Sursassite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060336 Gottschalk M, Fockenberg T, Grevel K-D, Wunder B, Wirth R, Schreyer W, Maresch W V European Journal of Mineralogy 12 (2000) 935-945 Crystal structure of the high-pressure phase Mg4(MgAl)Al4[Si6O21/(OH)7]: an analogue of sursassite Sample: A53 CELL PARAMETERS: 8.6800 5.7750 9.7500 90.000 109.990 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Mg 0.18040 0.25000 0.31540 1.000 0.395 Mg 0.27650 0.25000 0.67180 1.000 0.474 Al 0.50000 0.00000 0.50000 0.580 1.421 Mg 0.50000 0.00000 0.50000 0.420 1.421 Al 0.50000 0.00000 0.00000 1.000 0.395 Al 0.00000 0.00000 0.00000 1.000 0.316 Si 0.30600 0.75000 0.19480 1.000 0.884 Si 0.20680 0.75000 0.80670 1.000 0.884 Si 0.14920 0.75000 0.49300 1.000 0.884 O 0.25100 0.50800 0.49800 1.000 0.426 O 0.18980 0.52200 0.17070 1.000 0.426 O 0.31600 0.51400 0.82430 1.000 0.426 O 0.40700 0.75000 0.07650 1.000 0.426 O 0.45700 0.75000 0.35860 1.000 0.426 O 0.08900 0.25000 0.92790 1.000 0.426 O 0.44200 0.25000 0.36320 1.000 0.426 O 0.08000 0.75000 0.89970 1.000 0.426 O 0.07600 0.75000 0.63570 1.000 0.426 O -0.02600 0.75000 0.35490 1.000 0.426 O 0.40200 0.25000 0.06630 1.000 0.426 H 0.14500 0.25000 0.03400 1.000 0.790 H 0.36100 0.25000 0.26300 0.420 0.790 H -0.10700 0.75000 0.25700 1.000 0.790 H 0.48000 0.25000 0.16600 1.000 0.790 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 4.406196735 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.64 / 9.67 9.49 / 4.74 9.1626 0 0 1 11.79 / 11.82 1.05 / 0.53 7.4969 -1 0 1 18.68 / 18.72 1.48 / 0.74 4.7469 -1 0 2 18.81 / 18.86 30.76 / 15.38 4.7133 1 1 0 19.36 / 19.41 25.65 / 12.82 4.5813 0 0 2 19.39 / 19.43 27.12 / 13.56 4.5750 -1 1 1 20.57 / 20.62 2.52 / 1.26 4.3140 -2 0 1 21.77 / 21.83 1.31 / 0.66 4.0785 2 0 0 22.84 / 22.90 2.27 / 1.14 3.8903 1 1 1 23.72 / 23.78 70.25 / 35.13 3.7484 -2 0 2 25.32 / 25.39 1.39 / 0.70 3.5143 1 0 2 25.76 / 25.82 10.55 / 5.27 3.4562 -2 1 1 26.74 / 26.80 3.86 / 1.93 3.3315 2 1 0 26.77 / 26.84 17.60 / 8.80 3.3274 2 0 1 27.44 / 27.51 1.17 / 0.58 3.2480 -1 0 3 28.36 / 28.43 8.38 / 4.19 3.1442 -2 1 2 29.22 / 29.29 4.21 / 2.11 3.0542 0 0 3 29.94 / 30.01 27.04 / 13.52 2.9823 -2 0 3 30.92 / 30.99 16.07 / 8.04 2.8900 -3 0 1 30.94 / 31.02 25.82 / 12.91 2.8875 0 2 0 30.99 / 31.07 6.34 / 3.17 2.8831 2 1 1 31.58 / 31.66 100.00 / 50.00 2.8310 -1 1 3 32.00 / 32.08 9.65 / 4.83 2.7949 -3 0 2 32.48 / 32.57 6.84 / 3.42 2.7540 0 2 1 32.88 / 32.96 11.01 / 5.50 2.7220 1 2 0 32.91 / 33.00 7.28 / 3.64 2.7190 