Vesuvianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050056 Ohkawa M, Yoshiasa A, Takeno S American Mineralogist 77 (1992) 945-953 Crystal chemistry of vesuvianite: Site preferences of square-pyramidal coordinated sites sample #1 from Sauland CELL PARAMETERS: 15.5331 15.5331 11.8147 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/nnc ATOM X Y Z OCCUPANCY ISO(B) Ca 0.75000 0.25000 0.25000 1.000 1.300 Ca -0.18910 0.04430 0.37950 1.000 1.300 Ca -0.10150 -0.18020 0.88820 1.000 1.300 Ca 0.75000 0.75000 0.14280 0.500 1.300 Cu 0.75000 0.75000 0.05430 0.260 0.700 Mg 0.75000 0.75000 0.05430 0.240 0.800 Mg -0.11240 0.12110 0.12650 0.140 0.800 Al -0.11240 0.12110 0.12650 0.860 0.600 Al 0.00000 0.00000 0.00000 1.000 0.600 Si 0.75000 0.25000 0.00000 1.000 0.500 Si -0.18100 0.04060 0.87090 1.000 0.500 Si -0.08310 -0.15080 0.36480 1.000 0.500 O -0.21890 0.17260 0.08580 1.000 1.000 O -0.11680 0.15930 0.27840 1.000 1.000 O -0.04890 0.22150 0.07670 1.000 1.000 O -0.06190 0.10650 0.47070 1.000 1.000 O -0.17010 0.01530 0.17800 1.000 1.000 O -0.11890 -0.27160 0.05860 1.000 1.000 O 0.05610 0.17330 0.32120 1.000 1.000 O -0.06060 -0.09080 0.06630 1.000 1.000 O -0.14470 -0.14470 0.25000 1.000 1.000 OH 0.75000 0.75000 0.86760 0.420 1.000 F 0.75000 0.75000 0.86760 0.580 1.000 OH -0.00460 0.06250 0.13620 0.470 1.000 F -0.00460 0.06250 0.13620 0.530 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 8.398443202 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.05 6.54 10.9836 1 1 0 9.40 2.60 9.4036 1 0 1 15.00 10.95 5.9074 0 0 2 16.14 1.89 5.4918 2 2 0 17.04 1.97 5.2026 1 1 2 18.87 5.99 4.7018 2 0 2 21.96 2.17 4.0474 3 2 1 22.10 12.13 4.0222 2 2 2 22.90 2.39 3.8833 4 0 0 25.59 2.45 3.4808 3 2 2 25.65 11.67 3.4733 4 2 0 27.49 8.86 3.2449 4 0 2 28.09 1.11 3.1764 4 1 2 29.06 5.65 3.0726 3 1 3 29.32 11.59 3.0463 5 1 0 29.74 8.50 3.0045 4 3 1 29.84 5.95 2.9941 4 2 2 30.26 53.88 2.9537 0 0 4 30.76 5.17 2.9067 3 2 3 31.36 5.04 2.8523 1 1 4 32.57 100.00 2.7496 4 3 2 32.61 27.27 2.7459 4 4 0 33.64 3.41 2.6639 5 3 0 34.43 2.32 2.6049 4 2 3 34.48 31.43 2.6013 2 2 4 34.61 56.52 2.5919 5 2 2 35.46 5.86 2.5313 3 1 4 35.98 1.68 2.4960 6 1 1 36.59 46.19 2.4560 6 2 0 36.85 9.21 2.4391 5 0 3 36.90 1.88 2.4361 3 2 4 37.32 1.41 2.4096 5 1 3 37.86 2.03 2.3763 5 4 1 37.95 5.63 2.3711 6 0 2 38.29 6.56 2.3509 4 0 4 38.40 2.35 2.3440 6 1 2 38.54 2.75 2.3361 1 0 5 38.69 3.76 2.3270 5 2 3 38.74 7.47 2.3244 