Pumpellyite-(Al) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070131 Yoshiasa A, Matsumoto T American Mineralogist 70 (1985) 1011-1019 Crystal structure refinement and crystal chemistry of pumpellyite CELL PARAMETERS: 8.8050 5.8990 19.0890 90.000 97.360 90.000 SPACE GROUP: A2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25033 0.50000 0.33962 1.000 0.637 Ca 0.19044 0.50000 0.15453 1.000 0.923 Al 0.50000 0.25000 0.25000 0.800 0.770 Fe 0.50000 0.25000 0.25000 0.200 0.770 Al 0.25469 0.24585 0.49589 1.000 0.464 Si 0.05055 0.00000 0.08966 1.000 0.508 Si 0.16539 0.00000 0.24764 1.000 0.588 Si 0.46524 0.00000 0.40323 1.000 0.493 O 0.13767 0.22615 0.07086 1.000 0.716 O 0.26532 0.23090 0.24597 1.000 0.914 O 0.36694 0.22415 0.41795 1.000 0.778 O 0.13068 0.50000 0.44515 1.000 0.694 O 0.13328 0.00000 0.45815 1.000 0.787 O 0.36919 0.50000 0.04487 1.000 0.685 O 0.36712 0.00000 0.03267 1.000 0.815 O 0.03611 0.00000 0.17546 1.000 0.845 O 0.47856 0.50000 0.17585 1.000 1.082 O 0.06645 0.00000 0.31367 1.000 1.433 O 0.50216 0.50000 0.31488 1.000 1.068 H 0.06900 0.00000 0.46600 1.000 1.100 H 0.44400 0.00000 0.04500 1.000 0.300 H 0.09200 0.00000 0.34300 1.000 5.400 H 0.44300 0.00000 0.15500 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 17 MAX. ABS. INTENSITY / VOLUME**2: 21.01593637 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.34 3.98 9.4659 0 0 2 10.13 2.06 8.7325 1 0 0 18.42 32.93 4.8173 -1 -1 1 18.42 1.28 4.8173 -1 1 1 19.07 1.18 4.6529 1 -1 1 19.07 30.13 4.6529 1 1 1 22.19 2.80 4.0060 -1 -1 3 22.19 3.58 4.0060 -1 1 3 23.81 2.96 3.7369 1 -1 3 23.81 2.32 3.7369 1 1 3 25.33 4.37 3.5162 -2 -1 1 25.33 2.60 3.5162 -2 1 1 25.93 4.87 3.4361 -2 0 4 26.30 3.93 3.3887 2 1 1 26.30 2.33 3.3887 2 -1 1 28.77 21.62 3.1030 -1 1 5 28.77 6.25 3.1030 -1 -1 5 29.56 3.25 3.0221 2 0 4 30.30 100.00 2.9495 0 2 0 30.72 19.09 2.9108 3 0 0 30.89 5.01 2.8946 1 1 5 30.89 17.54 2.8946 1 -1 5 30.96 8.12 2.8881 -3 0 2 31.78 4.68 2.8160 0 2 2 32.03 6.21 2.7944 -1 2 0 32.03 1.91 2.7944 1 2 0 32.82 8.28 2.7287 -2 0 6 33.05 2.41 2.7104 -1 -2 2 33.05 1.96 2.7104 -1 2 2 33.34 6.52 2.6872 3 0 2 33.82 2.25 2.6507 1 2 2 33.82 1.83 2.6507 1 -2 2 34.13 1.16 2.6270 -3 -1 1 34.13 9.36 2.6270 -3 1 1 35.24 8.51 2.5466 3 -1 1 35.24 1.05 2.5466 3 1 1 35.68 7.53 2.5164 -3 -1 3 35.87 24.84 2.5032 0 2 4 36.77 2.79 2.4441 2 2 0 36.77 2.51 2.4441 -2 2 0 36.81 7.41 2.4418 -1 1 7 37.24 6.05 2.4148 2 0 6 37.33 2.99 2.4087 -2 -2 2 37.33 3.22 2.4087 -2 2 2 38.02 1.47 2.3665 0 0 8 38.70 2.94 2.3264 2 -2 2 38.70 2.73 2.3264 2 2 2 38.82 5.81 2.3198 3 1 3 39.21 6.10 2.2977 1 -1 7 39.62 2.30 2.2747 -3 -1 5 39.93 1.08 2.2576 -2 1 7 40.99 5.21 2.2021 -2 0 8 41.23 6.99 2.1896 -4 0 2 41.36 2.84 2.1831 4 0 0 41.93 9.98 2.1547 0 2 6 42.32 1.18 2.1359 -1 2 6 43.69 3.84 2.0718 3 2 0 43.69 3.76 2.0718 -3 2 0 43.73 5.51 2.0700 4 0 2 43.87 1.27 2.0636 -3 2 2 44.16 1.02 2.0506 1 -2 6 44.36 1.66 2.0423 3 1 5 44.87 1.15 2.0200 -4 -1 3 44.87 1.73 2.0200 -4 1 3 45.43 2.80 1.9963 -3 1 7 45.67 1.10 1.9864 3 -2 2 45.72 1.65 1.9846 -1 -1 9 45.90 3.42 1.9771 2 0 8 47.51 1.64 1.9139 -1 3 1 47.51 4.51 1.9137 -4 0 6 47.79 1.62 1.9032 1 -3 1 48.06 3.53 1.8932 0 0 10 48.31 1.40 1.8838 1 1 9 48.36 1.32 1.8822 4 -1 3 49.37 9.35 1.8458 0 2 8 50.00 5.16 1.8243 -2 0 10 51.36 1.78 1.7789 3 -1 7 52.89 2.66 1.7310 -1 -3 5 53.32 1.10 1.7180 -4 0 8 53.82 9.11 1.7035 -4 -2 4 53.82 8.83 1.7035 -4 2 4 54.06 2.75 1.6965 4 0 6 54.21 2.45 1.6921 1 3 5 54.31 1.98 1.6890 -3 0 10 54.97 1.03 1.6703 -5 -1 3 55.30 2.79 1.6611 -1 -1 11 55.31 3.55 1.6610 2 0 10 56.32 2.61 1.6334 -3 -3 1 57.08 2.49 1.6135 3 3 1 57.38 1.47 1.6058 -3 3 3 57.88 3.19 1.5932 0 2 10 57.90 6.96 1.5927 4 2 4 57.90 6.75 1.5927 4 -2 4 58.08 2.36 1.5881 1 1 11 58.17 1.26 1.5859 -1 -3 7 58.50 9.16 1.5776 0 0 12 59.59 6.66 1.5515 -2 2 10 59.59 7.05 1.5515 -2 -2 10 59.61 1.28 1.5510 3 -3 3 59.89 1.15 1.5443 1 3 7 61.78 1.25 1.5016 3 0 10 62.57 1.95 1.4846 -4 -2 8 62.57 1.80 1.4846 -4 2 8 63.03 25.14 1.4748 0 4 0 64.37 5.39 1.4473 2 2 10 64.37 5.11 1.4473 2 -2 10 68.81 2.62 1.3644 -4 0 12 69.95 1.29 1.3448 4 2 8 69.95 1.19 1.3448 4 -2 8 70.17 1.12 1.3412 -2 0 14 71.75 1.12 1.3155 3 4 0 71.75 1.11 1.3155 -3 4 0 72.91 1.00 1.2974 -2 -4 6 72.91 1.10 1.2974 -2 4 6 77.68 2.70 1.2292 0 2 14 79.36 1.56 1.2074 4 0 12 80.66 1.06 1.1912 -3 -1 15 89.18 2.67 1.0982 0 2 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.