3 0 0 33.22 / 33.31 9.13 / 4.56 2.6945 -1 2 1 33.80 / 33.88 3.32 / 1.66 2.6498 -2 1 3 34.03 / 34.12 42.43 / 21.22 2.6320 2 0 2 34.68 / 34.77 49.96 / 24.98 2.5845 -3 1 1 35.43 / 35.52 7.05 / 3.53 2.5316 1 2 1 35.66 / 35.75 2.07 / 1.03 2.5157 -3 1 2 35.91 / 36.00 2.14 / 1.07 2.4990 -3 0 3 36.39 / 36.48 4.22 / 2.11 2.4669 -1 2 2 36.76 / 36.86 32.89 / 16.44 2.4428 0 2 2 37.45 / 37.54 61.31 / 30.65 2.3996 -2 2 1 37.52 / 37.62 3.49 / 1.75 2.3950 2 1 2 37.55 / 37.65 3.46 / 1.73 2.3931 3 0 1 37.88 / 37.97 4.27 / 2.14 2.3735 -2 0 4 38.11 / 38.21 40.55 / 20.28 2.3593 1 1 3 39.25 / 39.35 16.83 / 8.42 2.2934 -3 1 3 39.30 / 39.40 1.35 / 0.67 2.2906 0 0 4 39.36 / 39.46 32.54 / 16.27 2.2875 -2 2 2 40.20 / 40.30 1.86 / 0.93 2.2417 -1 1 4 40.40 / 40.50 2.47 / 1.24 2.2310 1 2 2 40.78 / 40.89 2.80 / 1.40 2.2108 3 1 1 41.37 / 41.47 8.83 / 4.41 2.1808 2 2 1 41.82 / 41.93 4.38 / 2.19 2.1580 -1 2 3 41.85 / 41.95 5.19 / 2.59 2.1570 -4 0 2 41.93 / 42.04 21.23 / 10.62 2.1527 -4 0 1 41.96 / 42.07 1.03 / 0.52 2.1513 -3 0 4 42.58 / 42.69 50.71 / 25.35 2.1214 2 0 3 43.08 / 43.19 19.17 / 9.59 2.0982 0 2 3 43.59 / 43.71 21.93 / 10.96 2.0745 -2 2 3 44.14 / 44.25 2.53 / 1.26 2.0503 -4 0 3 44.31 / 44.42 2.05 / 1.02 2.0427 -3 2 1 44.39 / 44.50 8.48 / 4.24 2.0393 4 0 0 44.93 / 45.04 1.50 / 0.75 2.0160 -3 1 4 45.51 / 45.63 2.33 / 1.17 1.9913 2 1 3 46.66 / 46.78 7.88 / 3.94 1.9452 2 2 2 47.15 / 47.28 2.01 / 1.00 1.9259 1 2 3 47.39 / 47.52 1.64 / 0.82 1.9167 1 1 4 48.80 / 48.93 2.70 / 1.35 1.8645 -1 3 1 48.92 / 49.05 1.98 / 0.99 1.8603 -1 2 4 48.92 / 49.05 4.57 / 2.28 1.8603 4 0 1 49.54 / 49.67 2.38 / 1.19 1.8386 -3 0 5 49.65 / 49.78 2.44 / 1.22 1.8348 -1 1 5 49.68 / 49.81 9.95 / 4.97 1.8335 -2 2 4 50.84 / 50.97 23.42 / 11.71 1.7945 0 2 4 51.20 / 51.34 4.87 / 2.44 1.7827 -4 1 4 51.57 / 51.71 1.60 / 0.80 1.7707 4 1 1 51.98 / 52.11 1.48 / 0.74 1.7579 -2 3 1 52.00 / 52.14 1.30 / 0.65 1.7571 2 0 4 52.94 / 53.08 2.94 / 1.47 1.7281 -4 2 2 54.66 / 54.81 8.55 / 4.27 1.6777 -4 0 5 54.87 / 55.02 3.68 / 1.84 1.6717 -4 2 3 55.09 / 55.24 12.97 / 6.48 1.6657 4 2 0 55.23 / 55.38 1.05 / 0.52 1.6617 1 2 4 55.44 / 55.59 10.87 / 5.43 1.6560 -1 3 3 56.03 / 56.19 9.15 / 4.57 1.6398 -5 1 1 56.63 / 56.78 6.62 / 3.31 1.6240 -2 0 6 57.13 / 57.28 2.38 / 1.19 1.6111 -4 1 5 57.39 / 57.54 6.43 / 3.21 1.6043 1 1 5 57.47 / 57.63 14.10 / 7.05 1.6021 -3 3 1 57.61 / 57.77 4.15 / 2.07 1.5987 4 1 2 58.68 / 58.84 80.22 / 40.11 1.5721 -4 2 4 59.44 / 59.60 1.22 / 0.61 1.5538 2 3 2 59.71 / 59.88 3.78 / 1.89 1.5472 0 2 5 59.86 / 