4 1 4 39.19 6.67 2.2988 3 3 4 39.66 3.97 2.2723 6 3 1 40.32 3.29 2.2371 2 1 5 40.90 4.32 2.2065 5 3 3 41.09 8.58 2.1967 7 1 0 41.40 4.03 2.1809 7 0 1 41.83 5.83 2.1597 7 1 1 42.03 1.83 2.1497 3 0 5 42.18 2.09 2.1426 6 1 3 42.22 2.43 2.1406 4 3 4 42.45 13.28 2.1294 3 1 5 42.67 9.94 2.1191 6 4 1 43.42 7.12 2.0840 6 2 3 43.83 3.41 2.0655 5 4 3 43.87 1.70 2.0636 5 2 4 43.98 3.59 2.0590 7 1 2 44.42 7.85 2.0396 7 3 0 44.78 4.52 2.0237 6 4 2 45.11 5.25 2.0099 7 3 1 45.44 9.91 1.9961 6 3 3 45.87 1.34 1.9782 5 3 4 46.29 5.70 1.9612 6 5 1 47.04 1.76 1.9318 6 1 4 47.14 2.23 1.9279 7 3 2 47.39 5.04 1.9184 7 1 3 47.64 4.94 1.9087 2 0 6 47.84 1.94 1.9015 7 4 1 48.02 1.88 1.8945 2 1 6 48.19 2.96 1.8884 6 2 4 48.32 5.82 1.8837 8 2 0 48.40 2.47 1.8807 5 0 5 48.40 1.94 1.8807 4 3 5 48.77 2.89 1.8671 5 1 5 50.88 1.48 1.7946 8 2 2 51.87 14.13 1.7627 7 1 4 51.87 1.41 1.7627 5 5 4 52.32 1.08 1.7486 6 6 2 53.41 3.31 1.7153 9 1 0 53.84 1.53 1.7028 6 2 5 54.69 11.13 1.6783 7 3 4 55.12 3.48 1.6661 8 4 2 55.23 23.17 1.6632 4 3 6 56.59 19.87 1.6263 5 2 6 56.74 8.41 1.6225 8 0 4 56.76 1.65 1.6218 9 3 1 56.83 27.26 1.6202 9 2 2 58.85 6.72 1.5691 7 7 0 58.93 1.09 1.5673 6 0 6 59.26 7.95 1.5594 6 1 6 59.40 8.80 1.5560 6 6 4 59.69 1.03 1.5490 7 6 3 59.91 1.30 1.5440 7 3 5 60.05 3.59 1.5406 7 5 4 60.24 1.71 1.5363 6 2 6 60.40 1.75 1.5325 10 1 1 60.81 5.62 1.5231 10 2 0 61.46 3.66 1.5087 9 5 0 61.85 2.38 1.5001 6 3 6 61.99 6.48 1.4971 8 4 4 62.07 2.48 1.4953 10 1 2 62.93 4.63 1.4768 0 0 8 62.97 1.28 1.4761 10 3 1 63.58 1.56 1.4635 7 6 4 64.07 1.30 1.4534 6 4 6 65.73 1.85 1.4206 10 2 3 67.61 8.45 1.3857 7 7 4 68.22 1.48 1.3748 8 6 4 68.32 1.93 1.3729 8 8 0 68.49 1.96 1.3700 8 7 3 68.93 2.85 1.3623 11 3 0 69.50 1.23 1.3524 11 2 2 70.03 11.05 1.3436 9 5 4 70.34 1.33 1.3384 7 1 7 70.73 1.18 1.3320 10 6 0 70.92 2.46 1.3289 5 1 8 72.70 4.77 1.3007 4 4 8 73.00 1.02 1.2960 10 4 4 73.08 6.08 1.2948 11 4 2 74.06 6.98 1.2802 9 2 6 74.77 2.87 1.2697 11 1 4 75.05 5.21 1.2656 6 2 8 75.23 1.15 1.2631 8 5 6 75.43 2.13 1.2603 12 1 2 77.77 1.09 1.2280 12 4 0 78.27 3.13 1.2214 12 4 1 79.22 1.39 1.2092 4 3 9 80.14 1.23 1.1976 10 5 5 82.34 1.14 1.1711 12 5 2 85.11 1.44 1.1399 10 1 7 87.07 1.38 1.1192 9 1 8 88.03 1.33 1.1095 14 0 0 88.50 2.06 1.1048 13 1 4 88.50 2.10 1.1048 11 7 4 88.55 4.16 1.1043 4 3 10 88.94 3.96 1.1005 11 4 6 89.33 1.19 1.0966 9 3 8 89.68 3.14 1.0933 5 2 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.