Datolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050033 Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R American Mineralogist 89 (2004) 767-776 The atomic structure of bakerite and its relationship to datolite Sample: #45837, single crystal data CELL PARAMETERS: 4.8341 7.6080 9.6331 90.000 90.143 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.99160 0.10660 0.33570 1.000 0.947 Si 0.46920 0.26570 0.08460 1.000 0.869 B 0.56920 0.41070 0.34170 1.000 0.790 O 0.24300 0.40110 0.03740 1.000 1.026 O 0.67070 0.30060 0.45810 1.000 0.869 O 0.67550 0.33350 0.21070 1.000 0.947 O 0.31480 0.08770 0.14620 1.000 0.869 O 0.25870 0.41300 0.33560 1.000 0.947 H 0.23400 0.45500 0.40100 1.000 1.579 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 6 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 5.220752528 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.84 10.47 5.9705 0 1 1 18.35 22.13 4.8341 1 0 0 18.42 2.60 4.8165 0 0 2 23.39 6.89 3.8040 0 2 0 23.66 27.13 3.7599 -1 1 1 23.70 49.00 3.7542 1 1 1 26.08 2.77 3.4163 -1 0 2 26.15 47.90 3.4077 1 0 2 28.64 100.00 3.1165 -1 1 2 28.70 58.64 3.1100 1 1 2 29.89 56.02 2.9894 1 2 0 29.93 19.93 2.9852 0 2 2 31.32 80.31 2.8563 -1 2 1 31.34 49.41 2.8538 1 2 1 35.31 1.82 2.5417 -1 2 2 35.36 6.24 2.5382 1 2 2 35.54 20.33 2.5259 -1 1 3 35.62 45.66 2.5207 1 1 3 36.64 2.10 2.4524 0 3 1 37.34 14.21 2.4083 0 0 4 39.24 16.77 2.2960 0 1 4 40.15 27.08 2.2457 1 3 0 40.19 36.65 2.2440 0 3 2 40.23 21.88 2.2416 -2 1 1 41.23 38.68 2.1897 -1 2 3 41.29 6.13 2.1865 1 3 1 41.29 27.44 2.1863 1 2 3 41.77 6.44 2.1625 -2 0 2 41.87 8.19 2.1577 -1 0 4 41.95 13.25 2.1534 1 0 4 43.60 8.27 2.0759 -1 1 4 43.69 1.47 2.0720 1 1 4 44.41 4.24 2.0401 2 2 0 44.49 3.79 2.0363 -1 3 2 44.53 1.16 2.0348 0 2 4 45.42 15.81 1.9966 -2 2 1 45.47 21.64 1.9949 2 2 1 45.58 8.61 1.9902 0 3 3 47.82 8.68 1.9020 0 4 0 48.50 3.66 1.8771 2 2 2 48.50 4.74 1.8768 -1 2 4 48.59 19.36 1.8739 -2 1 3 48.70 23.09 1.8696 2 1 3 48.76 2.20 1.8677 0 1 5 48.81 6.27 1.8660 0 4 1 49.56 1.60 1.8393 1 3 3 51.64 17.35 1.7699 1 4 0 51.67 8.80 1.7691 0 4 2 52.39 7.19 1.7463 0 3 4 52.48 2.58 1.7436 -1 1 5 52.58 1.97 1.7405 1 4 1 53.19 5.14 1.7220 -2 3 1 53.30 18.43 1.7187 0 2 5 53.66 10.53 