Trattnerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of 060623 Postl W, Walter F, Ettinger K, Hauzenberger C, Bojar H P European Journal of Mineralogy 16 (2004) 375-380 Trattnerite, (Fe,Mg)2(Mg,Fe)3[Si12O30], a new mineral of the milarite group: mineral data and crystal structure Sample: tr1 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3 CELL PARAMETERS: 10.0540 10.0540 14.3190 90.000 90.000 120.000 SPACE GROUP: P6/mcc ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.00000 0.25000 0.050 1.579 Fe 0.33333 0.66667 0.25000 0.650 0.601 Mg 0.33333 0.66667 0.25000 0.350 0.601 Mg 0.50000 0.50000 0.25000 0.620 1.030 Fe 0.50000 0.50000 0.25000 0.380 1.030 Si 0.11840 0.35540 0.10850 1.000 0.732 O 0.13450 0.40190 0.00000 1.000 1.404 O 0.22770 0.28480 0.13180 1.000 1.421 O 0.15880 0.50040 0.17390 1.000 1.072 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 8.547373757 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.16 51.03 8.7070 1 0 0 12.36 52.68 7.1595 0 0 2 16.03 79.11 5.5301 1 0 2 17.64 50.83 5.0270 1 1 0 20.40 42.50 4.3535 2 0 0 21.60 43.65 4.1141 1 1 2 23.92 33.86 3.7198 2 0 2 24.87 26.34 3.5798 0 0 4 26.93 35.64 3.3109 1 0 4 27.10 1.05 3.2909 2 1 0 27.82 100.00 3.2073 2 1 1 29.88 40.92 2.9902 2 1 2 30.66 48.65 2.9160 1 1 4 32.38 51.86 2.7650 2 0 4 33.06 10.97 2.7094 2 1 3 35.72 29.93 2.5135 2 2 0 37.11 9.80 2.4227 2 1 4 37.23 1.44 2.4149 3 1 0 37.78 3.76 2.3813 3 1 1 37.94 7.88 2.3716 2 2 2 39.38 2.67 2.2882 3 1 2 41.93 11.62 2.1548 3 1 3 43.45 4.90 2.0826 4 0 2 44.02 3.69 2.0571 2 2 4 45.30 27.44 2.0020 3 1 4 45.40 12.39 1.9975 3 2 0 47.04 4.41 1.9320 2 1 6 47.88 2.34 1.9000 4 1 0 48.32 16.33 1.8835 4 1 1 49.36 15.93 1.8461 3 1 5 49.44 3.52 1.8434 3 0 6 49.46 1.07 1.8427 3 2 3 49.64 2.71 1.8365 4 1 2 51.03 11.78 1.7899 0 0 8 52.55 4.05 1.7414 5 0 0 52.90 29.46 1.7307 2 2 6 54.02 3.98 1.6975 3 1 6 54.21 2.35 1.6921 5 0 2 54.41 2.62 1.6862 1 1 8 54.69 3.16 1.6783 4 1 4 54.78 4.20 1.6757 3 3 0 55.51 2.02 1.6554 2 0 8 55.88 2.35 1.6455 4 2 0 58.28 2.45 1.5833 4 1 5 59.20 1.22 1.5609 3 1 7 59.46 9.10 1.5546 5 1 1 60.44 4.22 1.5318 3 2 6 60.61 5.75 1.5278 5 1 2 60.80 2.22 1.5235 3 0 8 61.06 7.98 1.5176 3 3 4 62.08 1.67 1.4951 4 2 4 62.50 1.81 1.4861 5 1 3 63.84 16.10 1.4580 2 2 8 64.18 2.08 1.4512 6 0 0 65.09 3.41 1.4331 5 1 4 65.12 1.93 1.4324 2 1 9 65.41 1.09 1.4267 4 2 5 65.54 3.50 1.4243 4 3 1 65.65 10.47 1.4222 6 0 2 67.14 8.31 1.3942 5 2 0 67.25 1.98 1.3921 4 1 7 67.50 5.38 1.3877 5 2 1 68.08 2.45 1.3771 1 1 10 68.34 5.33 1.3725 5 1 5 69.05 2.55 1.3602 2 0 10 69.95 4.65 1.3449 6 0 4 70.34 1.80 1.3383 5 2 3 70.67 5.57 1.3330 3 2 8 70.91 1.68 1.3291 4 3 4 70.94 9.76 1.3286 3 1 9 70.98 3.09 1.3278 6 1 0 71.91 5.40 1.3130 2 1 10 72.80 3.14 1.2992 5 2 4 74.04 5.08 1.2804 4 3 5 75.90 1.33 1.2536 5 2 5 76.60 1.64 1.2439 7 0 0 77.81 1.09 1.2275 4 3 6 78.39 3.15 1.2198 4 1 9 79.05 1.22 1.2114 4 2 8 79.12 3.12 1.2105 2 1 11 79.64 2.03 1.2038 5 2 6 79.66 1.50 1.2037 5 3 3 80.25 2.02 1.1963 4 0 10 81.10 1.52 1.1858 4 4 4 81.40 1.29 1.1822 1 0 12 87.46 3.63 1.1153 5 1 9 89.00 3.10 1.0999 5 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.