Scolecite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050083 Comodi P, Gatta G D, Zanazzi P F European Journal of Mineralogy 14 (2002) 567-574 High-pressure structural behaviour of scolecite Sample: P = .0001 GPa CELL PARAMETERS: 6.5228 18.9699 9.8433 90.000 109.965 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Ca 0.16130 0.14323 0.05210 1.000 1.042 Si 0.50000 0.37057 0.00000 1.000 0.640 Si 0.22980 0.33184 0.20010 1.000 0.608 Si 0.54000 0.08257 0.33120 1.000 0.592 Al 0.93440 0.46209 0.09980 1.000 0.640 Al 0.35550 0.21662 0.43380 1.000 0.608 O 0.54200 0.03150 0.46080 1.000 1.074 O 0.44720 0.04600 0.17440 1.000 0.869 O 0.38360 0.15130 0.31560 1.000 0.979 O 0.11540 0.19980 0.46810 1.000 1.026 O 0.35350 0.29940 0.35820 1.000 0.829 O 0.08680 0.27120 0.09050 1.000 0.995 O 0.41430 0.35870 0.13450 1.000 1.098 O 0.07670 0.39560 0.21480 1.000 1.066 O 0.78940 0.11010 0.35650 1.000 1.011 O 0.66020 0.43690 0.03420 1.000 1.113 Wa 0.89080 0.08030 0.10830 1.000 2.495 Wa 0.90850 0.32600 0.44040 1.000 2.819 Wa 0.57820 0.44540 0.37420 1.000 2.045 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 17 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 5.975111847 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.37 43.82 6.6229 0 2 1 15.09 100.00 5.8694 -1 1 1 15.19 10.40 5.8337 1 1 0 18.71 39.08 4.7425 0 4 0 19.19 28.10 4.6259 0 0 2 20.10 23.88 4.4169 -1 3 1 20.17 20.09 4.4016 1 3 0 20.26 41.41 4.3837 -1 1 2 20.47 9.19 4.3394 1 1 1 21.05 15.28 4.2203 0 4 1 21.37 9.47 4.1577 0 2 2 24.26 2.60 3.6694 -1 3 2 24.43 15.41 3.6433 1 3 1 26.92 1.78 3.3114 0 4 2 27.60 10.64 3.2322 -1 5 1 27.65 11.97 3.2262 1 5 0 27.99 13.75 3.1877 -1 1 3 28.25 19.20 3.1592 1 1 2 28.93 5.10 3.0861 -2 0 2 28.95 10.25 3.0840 -2 2 1 29.13 8.77 3.0654 2 0 0 29.86 6.13 2.9918 0 6 1 30.46 40.07 2.9347 -2 2 2 30.48 7.74 2.9328 0 2 3 30.65 13.99 2.9168 2 2 0 30.81 34.15 2.9021 -1 5 2 30.95 67.01 2.8892 1 5 1 31.06 31.49 2.8790 -1 3 3 31.30 53.22 2.8580 1 3 2 33.34 2.27 2.6872 -2 4 1 34.36 1.41 2.6102 0 6 2 34.68 2.99 2.5867 -2 4 2 34.70 4.47 2.5854 0 4 3 34.80 4.16 2.5782 -2 2 3 35.14 1.19 2.5541 2 2 1 36.20 3.27 2.4814 -1 7 1 36.24 3.81 2.4786 1 7 0 36.71 3.57 2.4479 1 5 2 36.86 2.18 2.4386 -1 1 4 37.14 8.43 2.4207 1 1 3 37.94 1.71 2.3712 0 8 0 38.60 1.95 2.3326 -2 4 3 38.78 3.75 2.3223 -1 7 2 38.89 1.29 2.3156 1 7 1 38.94 1.66 2.3129 0 0 4 39.22 4.10 2.2970 0 8 1 39.31 1.75 2.2918 -1 3 4 39.71 6.88 2.2700 -2 6 1 40.02 4.67 2.2528 -2 0 4 40.13 3.40 2.2471 0 2 4 40.86 11.89 2.2084 -2 6 2 40.88 13.58 2.2076 0 6 3 41.01 3.11 2.2008 2 6 0 41.18 3.74 2.1919 -2 2 4 41.63 7.86 2.1697 2 2 2 42.06 1.25 2.1481 -3 1 2 42.17 3.45 2.1428 -3 1 1 42.86 1.90 2.1102 0 8 2 43.53 3.48 2.0789 0 4 4 43.87 1.24 2.0635 -1 5 4 44.12 1.40 2.0526 1 5 3 44.28 2.71 2.0457 -3 3 2 44.38 2.76 2.0412 -3 3 1 44.52 2.14 2.0349 -2 4 4 44.60 1.70 2.0319 2 6 1 44.60 5.32 2.0318 3 1 0 45.47 2.82 1.9947 -1 9 1 46.41 10.17 1.9565 -3 3 