Vesuvianite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060532 Fitzgerald S, Rheingold A L, Leavens P B American Mineralogist 71 (1986) 1011-1014 Crystal structure of Cu-bearing vesuvianite CELL PARAMETERS: 15.5220 15.5220 11.8140 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 8.260247007 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.06 40.66 10.9757 1 1 0 11.40 1.48 7.7610 2 0 0 14.80 1.21 5.9850 2 1 1 15.00 12.36 5.9070 0 0 2 16.15 1.57 5.4879 2 2 0 17.05 16.11 5.2015 1 1 2 18.07 4.30 4.9085 3 1 0 18.88 5.66 4.7004 2 0 2 19.73 2.12 4.4987 2 1 2 21.97 5.24 4.0448 3 2 1 22.11 12.98 4.0205 2 2 2 22.92 3.22 3.8805 4 0 0 23.30 1.83 3.8171 1 0 3 24.33 1.02 3.6586 3 3 0 24.82 2.41 3.5869 4 1 1 25.67 14.58 3.4708 4 2 0 26.01 1.15 3.4252 2 1 3 27.50 9.64 3.2433 4 0 2 28.11 1.17 3.1747 4 1 2 29.07 5.63 3.0716 3 1 3 29.34 2.64 3.0441 5 1 0 29.76 8.14 3.0025 4 3 1 29.86 5.68 2.9925 4 2 2 30.26 58.60 2.9535 0 0 4 30.32 1.07 2.9478 5 1 1 30.77 7.48 2.9057 3 2 3 31.36 9.47 2.8520 1 1 4 31.96 1.32 2.8002 5 2 1 32.58 100.00 2.7480 4 3 2 32.63 32.91 2.7439 4 4 0 33.11 4.11 2.7059 5 1 2 33.67 5.98 2.6620 5 3 0 34.44 2.70 2.6038 4 2 3 34.49 33.12 2.6008 2 2 4 34.63 67.53 2.5904 5 2 2 35.47 4.73 2.5307 3 1 4 36.62 50.23 2.4542 6 2 0 36.87 7.65 2.4380 5 0 3 36.91 1.85 2.4354 3 2 4 37.34 1.25 2.4084 5 1 3 37.89 3.67 2.3747 5 4 1 37.97 6.05 2.3697 6 0 2 38.30 8.79 2.3502 4 0 4 38.43 4.11 2.3426 6 1 2 38.54 1.39 2.3359 1 0 5 38.71 4.09 2.3259 5 2 3 38.75 7.83 2.3237 4 1 4 39.20 6.85 2.2981 3 3 4 39.69 3.81 2.2707 6 3 1 40.09 1.23 2.2493 4 2 4 40.32 3.18 2.2368 2 1 5 40.92 4.21 2.2054 5 3 3 41.12 8.95 2.1951 7 1 0 41.43 5.10 2.1794 7 0 1 41.86 5.37 2.1582 7 1 1 42.04 1.43 2.1493 3 0 5 42.20 1.65 2.1415 6 1 3 42.23 2.64 2.1398 4 3 4 42.46 14.23 2.1290 3 1 5 42.70 10.77 2.1177 6 4 1 43.11 1.37 2.0982 7 2 1 43.45 7.42 2.0829 6 2 3 43.86 1.12 2.0644 5 4 3 43.89 1.85 2.0628 5 2 4 44.01 3.82 2.0577 7 1 2 44.01 2.18 2.0577 5 5 2 44.45 10.21 2.0381 7 3 0 44.81 4.46 2.0224 6 4 2 45.14 5.45 2.0085 7 3 1 45.46 8.05 1.9950 6 3 3 45.89 2.09 1.9774 5 3 4 46.33 5.25 1.9599 6 5 1 47.06 1.95 1.9309 6 