Afwillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141097 Megaw H D Acta Crystallographica 5 (1952) 477-491 The structure of afwillite, Ca3(SiO3OH)2*2H2O Locality: Scawt Hill, Northern Ireland _database_code_amcsd 0009147 CELL PARAMETERS: 16.2620 5.6300 13.2300 90.000 134.900 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 7.972916680 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.54 46.00 6.5399 -2 0 2 15.38 1.84 5.7595 2 0 0 17.15 5.53 5.1713 -1 1 1 17.53 13.22 5.0582 1 1 0 18.94 6.92 4.6857 0 0 2 21.49 3.80 4.1353 -1 1 2 22.04 1.82 4.0322 -4 0 2 22.93 3.65 3.8791 -3 1 2 23.80 8.38 3.7390 -3 1 1 25.85 1.38 3.4471 -3 1 3 27.27 17.10 3.2699 -4 0 4 28.13 100.00 3.1722 3 1 0 28.55 6.39 3.1260 -1 1 3 29.31 11.98 3.0470 -2 0 4 29.74 12.75 3.0044 1 1 2 31.59 89.00 2.8326 -3 1 4 31.79 52.99 2.8150 0 2 0 31.80 1.18 2.8141 -5 1 3 32.87 81.51 2.7244 -5 1 2 33.23 1.21 2.6960 0 2 1 33.48 2.00 2.6761 -6 0 4 33.60 1.16 2.6670 -5 1 4 33.72 11.53 2.6577 -2 2 1 34.69 2.80 2.5856 -2 2 2 34.74 6.34 2.5820 3 1 1 35.91 1.92 2.5006 -6 0 2 36.95 4.31 2.4328 -1 1 4 37.26 1.01 2.4130 0 2 2 38.42 19.68 2.3428 0 0 4 39.02 11.53 2.3082 -4 2 2 39.52 2.41 2.2803 -4 2 3 39.69 4.75 2.2711 2 2 1 40.95 1.55 2.2040 -4 2 1 41.42 4.22 2.1800 -6 0 6 42.06 21.34 2.1485 -4 0 6 42.37 7.14 2.1334 -4 2 4 42.39 7.90 2.1322 5 1 0 42.74 6.57 2.1158 3 1 2 43.18 1.23 2.0953 -7 1 5 43.27 1.83 2.0912 0 2 3 43.78 1.48 2.0677 -2 2 4 44.14 6.59 2.0518 -5 1 6 45.04 4.44 2.0130 4 2 0 45.75 9.93 1.9834 2 2 2 46.43 8.74 1.9556 -7 1 6 46.60 2.15 1.9489 -7 1 2 46.72 10.90 1.9444 -8 0 6 46.72 2.98 1.9441 -6 2 3 46.84 7.88 1.9396 -6 2 4 47.30 1.81 1.9218 4 0 2 47.35 3.53 1.9198 6 0 0 47.56 7.74 1.9119 1 1 4 47.59 1.27 1.9108 -3 1 6 49.04 1.18 1.8576 -1 3 1 49.04 8.90 1.8575 -6 2 5 50.70 27.29 1.8008 0 2 4 51.45 2.82 1.7762 2 0 4 51.59 20.37 1.7715 -8 0 2 52.05 4.49 1.7570 -3 3 1 53.13 1.22 1.7238 -3 3 3 53.14 1.80 1.7236 -6 2 6 53.20 4.49 1.7219 2 2 3 53.67 1.43 1.7079 -4 2 6 53.91 9.50 1.7007 -9 1 6 54.42 6.75 1.6861 3 3 0 54.66 10.39 1.6790 -1 3 3 55.37 2.11 1.6594 1 3 2 56.51 7.51 1.6286 -3 3 4 56.64 1.08 1.6251 -5 3 3 56.66 3.18 1.6246 -10 0 6 57.33 4.49 1.6072 -5 3 2 57.62 15.42 1.5998 -8 2 6 58.06 9.66 1.5885 5 1 2 58.12 1.57 1.5872 4 2 2 58.14 3.72 1.5867 -7 1 8 59.11 1.15 1.5630 -2 2 6 59.37 1.83 1.5566 -10 0 4 60.39 1.37 1.5329 -5 1 8 60.80 1.12 1.5235 -4 0 8 61.39 4.30 1.5101 3 1 4 61.53 1.43 1.5071 -3 3 5 61.88 5.95 1.4993 -8 2 2 64.10 1.48 1.4528 6 0 2 65.31 1.99 1.4287 -5 3 6 66.09 3.28 1.4138 -8 2 8 66.42 3.15 1.4075 0 4 0 66.47 1.56 1.4065 -1 1 7 67.27 1.18 1.3919 0 4 1 67.56 4.64 1.3865 -2 4 1 68.10 5.81 1.3769 1 1 6 68.73 2.15 1.3657 0 2 6 70.25 3.15 1.3399 -4 2 8 76.76 2.07 1.2416 5 3 2 76.83 1.11 1.2407 -7 3 8 78.14 2.66 1.2231 -6 4 5 78.66 1.45 1.2164 -2 2 8 79.43 1.50 1.2065 0 4 4 80.95 1.05 1.1876 -6 4 1 81.43 2.82 1.1819 2 4 3 84.19 2.26 1.1500 7 3 1 84.31 1.27 1.1487 -1 3 7 85.81 1.48 1.1324 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.