Chondrodite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R110158 Lager G A, Ulmer P, Miletich R, Marshall W G American Mineralogist 86 (2001) 176-180 O-D...O bond geometry in OD-chondrodite _database_code_amcsd 0002625 CELL PARAMETERS: 4.7372 10.2820 7.8527 109.145 90.000 90.000 SPACE GROUP: P2_1/b ATOM X Y Z OCCUPANCY ISO(B) Mg 0.50000 0.00000 0.50000 1.000 0.490 Mg 0.00757 0.17530 0.30786 1.000 0.458 Mg 0.48867 0.88362 0.07700 1.000 0.450 Si 0.07907 0.14085 0.70210 1.000 0.237 O 0.77429 0.00303 0.29532 1.000 0.450 O 0.72763 0.24381 0.12865 1.000 0.387 O 0.22440 0.16834 0.52880 1.000 0.529 O 0.26198 0.85634 0.29678 1.000 0.505 O 0.26277 0.05998 0.10482 1.000 0.971 D 0.08860 0.01920 0.01680 1.000 3.687 D 0.43390 0.10020 0.20350 1.000 3.040 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.633433059 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.93 5.84 7.4184 0 0 1 18.26 33.14 4.8586 0 -2 1 22.27 13.71 3.9926 1 0 1 22.53 2.80 3.9458 1 -1 1 23.99 14.64 3.7092 0 0 2 24.98 13.48 3.5653 0 -2 2 24.99 18.71 3.5630 0 2 1 25.58 20.13 3.4829 1 1 1 26.27 3.83 3.3918 1 -2 1 26.28 16.27 3.3912 1 2 0 29.58 35.64 3.0201 1 -1 2 30.61 4.61 2.9205 1 0 2 31.40 7.76 2.8487 1 -2 2 32.38 31.09 2.7648 1 -3 1 33.52 34.56 2.6731 1 3 0 34.27 45.23 2.6167 1 1 2 35.69 46.04 2.5156 1 -3 2 36.33 5.71 2.4728 0 0 3 37.00 5.36 2.4293 0 -4 2 37.02 8.43 2.4283 0 4 0 38.78 28.67 2.3222 1 3 1 39.15 12.44 2.3012 2 1 0 39.42 29.68 2.2858 1 -1 3 39.90 31.20 2.2595 1 -2 3 39.90 34.33 2.2593 1 -4 1 39.92 27.21 2.2585 1 2 2 40.11 2.94 2.2478 2 -1 1 42.00 8.24 2.1511 2 1 1 42.55 1.03 2.1245 1 -3 3 42.79 5.14 2.1134 0 -4 3 44.70 3.33 2.0273 2 -1 2 44.96 3.09 2.0162 1 1 3 46.72 3.26 1.9444 2 -3 1 48.35 3.78 1.8825 1 -5 1 49.17 3.40 1.8531 1 -5 2 50.39 1.66 1.8111 1 -2 4 50.41 2.07 1.8104 1 2 3 50.79 3.84 1.7975 1 -1 4 50.80 3.43 1.7974 1 5 0 51.25 1.14 1.7827 0 -4 4 51.84 2.81 1.7638 1 -3 4 52.54 34.45 1.7419 2 -2 3 52.54 29.37 1.7419 2 -4 1 52.55 36.18 1.7415 2 2 2 53.58 4.31 1.7105 2 0 3 53.85 1.09 1.7025 0 -6 2 54.08 3.87 1.6959 2 -4 2 54.09 8.14 1.6956 2 4 0 54.71 1.82 1.6778 2 -3 3 55.07 1.14 1.6675 1 4 2 56.19 3.09 1.6369 1 5 1 56.72 1.47 1.6229 2 1 3 56.85 4.47 1.6195 0 -6 3 56.88 6.43 1.6189 0 6 0 56.94 1.28 1.6173 1 1 4 57.19 9.41 1.6108 1 3 3 58.44 1.09 1.5793 2 3 2 58.53 4.99 1.5769 2 -4 3 58.81 2.19 1.5701 0 -2 5 58.84 3.04 1.5695 0 2 4 59.29 1.64 1.5586 3 1 0 59.81 2.30 1.5463 1 -5 4 59.89 1.06 1.5445 3 0 1 60.01 2.47 1.5417 3 -1 1 61.43 2.89 1.5094 3 1 1 61.65 3.00 1.5045 0 -4 5 61.69 4.56 1.5035 0 4 3 61.76 1.88 1.5022 2 -1 4 61.76 2.61 1.5021 2 5 0 61.78 1.37 1.5017 3 2 0 62.58 23.06 1.4844 0 -6 4 62.61 25.70 1.4837 0 0 5 62.62 21.61 1.4836 0 6 1 62.87 9.49 1.4781 1 -3 5 63.52 1.68 1.4647 3 -1 2 63.83 1.07 1.4583 2 -5 3 64.55 1.32 1.4438 3 -2 2 65.12 2.44 1.4325 3 -3 1 65.80 1.60 1.4193 3 3 0 66.26 2.99 1.4106 3 1 2 66.75 12.59 1.4014 1 -7 2 67.14 4.50 1.3941 3 -3 2 69.01 2.05 1.3609 1 3 4 69.15 1.83 1.3584 3 3 1 69.59 2.36 1.3510 3 -1 3 69.91 9.96 1.3455 3 -2 3 69.92 7.73 1.3455 3 -4 1 69.93 10.77 1.3453 3 2 2 70.45 1.10 1.3365 2 6 0 70.67 1.94 1.3330 0 -6 5 70.72 1.15 1.3322 0 6 2 70.80 1.10 1.3309 3 0 3 71.22 2.78 1.3240 3 -4 2 74.01 3.22 1.2808 1 5 3 74.75 1.14 1.2699 2 -4 5 75.12 1.87 1.2647 3 4 1 75.47 1.11 1.2596 1 -3 6 76.85 1.10 1.2405 1 -4 6 76.89 1.36 1.2398 1 4 4 78.25 1.25 1.2218 2 -5 5 78.83 1.48 1.2142 0 8 0 79.54 1.33 1.2051 2 1 5 79.68 1.57 1.2033 1 -5 6 79.76 1.38 1.2023 3 0 4 80.30 1.51 1.1956 1 -7 5 81.23 5.54 1.1843 4 0 0 82.38 1.99 1.1706 3 5 1 82.45 1.38 1.1698 1 3 5 82.63 1.31 1.1677 2 -7 4 83.00 1.70 1.1634 3 1 4 83.21 1.82 1.1610 3 3 3 85.04 1.01 1.1407 0 -8 5 85.46 1.82 1.1361 3 -5 4 85.79 1.45 1.1327 2 7 1 86.00 1.04 1.1304 3 6 0 86.06 3.62 1.1297 2 -4 6 86.07 2.87 1.1297 2 -8 2 86.11 2.98 1.1292 2 4 4 87.64 1.25 1.1134 3 -2 5 87.66 1.01 1.1132 3 2 4 88.15 2.05 1.1083 3 -3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.