Afwillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080022 Malik K M A, Jeffery J W Acta Crystallographica B32 (1976) 475-480 A re-investigation of the structure of afwillite CELL PARAMETERS: 16.2720 5.6303 13.2310 90.000 134.904 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Ca 0.19680 0.03703 0.29200 1.000 0.513 Ca 0.80171 0.04990 0.21213 1.000 0.672 Ca 0.50392 0.02829 0.03131 1.000 0.751 Si 0.11768 0.05129 0.00184 1.000 0.484 Si 0.86923 0.98073 0.00188 1.000 0.453 O 0.99020 0.90943 0.34297 1.000 0.946 O 0.00197 0.90887 0.15827 1.000 0.860 O 0.78272 0.97821 0.02343 1.000 0.745 O 0.21228 0.05467 0.98665 1.000 0.788 O 0.33680 0.73414 0.39691 1.000 0.271 O 0.36651 0.26997 0.44054 1.000 0.901 O 0.15230 0.27093 0.10640 1.000 0.676 O 0.13667 0.80824 0.08125 1.000 0.722 O 0.59284 0.89321 0.26963 1.000 1.118 O 0.41837 0.96957 0.26654 1.000 1.663 H 0.49600 0.41500 0.24300 1.000 7.896 H 0.22800 0.24000 0.00000 1.000 7.896 H 0.15000 0.45000 0.37500 1.000 11.054 H 0.03000 0.36000 0.27000 1.000 11.054 H 0.43000 0.10500 0.31200 1.000 15.002 H 0.34600 0.97500 0.16400 1.000 15.002 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: 7.408683927 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.54 47.34 6.5410 -2 0 2 15.38 5.42 5.7627 2 0 0 17.15 1.20 5.1717 -1 1 1 17.53 24.59 5.0589 1 1 0 18.94 10.30 4.6857 0 0 2 21.49 10.81 4.1353 -1 1 2 22.03 1.06 4.0348 -4 0 2 22.41 2.14 3.9674 1 1 1 22.92 6.47 3.8803 -3 1 2 23.79 9.46 3.7405 -3 1 1 25.84 3.64 3.4476 -3 1 3 27.27 19.10 3.2705 -4 0 4 28.12 96.20 3.1734 3 1 0 28.56 9.28 3.1260 -1 1 3 29.31 10.65 3.0468 -2 0 4 29.73 7.16 3.0047 1 1 2 31.58 100.00 2.8327 -3 1 4 31.78 1.18 2.8154 -5 1 3 31.79 45.18 2.8152 0 2 0 32.86 85.26 2.7259 -5 1 2 33.23 2.01 2.6961 0 2 1 33.47 1.33 2.6776 -6 0 4 33.59 2.45 2.6678 -5 1 4 33.72 16.26 2.6580 -2 2 1 34.73 9.34 2.5828 3 1 1 35.89 1.53 2.5023 -6 0 2 36.95 6.57 2.4327 -1 1 4 38.42 19.49 2.3428 0 0 4 39.01 13.33 2.3087 -4 2 2 39.51 2.16 2.2807 -4 2 3 39.68 6.52 2.2714 2 2 1 41.41 4.03 2.1803 -6 0 6 42.06 23.03 2.1484 -4 0 6 42.36 7.46 2.1336 -4 2 4 42.37 7.99 2.1332 5 1 0 42.73 9.76 2.1163 3 1 2 43.26 1.68 2.0912 0 2 3 43.78 3.42 2.0677 -2 2 4 44.14 5.90 2.0519 -5 1 6 44.93 1.02 2.0174 -8 0 4 45.02 6.03 2.0136 4 2 0 45.74 16.94 1.9837 2 2 2 46.42 5.82 1.9561 -7 1 6 46.70 11.34 1.9452 -8 0 6 46.71 4.05 1.9448 -6 2 3 46.83 13.54 1.9401 -6 2 4 47.28 2.32 1.9225 4 0 2 47.32 5.64 1.9209 6 0 0 47.56 4.97 1.9120 1 1 4 47.59 1.47 1.9107 -3 1 6 49.03 12.18 1.8579 -6 2 5 50.69 25.81 1.8008 0 2 4 50.91 2.81 1.7936 -1 3 2 51.44 4.36 1.7765 2 0 4 51.55 21.70 1.7727 -8 0 2 51.74 1.33 1.7669 -7 1 1 52.04 6.17 1.7573 -3 3 1 53.13 1.73 1.7239 -3 3 3 53.19 5.10 1.7221 2 2 3 53.88 12.68 1.7016 -9 1 6 54.41 8.44 1.6863 3 3 0 54.52 1.38 1.6832 -9 1 4 54.66 12.33 1.6791 -1 3 3 55.36 1.53 1.6595 1 3 2 56.50 8.54 1.6287 -3 3 4 56.62 2.65 1.6255 -10 0 6 57.31 3.76 1.6076 -5 3 2 57.60 16.37 1.6003 -8 2 6 58.04 11.45 1.5891 5 1 2 58.10 2.69 1.5876 4 2 2 58.13 5.14 1.5868 -7 1 8 58.54 1.51 1.5767 3 3 1 59.23 1.35 1.5601 0 2 5 59.33 2.90 1.5577 -10 0 4 60.05 1.08 1.5406 -1 3 4 60.39 2.08 1.5328 -5 1 8 60.80 1.62 1.5234 -4 0 8 61.38 4.63 1.5104 3 1 4 61.53 1.66 1.5071 -3 3 5 61.85 5.52 1.5001 -8 2 2 62.40 1.36 1.4881 -9 1 2 64.07 1.50 1.4534 6 0 2 64.56 1.21 1.4434 -7 3 5 65.31 1.42 1.4287 -5 3 6 66.08 5.23 1.4140 -8 2 8 66.42 2.75 1.4076 0 4 0 66.48 2.40 1.4065 -1 1 7 67.13 1.23 1.3944 -3 1 8 67.26 1.98 1.3920 0 4 1 67.55 5.20 1.3866 -2 4 1 68.09 6.32 1.3770 1 1 6 68.14 1.48 1.3761 -2 4 2 68.73 4.03 1.3658 0 2 6 69.76 1.21 1.3481 0 4 2 70.25 4.30 1.3398 -4 2 8 73.11 1.00 1.2944 2 0 6 76.74 1.91 1.2419 5 3 2 76.82 1.23 1.2408 -7 3 8 77.78 1.08 1.2279 -1 1 8 78.13 3.53 1.2233 -6 4 5 78.66 1.51 1.2164 -2 2 8 78.81 1.09 1.2145 -5 3 8 79.43 1.10 1.2066 0 4 4 80.93 1.33 1.1879 -6 4 1 81.42 3.39 1.1820 2 4 3 83.39 1.60 1.1590 3 1 6 83.96 1.32 1.1525 10 0 0 84.16 2.85 1.1504 7 3 1 84.31 1.71 1.1487 -1 3 7 85.18 1.34 1.1391 5 3 3 85.81 1.67 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.