Prehnite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130046 Papike J J, Zoltai T American Mineralogist 52 (1967) 974-984 Ordering of tetrahedral aluminium in prehnite, Ca2(Al,Fe)[Si3AlO10](OH)2 _database_code_amcsd 0000157 CELL PARAMETERS: 4.6311 5.4878 18.5020 90.000 90.000 90.000 SPACE GROUP: Pncm ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.50000 0.09920 1.000 0.410 Al 0.00000 0.00000 0.00000 1.000 0.260 Si 0.50000 0.00000 0.11950 1.000 0.250 Si 0.18950 0.25000 0.25000 0.500 0.200 Al 0.18950 0.25000 0.25000 0.500 0.200 O 0.75110 0.13230 0.07390 1.000 0.450 O 0.36860 0.21300 0.17160 1.000 0.590 O 0.00000 0.00000 0.26870 1.000 1.550 OH 0.20540 0.30180 0.00000 1.000 0.680 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 7.022681389 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.85 21.77 5.2612 0 1 1 19.16 29.18 4.6311 1 0 0 19.19 2.95 4.6255 0 0 4 21.46 8.70 4.1412 1 0 2 25.16 38.53 3.5393 1 1 0 25.63 100.00 3.4762 1 1 1 26.97 58.75 3.3056 1 1 2 27.25 42.24 3.2727 1 0 4 28.96 19.12 3.0837 0 0 6 29.09 89.05 3.0697 1 1 3 31.84 36.30 2.8108 1 1 4 32.63 3.86 2.7439 0 2 0 34.08 17.91 2.6306 0 2 2 34.96 28.19 2.5667 1 0 6 35.08 77.48 2.5577 1 1 5 37.78 6.28 2.3813 0 1 7 38.12 16.36 2.3607 1 2 0 38.13 28.15 2.3599 0 2 4 38.44 15.22 2.3417 1 2 1 38.73 15.27 2.3250 1 1 6 38.89 3.16 2.3156 2 0 0 38.94 10.38 2.3128 0 0 8 40.93 7.21 2.2047 1 2 3 42.66 2.58 2.1194 2 1 1 42.70 4.41 2.1178 1 1 7 43.72 15.93 2.0706 2 0 4 43.75 5.72 2.0691 1 0 8 44.18 9.59 2.0499 0 2 6 44.96 1.64 2.0162 2 1 3 45.58 2.75 1.9902 1 2 5 46.90 11.01 1.9373 2 1 4 46.93 14.19 1.9360 1 1 8 47.21 2.68 1.9251 0 1 9 49.25 2.24 1.8502 0 0 10 49.30 10.76 1.8482 2 1 5 51.40 15.41 1.7777 1 1 9 51.65 47.73 1.7696 2 2 0 51.69 4.60 1.7684 0 2 8 51.93 2.93 1.7607 1 2 7 52.13 8.29 1.7545 2 1 6 52.15 3.90 1.7537 0 3 3 53.32 3.42 1.7182 1 0 10 53.89 10.77 1.7014 1 3 0 54.13 5.15 1.6942 1 3 1 54.87 1.37 1.6733 1 3 2 55.34 24.41 1.6601 2 1 7 55.63 1.88 1.6520 1 2 8 56.07 6.58 1.6401 1 3 3 56.08 3.21 1.6398 0 3 5 56.09 1.18 1.6397 1 1 10 56.21 5.85 1.6364 2 0 8 57.74 2.04 1.5968 1 3 4 58.89 7.23 1.5681 2 1 8 59.83 22.64 1.5458 1 3 5 60.00 6.99 1.5418 0 0 12 60.30 7.23 1.5349 2 2 6 60.34 11.26 1.5340 0 2 10 61.66 9.43 1.5042 0 3 7 62.33 1.22 1.4897 1 3 6 62.72 3.82 1.4813 3 1 1 63.60 4.23 1.4629 1 0 12 63.93 5.24 1.4562 1 2 10 64.46 6.79 1.4454 2 0 10 64.50 5.72 1.4447 3 1 3 65.21 1.87 1.4306 1 3 7 66.03 2.41 1.4148 3 1 4 66.10 4.05 1.4135 1 1 12 66.53 17.60 1.4054 2 2 8 67.98 13.41 1.3790 3 1 5 68.38 7.38 1.3720 0 4 0 68.44 2.10 1.3709 2 3 4 68.68 1.38 1.3666 0 3 9 69.23 1.00 1.3571 0 4 2 69.92 2.63 1.3454 3 2 0 69.99 3.42 1.3442 0 2 12 70.13 1.88 1.3419 3 2 1 71.42 1.10 1.3209 2 1 11 71.44 2.99 1.3205 1 1 13 71.75 1.20 1.3154 1 4 0 72.05 6.59 1.3107 1 3 9 72.66 2.19 1.3013 2 3 6 73.05 1.04 1.2953 3 1 7 73.28 6.68 1.2919 3 2 4 73.34 5.77 1.2909 1 2 12 73.63 1.16 1.2865 1 4 3 73.80 1.82 1.2840 3 0 8 73.84 2.04 1.2834 2 0 12 74.14 3.50 1.2789 2 2 10 75.08 2.24 1.2653 1 4 4 76.14 3.08 1.2502 3 1 8 77.02 3.43 1.2381 1 1 14 77.39 4.60 1.2331 3 2 6 78.41 1.84 1.2196 2 3 8 78.47 1.18 1.2189 1 2 13 79.16 2.07 1.2100 1 4 6 79.60 3.82 1.2043 3 1 9 79.67 3.77 1.2034 0 1 15 81.14 1.85 1.1853 3 0 10 81.56 5.27 1.1803 2 4 0 81.59 6.56 1.1800 0 4 8 81.81 3.52 1.1774 3 3 1 82.36 3.41 1.1708 2 4 2 82.89 3.89 1.1648 1 1 15 83.04 2.52 1.1629 3 2 8 83.08 1.41 1.1625 2 2 12 83.41 3.29 1.1587 3 3 3 83.50 2.98 1.1578 4 0 0 84.30 1.39 1.1488 4 0 2 84.76 5.38 1.1437 2 4 4 84.87 3.56 1.1425 1 3 12 86.61 3.73 1.1240 3 3 5 88.75 1.21 1.1023 2 4 6 88.80 1.01 1.1019 3 3 6 88.96 1.66 1.1003 4 1 4 89.85 2.20 1.0916 1 3 13 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.