1 4 47.17 2.86 1.9267 7 3 2 47.42 4.49 1.9174 7 1 3 47.65 5.24 1.9085 2 0 6 47.87 1.80 1.9002 7 4 1 48.03 2.44 1.8943 2 1 6 48.21 3.34 1.8876 6 2 4 48.32 1.09 1.8836 6 5 2 48.35 6.73 1.8823 8 2 0 48.41 4.00 1.8802 5 0 5 48.41 2.45 1.8802 4 3 5 48.79 3.39 1.8665 5 1 5 50.92 1.53 1.7935 8 2 2 51.90 13.19 1.7618 7 1 4 51.90 3.40 1.7618 5 5 4 52.36 1.04 1.7474 6 6 2 53.45 5.33 1.7141 9 1 0 53.86 1.67 1.7022 6 2 5 54.71 1.28 1.6778 1 0 7 54.72 13.78 1.6775 7 3 4 55.16 3.58 1.6650 8 4 2 55.24 24.21 1.6628 4 3 6 55.85 1.20 1.6462 9 1 2 56.47 1.27 1.6296 8 5 1 56.61 23.45 1.6259 5 2 6 56.77 7.92 1.6216 8 0 4 56.81 1.73 1.6207 9 3 1 56.87 31.49 1.6191 9 2 2 58.11 1.01 1.5874 8 2 4 58.29 1.44 1.5830 5 3 6 58.90 7.30 1.5680 7 7 0 58.95 1.25 1.5668 6 0 6 59.28 9.70 1.5589 6 1 6 59.43 8.89 1.5552 6 6 4 59.73 1.37 1.5481 7 6 3 59.94 1.42 1.5433 7 3 5 60.09 4.69 1.5398 7 5 4 60.26 1.52 1.5358 6 2 6 60.45 1.69 1.5315 10 1 1 60.86 6.56 1.5221 10 2 0 61.51 6.21 1.5076 9 5 0 61.87 2.83 1.4996 6 3 6 62.03 7.72 1.4962 8 4 4 62.12 3.12 1.4943 10 1 2 62.94 4.92 1.4768 0 0 8 63.07 1.02 1.4739 10 2 2 63.57 1.19 1.4636 1 1 8 63.62 1.65 1.4626 7 6 4 64.10 1.52 1.4528 6 4 6 64.84 1.58 1.4379 10 1 3 65.78 1.85 1.4197 10 2 3 67.65 9.67 1.3849 7 7 4 68.26 1.52 1.3740 8 6 4 68.38 2.47 1.3720 8 8 0 68.54 2.38 1.3691 8 7 3 68.98 2.76 1.3614 11 3 0 69.56 1.23 1.3515 10 5 2 69.56 1.07 1.3515 11 2 2 70.07 9.52 1.3428 9 5 4 70.37 1.21 1.3380 7 1 7 70.79 1.40 1.3310 10 6 0 70.93 1.76 1.3287 5 1 8 72.72 5.10 1.3004 4 4 8 73.05 1.20 1.2952 10 4 4 73.14 7.13 1.2939 11 4 2 74.09 8.20 1.2796 9 2 6 74.82 4.16 1.2690 11 1 4 75.07 5.25 1.2653 6 2 8 75.27 1.14 1.2626 8 5 6 75.49 2.20 1.2594 12 1 2 75.69 1.02 1.2566 8 2 7 77.84 1.49 1.2271 12 4 0 78.34 3.32 1.2206 12 4 1 79.23 1.24 1.2090 4 3 9 82.40 1.47 1.1703 12 5 2 85.16 1.50 1.1394 10 1 7 86.30 1.31 1.1272 9 9 4 87.11 2.41 1.1188 9 1 8 88.11 1.81 1.1087 14 0 0 88.56 2.51 1.1042 11 7 4 88.56 2.01 1.1042 13 1 4 88.57 4.60 1.1041 4 3 10 89.00 4.69 1.0999 11 4 6 89.24 1.06 1.0976 14 2 0 89.37 1.18 1.0963 9 3 8 89.70 3.84 1.0931 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.