3 46.41 1.38 1.9564 -1 1 5 46.71 1.51 1.9445 1 1 4 47.40 1.42 1.9179 -2 8 1 47.73 3.40 1.9055 1 9 1 47.96 1.57 1.8970 0 10 0 48.41 2.08 1.8803 -2 8 2 48.42 1.63 1.8798 0 8 3 48.56 1.59 1.8749 -3 5 1 48.76 2.25 1.8676 1 3 4 48.78 3.23 1.8667 0 6 4 49.02 4.64 1.8583 0 10 1 49.06 2.75 1.8569 3 1 1 49.50 5.08 1.8414 2 2 3 50.09 6.87 1.8211 -1 7 4 50.24 5.66 1.8161 0 2 5 50.31 1.57 1.8136 1 7 3 50.46 5.61 1.8086 -3 5 3 50.57 8.06 1.8051 -3 3 4 50.74 3.55 1.7992 3 5 0 51.04 1.71 1.7895 3 3 1 51.71 3.13 1.7677 2 8 1 51.77 3.21 1.7658 -1 9 3 51.93 1.72 1.7607 -2 4 5 52.11 4.25 1.7551 0 10 2 52.40 3.13 1.7462 -1 5 5 52.42 1.76 1.7454 2 4 3 53.13 2.65 1.7238 0 4 5 54.38 1.93 1.6870 -3 5 4 54.83 4.31 1.6743 3 5 1 55.31 1.70 1.6609 -1 11 1 55.34 3.66 1.6601 1 11 0 55.50 1.56 1.6557 0 8 4 56.09 9.08 1.6398 -2 10 1 56.33 1.76 1.6333 -2 8 4 56.43 6.75 1.6306 -4 0 2 56.56 1.81 1.6271 -1 1 6 56.88 4.39 1.6187 1 1 5 56.95 5.54 1.6168 -2 0 6 56.98 1.54 1.6161 -2 10 2 56.99 1.07 1.6158 0 10 3 57.06 1.82 1.6141 2 6 3 57.20 1.03 1.6106 -1 11 2 57.53 2.06 1.6020 2 0 4 57.60 1.56 1.6003 -1 9 4 57.73 1.53 1.5970 0 6 5 57.80 1.15 1.5952 1 9 3 57.93 1.32 1.5918 -1 7 5 58.19 1.94 1.5854 1 7 4 58.67 1.04 1.5735 1 3 5 59.80 1.25 1.5466 -3 7 4 59.95 1.37 1.5429 2 10 1 59.98 2.49 1.5423 -3 5 5 60.22 1.93 1.5368 3 7 1 60.50 2.92 1.5303 -2 4 6 60.80 1.68 1.5235 -4 4 3 62.04 2.32 1.4959 0 12 2 62.74 5.40 1.4810 -2 8 5 63.15 1.32 1.4723 -3 9 3 63.18 8.10 1.4718 2 8 3 63.40 2.33 1.4672 3 9 0 63.43 2.42 1.4664 0 4 6 63.68 1.15 1.4612 -3 3 6 65.05 3.01 1.4339 -4 6 3 65.08 1.79 1.4333 1 9 4 65.26 1.17 1.4297 -4 6 1 65.63 1.02 1.4225 -2 12 1 65.82 1.91 1.4190 4 2 1 66.98 1.49 1.3971 3 9 1 67.47 1.43 1.3882 -1 13 2 67.55 1.07 1.3867 -4 6 4 67.65 2.44 1.3848 -4 4 5 67.73 1.31 1.3835 3 5 3 67.97 1.69 1.3792 4 6 0 68.28 1.30 1.3736 4 4 1 68.28 1.05 1.3736 2 2 5 69.34 1.21 1.3553 1 3 6 69.83 1.05 1.3469 -3 11 1 70.03 1.84 1.3436 -4 8 2 70.77 3.04 1.3313 -4 8 3 70.85 1.03 1.3301 -1 13 3 70.97 2.68 1.3280 1 13 2 70.98 1.01 1.3280 -4 8 1 71.07 1.13 1.3264 -4 2 6 71.18 2.30 1.3246 0 10 5 71.45 1.19 1.3203 3 1 4 71.62 2.40 1.3176 -3 9 5 71.69 2.16 1.3165 -4 6 5 71.87 1.96 1.3136 -3 7 6 71.89 1.98 1.3132 4 2 2 72.16 1.93 1.3091 3 9 2 72.21 3.04 1.3083 -1 5 7 72.54 1.50 1.3031 1 5 6 72.56 1.94 1.3029 3 7 3 72.80 1.08 1.2992 -5 1 3 73.13 1.33 1.2940 -2 12 4 73.44 1.34 1.2894 2 12 2 74.07 1.11 1.2800 -2 6 7 74.27 1.14 1.2770 4 4 2 74.67 1.29 1.2711 2 6 5 76.84 1.95 1.2405 0 14 3 76.96 1.13 1.2389 -1 15 1 76.99 3.12 1.2386 1 15 0 78.43 1.92 1.2194 0 6 7 78.56 1.03 1.2176 -1 15 2 79.00 2.41 1.2120 -1 1 8 79.37 1.67 1.2073 -5 5 1 79.37 1.34 1.2073 1 1 7 79.65 1.27 1.2037 5 3 0 80.58 1.27 1.1922 4 10 0 80.71 1.31 1.1906 -4 4 7 81.10 2.00 1.1858 -1 11 6 82.10 1.08 1.1739 -5 5 5 83.87 2.08 1.1535 -3 13 4 84.24 1.48 1.1494 3 13 1 84.98 1.17 1.1413 -3 5 8 85.93 1.77 1.1311 3 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.