60.02 4.97 / 2.49 1.5439 1 3 3 60.58 / 60.75 19.39 / 9.69 1.5271 0 0 6 60.68 / 60.84 3.05 / 1.52 1.5250 -3 3 3 60.94 / 61.11 1.50 / 0.75 1.5190 5 0 1 61.11 / 61.28 1.30 / 0.65 1.5151 3 0 4 61.75 / 61.92 15.32 / 7.66 1.5011 2 2 4 61.80 / 61.97 1.80 / 0.90 1.4999 3 3 1 62.20 / 62.38 7.84 / 3.92 1.4912 -4 0 6 62.80 / 62.97 3.52 / 1.76 1.4785 4 0 3 63.13 / 63.31 2.51 / 1.25 1.4715 -5 2 1 64.15 / 64.33 1.08 / 0.54 1.4506 -4 2 5 64.39 / 64.57 3.15 / 1.58 1.4456 1 2 5 64.49 / 64.67 42.37 / 21.19 1.4438 0 4 0 64.60 / 64.78 45.95 / 22.97 1.4415 4 2 2 65.94 / 66.12 15.32 / 7.66 1.4155 -2 2 6 66.90 / 67.09 5.51 / 2.76 1.3974 -6 0 4 67.17 / 67.36 2.14 / 1.07 1.3925 -2 0 7 68.03 / 68.22 1.13 / 0.57 1.3770 0 4 2 69.03 / 69.22 1.24 / 0.62 1.3595 6 0 0 69.58 / 69.78 2.12 / 1.06 1.3499 0 2 6 69.74 / 69.94 4.16 / 2.08 1.3473 -2 4 2 70.00 / 70.20 1.81 / 0.90 1.3429 -4 3 4 70.72 / 70.92 1.90 / 0.95 1.3311 -6 0 5 71.07 / 71.27 1.78 / 0.89 1.3253 2 2 5 71.12 / 71.33 1.75 / 0.88 1.3244 2 4 1 71.65 / 71.85 4.11 / 2.06 1.3160 4 2 3 71.65 / 71.86 5.10 / 2.55 1.3160 4 0 4 72.10 / 72.31 3.25 / 1.62 1.3089 0 0 7 72.71 / 72.92 2.42 / 1.21 1.2995 -2 4 3 73.18 / 73.39 3.40 / 1.70 1.2922 -6 2 2 73.22 / 73.44 2.10 / 1.05 1.2916 -3 4 1 73.28 / 73.49 3.98 / 1.99 1.2907 3 1 5 73.81 / 74.03 1.15 / 0.57 1.2827 -3 4 2 74.09 / 74.31 5.81 / 2.91 1.2785 -5 3 1 74.54 / 74.75 12.79 / 6.39 1.2720 -6 2 1 74.97 / 75.18 7.64 / 3.82 1.2658 2 4 2 75.27 / 75.49 2.41 / 1.20 1.2615 1 3 5 75.46 / 75.68 1.72 / 0.86 1.2587 4 3 2 75.52 / 75.74 5.51 / 2.76 1.2579 -6 2 4 75.78 / 76.00 1.64 / 0.82 1.2543 -2 2 7 76.12 / 76.34 1.34 / 0.67 1.2495 -6 0 6 76.79 / 77.02 1.12 / 0.56 1.2402 5 1 3 77.01 / 77.23 1.07 / 0.53 1.2373 -5 3 4 77.55 / 77.78 3.03 / 1.52 1.2300 6 2 0 78.12 / 78.35 4.41 / 2.21 1.2224 -5 1 7 78.60 / 78.83 6.96 / 3.48 1.2162 -2 0 8 79.42 / 79.65 1.23 / 0.61 1.2057 -4 2 7 79.88 / 80.12 1.70 / 0.85 1.1998 -4 4 2 79.94 / 80.18 1.80 / 0.90 1.1991 -4 4 1 80.39 / 80.63 8.29 / 4.14 1.1936 2 4 3 80.50 / 80.74 7.50 / 3.75 1.1922 0 2 7 80.80 / 81.05 1.04 / 0.52 1.1884 -3 1 8 80.94 / 81.19 1.38 / 0.69 1.1867 -4 0 8 81.64 / 81.89 2.20 / 1.10 1.1783 4 4 0 83.03 / 83.29 1.61 / 0.81 1.1621 -6 0 7 83.28 / 83.53 1.43 / 0.72 1.1593 -7 1 5 84.31 / 84.57 1.26 / 0.63 1.1477 -5 2 7 84.40 / 84.66 2.27 / 1.14 1.1467 -6 2 6 84.96 / 85.22 1.21 / 0.61 1.1406 4 4 1 89.48 / 89.76 3.05 / 1.52 1.0943 -4 4 5 89.83 / 90.11 2.75 / 1.37 1.0910 3 3 5 89.98 / 90.26 1.81 / 0.91 1.0896 7 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.