1.7081 -2 0 4 55.10 3.20 1.6666 -2 1 4 55.25 22.96 1.6627 2 1 4 55.88 20.22 1.6455 -2 3 2 55.95 16.36 1.6436 2 3 2 55.95 11.47 1.6434 -1 3 4 56.02 9.58 1.6415 1 3 4 56.81 5.88 1.6206 -1 2 5 56.90 1.84 1.6183 1 2 5 57.17 6.42 1.6114 3 0 0 57.39 3.69 1.6055 0 0 6 59.30 6.66 1.5582 -2 2 4 59.68 1.81 1.5495 1 4 3 60.65 6.97 1.5270 3 0 2 60.74 6.76 1.5248 -1 0 6 60.84 4.89 1.5225 1 0 6 61.89 6.44 1.4993 -3 1 2 61.99 2.98 1.4971 3 1 2 62.61 1.31 1.4837 3 2 0 62.82 8.10 1.4792 0 2 6 62.91 2.58 1.4774 -2 4 1 63.41 2.76 1.4669 -3 2 1 63.46 2.97 1.4659 3 2 1 63.68 1.13 1.4614 1 3 5 64.17 1.87 1.4514 1 5 0 64.19 1.37 1.4509 0 5 2 64.97 5.29 1.4354 -1 5 1 64.99 1.32 1.4350 1 5 1 65.34 1.03 1.4282 -2 4 2 65.40 3.75 1.4269 2 4 2 65.41 1.35 1.4268 -1 4 4 65.47 3.04 1.4256 1 4 4 65.95 3.10 1.4164 -3 1 3 66.01 1.79 1.4153 -1 2 6 66.09 1.33 1.4137 3 1 3 66.10 1.15 1.4135 1 2 6 66.87 1.38 1.3992 2 2 5 67.40 1.08 1.3894 1 5 2 69.06 7.16 1.3600 3 3 0 69.30 1.38 1.3559 -2 4 3 69.90 3.29 1.3457 3 2 3 71.29 4.87 1.3229 -1 5 3 71.33 7.07 1.3222 1 5 3 71.63 1.18 1.3175 3 1 4 72.43 3.45 1.3048 -1 1 7 72.56 2.66 1.3028 1 4 5 73.64 1.36 1.2864 0 5 4 74.89 4.55 1.2680 0 6 0 75.13 4.47 1.2645 -3 2 4 75.24 2.01 1.2630 -2 2 6 75.65 1.91 1.2572 0 6 1 75.92 1.32 1.2533 -3 3 3 76.06 1.68 1.2514 3 3 3 76.20 3.03 1.2493 1 2 7 76.56 1.23 1.2444 -2 5 2 76.62 1.72 1.2436 2 5 2 76.63 1.37 1.2435 -1 5 4 76.69 2.04 1.2427 1 5 4 77.66 6.21 1.2295 3 4 0 77.86 9.12 1.2269 0 4 6 78.39 1.04 1.2199 -3 4 1 78.44 1.58 1.2193 3 4 1 79.27 3.59 1.2085 4 0 0 79.62 1.21 1.2041 0 0 8 80.29 4.85 1.1957 -2 5 3 80.38 7.01 1.1946 2 5 3 80.47 1.67 1.1936 4 1 0 80.81 5.46 1.1893 0 1 8 80.89 1.84 1.1884 1 6 2 81.14 1.10 1.1853 -3 3 4 81.32 5.78 1.1832 3 3 4 81.36 1.97 1.1826 -2 1 7 81.85 3.47 1.1768 -3 2 5 82.07 2.77 1.1742 3 2 5 83.33 1.00 1.1597 -1 5 5 84.80 1.68 1.1433 4 2 1 84.92 2.84 1.1420 -2 2 7 85.13 3.42 1.1397 2 2 7 85.22 1.83 1.1388 -3 0 6 85.48 3.63 1.1359 3 0 6 86.66 1.29 1.1235 3 1 6 86.72 1.09 1.1229 2 6 0 86.80 2.64 1.1220 0 6 4 87.44 2.16 1.1155 -2 6 1 89.10 2.03 1.0989 3 5 1 89.41 4.49 1.0959 -3 4 4 89.52 3.85 1.0948 -2 4 6 89.70 1.50 1.0932 2 4 6 89.92 1.35 1.0910 4 3 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.