Vesuvianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050035 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: 15.5623 15.5623 11.8034 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: 8.383935269 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.03 6.54 11.0042 1 1 0 9.40 2.59 9.4044 1 0 1 15.01 10.88 5.9017 0 0 2 16.11 1.89 5.5021 2 2 0 17.05 1.96 5.2009 1 1 2 18.87 5.97 4.7022 2 0 2 21.93 2.17 4.0537 3 2 1 22.09 12.10 4.0244 2 2 2 22.86 2.40 3.8906 4 0 0 25.57 2.45 3.4839 3 2 2 25.60 11.69 3.4798 4 2 0 27.46 8.86 3.2483 4 0 2 28.06 1.10 3.1797 4 1 2 29.06 5.63 3.0731 3 1 3 29.26 11.61 3.0520 5 1 0 29.68 8.51 3.0096 4 3 1 29.81 5.94 2.9976 4 2 2 30.29 53.52 2.9509 0 0 4 30.75 5.16 2.9077 3 2 3 31.39 5.01 2.8502 1 1 4 32.52 100.00 2.7531 4 3 2 32.55 27.32 2.7511 4 4 0 33.58 3.42 2.6689 5 3 0 34.41 2.31 2.6066 4 2 3 34.49 31.28 2.6005 2 2 4 34.56 56.52 2.5954 5 2 2 35.47 5.84 2.5308 3 1 4 35.92 1.68 2.5004 6 1 1 36.52 46.28 2.4606 6 2 0 36.82 9.20 2.4410 5 0 3 36.90 1.87 2.4360 3 2 4 37.29 1.41 2.4115 5 1 3 37.79 2.03 2.3805 5 4 1 37.89 5.64 2.3745 6 0 2 38.28 6.54 2.3511 4 0 4 38.35 2.34 2.3473 6 1 2 38.57 2.73 2.3340 1 0 5 38.66 3.76 2.3291 5 2 3 38.73 7.44 2.3247 4 1 4 39.18 6.64 2.2992 3 3 4 39.59 3.98 2.2763 6 3 1 40.34 3.26 2.2356 2 1 5 40.86 4.32 2.2087 5 3 3 41.01 8.61 2.2008 7 1 0 41.32 4.04 2.1848 7 0 1 41.75 5.84 2.1636 7 1 1 42.05 1.82 2.1487 3 0 5 42.13 2.09 2.1448 6 1 3 42.20 2.43 2.1414 4 3 4 42.47 13.21 2.1285 3 1 5 42.59 9.97 2.1229 6 4 1 43.37 7.12 2.0862 6 2 3 43.78 3.41 2.0677 5 4 3 43.85 1.70 2.0647 5 2 4 43.91 3.60 2.0621 7 1 2 44.33 7.88 2.0434 7 3 0 44.71 4.53 2.0268 6 4 2 45.02 5.27 2.0135 7 3 1 45.38 9.92 1.9984 6 3 3 45.84 1.34 1.9794 5 3 4 46.20 5.72 1.9647 6 5 1 47.01 1.76 1.9330 6 1 4 47.06 2.24 1.9310 7 3 2 47.33 5.04 1.9208 7 1 3 47.68 4.91 1.9072 2 0 6 47.74 1.95 1.9050 7 4 1 48.06 1.86 1.8931 2 1 6 48.15 2.96 1.8898 6 2 4 48.22 5.85 1.8872 8 2 0 48.39 2.46 1.8809 5 0 5 48.39 1.94 1.8809 4 3 5 48.77 2.88 1.8673 5 1 5 50.79 1.49 1.7975 8 2 2 51.82 14.12 1.7642 7 1 4 51.82 1.40 1.7642 5 5 4 52.23 1.09 1.7514 6 6 2 53.31 3.32 1.7186 9 1 0 53.82 1.53 1.7035 6 2 5 54.63 11.13 1.6799 7 3 4 55.02 3.49 1.6689 8 4 2 55.24 23.07 1.6629 4 3 6 56.60 19.78 1.6262 5 2 6 56.65 1.66 1.6248 9 3 1 56.68 8.41 1.6241 8 0 4 56.72 27.34 1.6229 9 2 2 58.73 6.74 1.5720 7 7 0 58.92 1.09 1.5674 6 0 6 59.25 7.92 1.5595 6 1 6 59.33 8.81 1.5577 6 6 4 59.60 1.03 1.5512 7 6 3 59.86 1.30 1.5450 7 3 5 59.98 3.60 1.5423 7 5 4 60.23 1.70 1.5365 6 2 6 60.28 1.76 1.5354 10 1 1 60.69 5.65 1.5260 10 2 0 61.33 3.67 1.5115 9 5 0 61.84 2.37 1.5004 6 3 6 61.91 6.48 1.4988 8 4 4 61.95 2.48 1.4978 10 1 2 62.84 1.28 1.4789 10 3 1 63.00 4.60 1.4754 0 0 8 63.49 1.56 1.4652 7 6 4 64.05 1.29 1.4538 6 4 6 65.62 1.86 1.4227 10 2 3 67.51 8.47 1.3874 7 7 4 68.12 1.48 1.3765 8 6 4 68.17 1.94 1.3755 8 8 0 68.37 1.97 1.3721 8 7 3 68.78 2.86 1.3649 11 3 0 69.37 1.24 1.3548 11 2 2 69.92 11.06 1.3453 9 5 4 70.33 1.33 1.3385 7 1 7 70.58 1.19 1.3345 10 6 0 70.95 2.44 1.3283 5 1 8 72.73 4.74 1.3002 4 4 8 72.89 1.03 1.2977 10 4 4 72.93 6.10 1.2971 11 4 2 74.00 6.97 1.2810 9 2 6 74.65 2.88 1.2714 11 1 4 75.07 5.19 1.2654 6 2 8 75.16 1.15 1.2640 8 5 6 75.27 2.14 1.2625 12 1 2 77.60 1.09 1.2303 12 4 0 78.10 3.14 1.2237 12 4 1 79.27 1.38 1.2086 4 3 9 80.03 1.23 1.1990 10 5 5 82.16 1.15 1.1732 12 5 2 85.05 1.44 1.1405 10 1 7 87.05 1.37 1.1195 9 1 8 87.82 1.33 1.1116 14 0 0 88.33 2.07 1.1065 13 1 4 88.33 2.10 1.1065 11 7 4 88.62 4.13 1.1036 4 3 10 88.83 3.96 1.1016 11 4 6 89.30 1.18 1.0970 9 3 8 89.74 3.13 1.0927 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.