Ellenbergerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070395 Comodi P, Zanazzi P F European Journal of Mineralogy 5 (1993) 819-829 Structural study of ellenbergerite. Part 1: Effects of high temperature Sample: I, T = 20 deg C CELL PARAMETERS: 12.2490 12.2490 4.9340 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.42730 0.33850 0.00000 1.000 0.586 Al 0.35030 0.42090 0.49570 1.000 0.544 Mg 0.00000 0.00000 0.20440 0.700 1.311 Ti 0.00000 0.00000 0.20440 0.300 1.311 Si 0.66667 0.33333 0.78340 1.000 0.465 Si 0.30710 0.14840 0.47890 1.000 0.608 O 0.27970 0.34330 0.17140 1.000 0.661 O 0.38540 0.17710 0.19110 1.000 0.764 O 0.35580 0.28340 0.63140 1.000 0.678 O 0.15310 0.07240 0.43370 0.667 1.082 OH 0.15310 0.07240 0.43370 0.333 1.082 O 0.47420 0.52190 0.81100 1.000 0.733 O 0.38920 0.58070 0.38580 1.000 0.891 O 0.33333 0.66667 0.95120 1.000 2.127 H 0.44900 0.55400 0.93000 1.000 1.404 H 0.33333 0.66667 0.77900 1.000 0.175 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 7.896757464 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.34 7.01 10.6079 1 0 0 14.46 17.68 6.1245 1 1 0 16.71 4.66 5.3040 2 0 0 19.85 24.21 4.4738 1 0 1 22.17 2.85 4.0094 1 2 0 22.17 9.93 4.0094 2 1 0 23.15 1.99 3.8423 1 1 1 24.64 47.46 3.6126 2 0 1 25.19 40.76 3.5360 3 0 0 28.69 38.65 3.1116 2 1 1 28.69 61.35 3.1116 1 2 1 29.16 53.36 3.0622 2 2 0 30.38 1.79 2.9421 3 1 0 31.12 6.32 2.8741 3 0 1 33.80 30.34 2.6520 4 0 0 35.53 4.63 2.5270 1 3 1 35.53 6.97 2.5270 3 1 1 36.42 7.89 2.4670 0 0 2 36.94 1.24 2.4336 3 2 0 37.43 4.27 2.4029 1 0 2 38.54 35.99 2.3359 4 0 1 38.91 3.58 2.3148 4 1 0 39.38 22.45 2.2883 1 1 2 40.32 3.14 2.2369 2 0 2 41.37 28.96 2.1826 2 3 1 41.37 15.36 2.1826 3 2 1 43.05 10.76 2.1011 1 2 2 43.05 7.69 2.1011 2 1 2 43.17 5.62 2.0957 1 4 1 44.80 7.50 2.0232 3 0 2 45.23 2.40 2.0047 2 4 0 46.60 8.28 1.9490 5 0 1 47.32 6.12 1.9211 2 2 2 47.74 1.10 1.9052 1 5 0 48.13 2.14 1.8904 3 1 2 49.05 3.19 1.8573 2 4 1 49.05 5.62 1.8573 4 2 1 50.53 26.27 1.8063 4 0 2 51.41 11.84 1.7773 1 5 1 51.41 9.26 1.7773 5 1 1 51.70 2.42 1.7680 6 0 0 52.47 1.11 1.7439 3 4 0 52.84 6.72 1.7325 3 2 2 52.84 7.29 1.7325 2 3 2 55.19 4.66 1.6644 6 0 1 55.92 3.06 1.6443 3 4 1 55.92 2.84 1.6443 4 3 1 56.92 2.52 1.6177 6 1 0 56.92 2.51 1.6177 1 6 0 57.27 1.86 1.6086 5 0 2 57.37 5.29 1.6061 2 5 1 57.37 6.74 1.6061 5 2 1 58.70 9.51 1.5728 3 3 2 59.41 3.60 1.5558 4 2 2 59.41 2.20 1.5558 2 4 2 60.20 5.30 1.5372 1 6 1 60.46 26.45 1.5311 4 4 0 60.88 10.05 1.5216 1 2 3 60.88 8.58 1.5216 2 1 3 61.49 1.40 1.5079 5 1 2 61.49 3.48 1.5079 1 5 2 64.30 1.96 1.4486 3 5 1 64.30 2.32 1.4486 5 3 1 64.30 1.11 1.4486 7 0 1 64.89 1.32 1.4371 6 0 2 64.96 1.88 1.4356 3 1 3 65.55 1.03 1.4241 4 3 2 65.55 2.64 1.4241 3 4 2 66.30 1.12 1.4097 2 6 1 66.30 1.12 1.4097 6 2 1 66.55 1.16 1.4051 1 7 0 66.55 6.76 1.4051 7 1 0 66.87 3.59 1.3991 2 5 2 66.87 6.10 1.3991 5 2 2 66.95 20.65 1.3977 4 0 3 68.91 4.34 1.3627 2 3 3 68.91 2.53 1.3627 3 2 3 69.48 2.31 1.3528 1 6 2 71.10 2.63 1.3260 8 0 0 72.68 11.64 1.3009 4 4 2 72.75 2.92 1.2998 5 0 3 73.31 1.03 1.2913 3 5 2 73.40 1.98 1.2900 3 6 1 73.40 2.55 1.2900 6 3 1 74.03 7.57 1.2806 8 0 1 75.91 3.39 1.2534 7 2 1 75.91 5.58 1.2534 2 7 1 76.52 2.73 1.2450 1 5 3 76.52 3.06 1.2450 5 1 3 77.36 2.23 1.2335 0 0 4 77.98 1.13 1.2252 1 0 4 78.01 1.30 1.2249 5 5 0 79.63 1.83 1.2040 8 1 1 81.67 1.50 1.1790 2 1 4 82.00 2.05 1.1751 3 6 2 82.00 1.99 1.1751 6 3 2 82.61 2.17 1.1680 8 0 2 84.43 1.58 1.1473 7 2 2 84.43 2.84 1.1473 2 7 2 84.72 1.22 1.1442 2 2 4 87.15 1.74 1.1184 4 0 4 88.07 1.11 1.1090 8 1 2 88.96 2.25 1.1002 2 3 4 88.96 1.05 1.1002 3 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.