 4 60.60 2.22 1.5281 0 0 12 61.07 16.61 1.5173 2 1 7 61.93 1.34 1.4983 3 0 5 63.23 53.48 1.4707 2 0 10 64.49 1.19 1.4450 2 1 8 65.68 81.37 1.4217 2 2 0 67.90 34.48 1.3804 2 0 11 68.25 1.03 1.3742 2 1 9 69.19 3.21 1.3579 2 2 4 69.59 1.23 1.3510 3 1 2 72.85 1.74 1.2984 2 0 12 74.07 2.08 1.2800 3 1 5 75.04 3.02 1.2658 1 0 14 76.37 8.02 1.2470 3 1 6 76.75 2.06 1.2418 2 1 11 77.74 2.42 1.2284 4 0 1 78.08 1.26 1.2240 2 0 13 78.36 4.76 1.2203 4 0 2 79.07 4.35 1.2111 3 1 7 80.83 1.63 1.1891 4 0 4 81.05 2.58 1.1865 1 0 15 82.67 5.65 1.1672 4 0 5 83.62 1.49 1.1564 2 0 14 84.55 3.69 1.1461 0 0 16 84.92 3.99 1.1420 4 0 6 87.36 1.04 1.1162 1 0 16 89.46 1.49 1.0954 3 1 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.