Vesuvianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060170 Fitzgerald S, Rheingold A L, Leavens P B American Mineralogist 71 (1986) 1011-1014 Crystal structure of Cu-bearing vesuvianite CELL PARAMETERS: 15.5342 15.5342 11.8157 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/nnc ATOM X Y Z OCCUPANCY ISO(B) Si -0.25000 0.25000 0.00000 0.755 0.658 Al -0.25000 0.25000 0.00000 0.245 0.658 Si -0.04040 0.18100 0.37130 1.000 0.553 Si -0.08320 -0.15090 0.36470 1.000 0.658 Ca -0.25000 0.25000 0.25000 1.000 0.684 Ca -0.18900 0.04410 0.37930 1.000 0.632 Ca 0.10120 0.31970 0.38890 1.000 0.921 Ca 0.25000 0.25000 0.64520 0.140 0.711 Mn 0.25000 0.25000 0.64520 0.340 0.711 Cu 0.25000 0.25000 0.55880 0.355 0.869 Fe 0.25000 0.25000 0.55880 0.145 0.869 Al -0.11270 0.12140 0.12660 0.795 0.579 Mg -0.11270 0.12140 0.12660 0.070 0.579 Zn -0.11270 0.12140 0.12660 0.121 0.579 Al 0.00000 0.50000 0.50000 1.000 0.579 O -0.22000 0.17270 0.08580 1.000 0.737 O -0.11680 0.15980 0.27910 1.000 0.816 O -0.04890 0.22190 0.07550 1.000 0.658 O -0.06150 0.10620 0.47020 1.000 0.632 O -0.17040 0.01460 0.17850 1.000 0.895 O 0.11880 0.22840 0.55820 1.000 1.211 O 0.05640 0.17380 0.32220 1.000 0.895 O 0.06030 0.40940 0.56700 1.000 0.763 O 0.14480 -0.14480 0.25000 0.500 0.869 OH 0.25000 0.25000 0.36350 0.250 0.763 F 0.25000 0.25000 0.36350 0.533 0.763 OH -0.00390 0.06190 0.13630 1.000 0.632 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 8.248112129 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.05 40.65 10.9843 1 1 0 11.39 1.48 7.7671 2 0 0 14.79 1.21 5.9887 2 1 1 15.00 12.34 5.9078 0 0 2 16.14 1.57 5.4922 2 2 0 17.04 16.09 5.2030 1 1 2 18.06 4.30 4.9123 3 1 0 18.87 5.65 4.7022 2 0 2 19.73 2.12 4.5005 2 1 2 21.96 5.24 4.0477 3 2 1 22.10 12.97 4.0225 2 2 2 22.90 3.22 3.8835 4 0 0 23.30 1.83 3.8178 1 0 3 24.31 1.02 3.6614 3 3 0 24.80 2.41 3.5895 4 1 1 25.65 14.58 3.4736 4 2 0 26.01 1.15 3.4262 2 1 3 27.48 9.64 3.2452 4 0 2 28.09 1.17 3.1766 4 1 2 29.06 5.62 3.0729 3 1 3 29.32 2.64 3.0465 5 1 0 29.73 8.14 3.0047 4 3 1 29.84 5.68 2.9943 4 2 2 30.26 58.51 2.9539 0 0 4 30.30 1.06 2.9500 5 1 1 30.76 7.47 2.9070 3 2 3 31.36 9.46 2.8526 1 1 4 31.94 1.32 2.8023 5 2 1 32.56 100.00 2.7498 4 3 2 32.61 32.92 2.7461 4 4 0 33.08 4.11 2.7077 5 1 2 33.64 5.99 2.6641 5 3 0 34.43 2.70 2.6051 4 2 3 34.48 33.08 2.6015 2 2 4 34.60 67.53 2.5921 5 2 2 35.46 4.73 2.5315 3 1 4 36.59 50.26 2.4562 6 2 0 36.85 7.65 2.4393 5 0 3 36.89 1.85 2.4363 3 2 4 37.32 1.25 2.4097 5 1 3 37.86 3.67 2.3765 5 4 1 37.94 6.06 2.3713 6 0 2 38.28 8.79 2.3511 4 0 4 38.40 4.11 2.3442 6 1 2 38.54 1.38 2.3363 1 0 5 38.69 4.09 2.3272 5 2 3 38.74 7.82 2.3246 4 1 4 39.18 6.85 2.2990 3 3 4 39.66 3.81 2.2725 6 3 1 40.07 