Afwillite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070296 Megaw H D Acta Crystallographica 5 (1952) 477-491 The structure of afwillite, Ca3(SiO3OH)2*2H2O Locality: Scawt Hill, Northern Ireland CELL PARAMETERS: 16.2500 5.6200 13.2090 90.000 134.840 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Ca 0.19680 0.03480 0.29200 1.000 1.400 Ca 0.80120 0.04850 0.20930 1.000 1.400 Ca 0.50370 0.03620 0.02880 1.000 1.400 Si 0.11750 0.04420 0.00070 1.000 1.400 Si 0.86920 0.97530 0.99820 1.000 1.400 O 0.99180 0.91520 0.34100 1.000 1.400 OH 0.99920 0.90450 0.15380 1.000 1.400 O 0.78370 0.96950 0.02070 1.000 1.400 OH 0.21580 0.05450 0.98880 1.000 1.400 O 0.33120 0.73520 0.39050 1.000 1.400 O 0.36300 0.28200 0.43330 1.000 1.400 O 0.14730 0.26670 0.09830 1.000 1.400 O 0.13180 0.81250 0.07780 1.000 1.400 Wa 0.56300 0.97950 0.25830 1.000 1.400 Wa 0.41200 0.96930 0.26470 1.000 1.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 8.013479006 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.56 45.87 6.5296 -2 0 2 15.38 1.84 5.7613 2 0 0 17.18 5.51 5.1623 -1 1 1 17.56 13.18 5.0512 1 1 0 18.95 6.91 4.6831 0 0 2 21.52 3.79 4.1290 -1 1 2 22.06 1.82 4.0302 -4 0 2 22.96 3.64 3.8737 -3 1 2 23.82 8.37 3.7360 -3 1 1 25.89 1.37 3.4414 -3 1 3 27.32 17.04 3.2648 -4 0 4 28.14 100.00 3.1710 3 1 0 28.59 6.37 3.1222 -1 1 3 29.35 11.94 3.0433 -2 0 4 29.76 12.74 3.0025 1 1 2 31.64 88.65 2.8281 -3 1 4 31.83 1.18 2.8112 -5 1 3 31.85 52.75 2.8100 0 2 0 32.89 81.45 2.7228 -5 1 2 33.29 1.21 2.6915 0 2 1 33.52 2.00 2.6734 -6 0 4 33.65 1.15 2.6631 -5 1 4 33.78 11.48 2.6534 -2 2 1 34.75 6.34 2.5816 3 1 1 34.76 2.78 2.5811 -2 2 2 35.91 1.93 2.5005 -6 0 2 36.99 4.30 2.4303 -1 1 4 37.32 1.01 2.4095 0 2 2 38.44 19.67 2.3416 0 0 4 39.08 11.48 2.3050 -4 2 2 39.59 2.40 2.2766 -4 2 3 39.73 4.73 2.2686 2 2 1 40.99 1.55 2.2017 -4 2 1 41.49 4.20 2.1765 -6 0 6 42.12 21.24 2.1454 -4 0 6 42.39 7.91 2.1322 5 1 0 42.44 7.10 2.1298 -4 2 4 42.74 6.57 2.1155 3 1 2 43.23 1.23 2.0927 -7 1 5 43.32 1.82 2.0886 0 2 3 43.85 1.47 2.0645 -2 2 4 44.21 6.56 2.0485 -5 1 6 45.07 4.43 2.0115 4 2 0 45.79 9.91 1.9817 2 2 2 46.51 8.70 1.9527 -7 1 6 46.61 2.15 1.9485 -7 1 2 46.78 2.97 1.9419 -6 2 3 46.78 10.86 1.9419 -8 0 6 46.91 7.85 1.9369 -6 2 4 47.29 1.82 1.9222 4 0 2 47.34 3.53 1.9204 6 0 0 47.59 7.73 1.9109 1 1 4 47.65 1.27 1.9083 -3 1 6 49.13 8.85 1.8546 -6 2 5 49.13 1.17 1.8544 -1 3 1 50.75 27.20 1.7989 0 2 4 51.45 2.82 1.7760 2 0 4 51.59 20.40 1.7718 -8 0 2 52.14 4.47 1.7543 -3 3 1 53.23 1.21 1.7208 -3 3 3 53.23 1.79 1.7207 -6 2 6 53.24 4.48 1.7206 2 2 3 53.76 1.42 1.7052 -4 2 6 53.97 9.47 1.6989 -9 1 6 54.50 6.72 1.6837 3 3 0 54.76 10.33 1.6763 -1 3 3 55.45 2.09 1.6570 1 3 2 56.61 7.47 1.6258 -3 3 4 56.71 3.17 1.6232 -10 0 6 56.73 1.08 1.6226 -5 3 3 57.41 4.47 1.6050 -5 3 2 57.71 15.34 1.5976 -8 2 6 58.06 9.67 1.5886 5 1 2 58.15 1.57 1.5865 4 2 2 58.24 3.70 1.5841 -7 1 8 59.19 1.14 1.5611 -2 2 6 59.39 1.83 1.5563 -10 0 4 60.48 1.37 1.5307 -5 1 8 60.88 1.11 1.5216 -4 0 8 61.40 4.30 1.5099 3 1 4 61.64 1.42 1.5046 -3 3 5 61.91 5.95 1.4987 -8 2 2 64.08 1.48 1.4532 6 0 2 65.44 1.97 1.4262 -5 3 6 66.21 3.26 1.4115 -8 2 8 66.53 1.56 1.4054 -1 1 7 66.56 3.13 1.4050 0 4 0 67.40 1.17 1.3895 0 4 1 67.69 4.61 1.3841 -2 4 1 68.13 5.80 1.3762 1 1 6 68.80 2.14 1.3646 0 2 6 70.36 3.13 1.3380 -4 2 8 76.82 2.06 1.2408 5 3 2 76.98 1.10 1.2386 -7 3 8 78.30 2.64 1.2211 -6 4 5 78.75 1.44 1.2151 -2 2 8 79.57 1.49 1.2048 0 4 4 81.07 1.04 1.1862 -6 4 1 81.55 2.81 1.1804 2 4 3 84.24 2.26 1.1494 7 3 1 84.42 1.27 1.1474 -1 3 7 85.91 1.47 1.1314 1 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.