1.23 2.2503 4 2 4 40.31 3.18 2.2372 2 1 5 40.90 4.21 2.2067 5 3 3 41.09 8.96 2.1969 7 1 0 41.40 5.10 2.1810 7 0 1 41.82 5.38 2.1599 7 1 1 42.03 1.43 2.1498 3 0 5 42.17 1.65 2.1428 6 1 3 42.21 2.64 2.1408 4 3 4 42.45 14.22 2.1295 3 1 5 42.66 10.78 2.1193 6 4 1 43.08 1.37 2.0998 7 2 1 43.42 7.42 2.0841 6 2 3 43.83 1.12 2.0656 5 4 3 43.87 1.85 2.0638 5 2 4 43.97 3.82 2.0591 7 1 2 43.97 2.18 2.0591 5 5 2 44.41 10.22 2.0397 7 3 0 44.78 4.46 2.0239 6 4 2 45.11 5.46 2.0100 7 3 1 45.44 8.05 1.9962 6 3 3 45.87 2.09 1.9784 5 3 4 46.29 5.26 1.9614 6 5 1 47.04 1.95 1.9319 6 1 4 47.14 2.86 1.9281 7 3 2 47.38 4.49 1.9186 7 1 3 47.64 5.24 1.9089 2 0 6 47.83 1.80 1.9017 7 4 1 48.02 2.44 1.8946 2 1 6 48.18 3.34 1.8886 6 2 4 48.28 1.09 1.8850 6 5 2 48.31 6.74 1.8838 8 2 0 48.39 4.00 1.8809 5 0 5 48.39 2.45 1.8809 4 3 5 48.77 3.39 1.8672 5 1 5 50.88 1.53 1.7948 8 2 2 51.87 13.19 1.7628 7 1 4 51.87 3.40 1.7628 5 5 4 52.32 1.04 1.7487 6 6 2 53.41 5.34 1.7155 9 1 0 53.83 1.67 1.7029 6 2 5 54.68 13.79 1.6785 7 3 4 54.70 1.28 1.6781 1 0 7 55.12 3.58 1.6663 8 4 2 55.22 24.20 1.6633 4 3 6 55.80 1.20 1.6474 9 1 2 56.42 1.27 1.6309 8 5 1 56.59 23.44 1.6264 5 2 6 56.73 7.92 1.6226 8 0 4 56.76 1.73 1.6219 9 3 1 56.82 31.52 1.6203 9 2 2 58.07 1.01 1.5883 8 2 4 58.26 1.44 1.5836 5 3 6 58.85 7.31 1.5692 7 7 0 58.92 1.25 1.5674 6 0 6 59.25 9.70 1.5595 6 1 6 59.39 8.90 1.5561 6 6 4 59.69 1.37 1.5491 7 6 3 59.90 1.42 1.5441 7 3 5 60.05 4.69 1.5407 7 5 4 60.23 1.52 1.5364 6 2 6 60.40 1.69 1.5327 10 1 1 60.81 6.57 1.5233 10 2 0 61.45 6.21 1.5088 9 5 0 61.85 2.83 1.5002 6 3 6 61.98 7.72 1.4972 8 4 4 62.07 3.12 1.4954 10 1 2 62.93 4.91 1.4770 0 0 8 63.02 1.02 1.4750 10 2 2 63.56 1.19 1.4638 1 1 8 63.57 1.66 1.4636 7 6 4 64.06 1.52 1.4535 6 4 6 64.79 1.59 1.4389 10 1 3 65.73 1.86 1.4207 10 2 3 67.60 9.68 1.3858 7 7 4 68.21 1.52 1.3749 8 6 4 68.31 2.47 1.3730 8 8 0 68.48 2.38 1.3701 8 7 3 68.92 2.76 1.3624 11 3 0 69.50 1.24 1.3525 10 5 2 69.50 1.07 1.3525 11 2 2 70.02 9.52 1.3437 9 5 4 70.33 1.20 1.3385 7 1 7 70.73 1.40 1.3320 10 6 0 70.91 1.75 1.3290 5 1 8 72.69 5.10 1.3008 4 4 8 73.00 1.20 1.2961 10 4 4 73.07 7.14 1.2949 11 4 2 74.05 8.20 1.2803 9 2 6 74.76 4.17 1.2698 11 1 4 75.04 5.25 1.2657 6 2 8 75.22 1.14 1.2632 8 5 6 75.42 2.20 1.2603 12 1 2 75.65 1.02 1.2571 8 2 7 77.77 1.49 1.2281 12 4 0 78.27 3.32 1.2215 12 4 1 79.21 1.24 1.2093 4 3 9 82.33 1.47 1.1712 12 5 2 85.11 1.50 1.1400 10 1 7 86.23 1.31 1.1280 9 9 4 87.07 2.41 1.1193 9 1 8 88.02 1.81 1.1096 14 0 0 88.49 2.51 1.1049 11 7 4 88.49 2.01 1.1049 13 1 4 88.54 4.59 1.1044 4 3 10 88.93 4.69 1.1006 11 4 6 89.15 1.06 1.0984 14 2 0 89.32 1.18 1.0967 9 3 8 89.67 3.84 1.0934 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.