Chloritoid Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R050334 Koch-Muller M, Abs-Wurmbach I, Langer K, Shaw C, Wirth R, Gottschalk M European Journal of Mineralogy 12 (2000) 293-314 Synthetic and natural Fe-Mg chloritoid: structural, spectroscopic and thermodynamic studies Sample: RO2 CELL PARAMETERS: 9.4820 5.4824 18.1580 90.000 101.770 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Al 0.25000 0.25000 0.00000 0.985 0.600 Fe 0.25000 0.25000 0.00000 0.015 0.700 Al 0.00000 0.42610 0.25000 1.000 0.600 Fe 0.08500 0.74010 0.00340 0.430 0.700 Mg 0.08500 0.74010 0.00340 0.560 0.800 Al 0.25330 0.65240 0.24850 1.000 0.600 Si 0.46690 0.40360 0.16020 1.000 0.500 OH 0.11460 0.39870 0.05400 1.000 1.000 OH 0.26160 0.93460 0.04610 1.000 1.000 O 0.43210 0.41350 0.06810 1.000 1.000 O 0.39660 0.16890 0.19630 1.000 1.000 O 0.39700 0.63820 0.19650 1.000 1.000 O 0.14180 0.89100 0.19150 1.000 1.000 O 0.14810 0.41450 0.19900 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 14.42292273 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.95 14.10 8.8881 0 0 2 18.80 4.39 4.7206 1 1 0 18.94 2.38 4.6846 -1 1 1 19.12 2.83 4.6413 2 0 0 19.96 3.62 4.4494 1 1 1 19.98 100.00 4.4441 0 0 4 20.37 1.72 4.3606 -1 1 2 24.75 2.28 3.5973 -2 0 4 25.31 3.92 3.5185 1 1 3 26.07 8.12 3.4175 -1 1 4 28.99 12.74 3.0802 1 1 4 29.85 6.86 2.9930 -1 1 5 30.16 7.46 2.9627 0 0 6 30.56 6.97 2.9256 2 0 4 32.36 6.74 2.7663 -2 0 6 32.67 1.11 2.7412 0 2 0 32.72 1.91 2.7373 -3 1 1 32.98 3.01 2.7162 -3 1 2 33.06 2.85 2.7092 0 2 1 33.25 2.55 2.6947 3 1 0 34.01 6.96 2.6357 -3 1 3 34.02 3.98 2.6355 -1 1 6 34.23 6.91 2.6195 0 2 2 34.54 5.65 2.5967 3 1 1 35.77 9.16 2.5103 -3 1 4 36.10 12.10 2.4879 0 2 3 36.52 10.75 2.4603 3 1 2 37.48 3.03 2.3998 1 1 6 37.93 3.54 2.3721 -2 2 1 38.02 6.00 2.3665 -4 0 2 38.15 12.55 2.3587 -3 1 5 38.43 1.55 2.3423 -2 2 2 38.59 10.54 2.3331 0 2 4 39.01 10.09 2.3087 2 2 1 39.10 14.32 2.3036 3 1 3 39.27 1.03 2.2941 2 0 6 39.99 4.63 2.2544 -4 0 4 40.55 3.09 2.2247 2 2 2 41.41 1.30 2.1803 -2 2 4 42.12 2.38 2.1455 1 1 7 42.21 1.03 2.1412 4 0 2 42.68 9.17 2.1185 2 2 3 43.78 3.05 2.0677 -2 2 5 44.41 4.61 2.0401 -4 0 6 44.46 5.04 2.0376 -3 1 7 45.06 5.59 2.0121 0 2 6 45.72 4.21 1.9845 3 1 5 46.97 1.86 1.9346 1 1 8 48.23 4.29 1.8867 -3 1 8 48.45 6.01 1.8786 2 2 5 48.89 4.79 1.8629 0 2 7 49.61 3.68 1.8376 3 1 6 50.76 5.12 1.7987 -4 0 8 51.98 1.22 1.7593 2 2 6 52.34 6.94 1.7479 -3 1 9 53.05 6.23 1.7261 0 2 8 53.82 6.97 1.7032 3 1 7 54.14 1.18 1.6941 -4 2 5 55.37 1.79 1.6594 -5 1 6 55.86 6.70 1.6458 2 2 7 56.57 2.06 1.6269 -1 3 5 57.67 1.71 1.5985 -2 2 9 58.33 10.19 1.5819 -3 3 1 58.42 4.94 1.5796 -6 0 2 58.56 1.64 1.5762 1 3 5 58.62 1.99 1.5748 -4 0 10 58.73 1.23 1.5721 -4 2 7 59.09 2.64 1.5635 -6 0 4 59.17 5.82 1.5615 -3 3 3 59.51 4.75 1.5533 3 3 1 59.77 3.05 1.5471 6 0 0 60.22 1.06 1.5367 5 1 4 61.44 4.45 1.5092 -3 1 11 62.08 1.06 1.4952 4 2 5 62.25 3.87 1.4915 0 2 10 62.72 1.92 1.4814 0 0 12 63.11 3.77 1.4731 3 1 9 63.61 1.76 1.4628 4 0 8 64.59 1.77 1.4429 2 2 9 66.19 1.81 1.4119 -6 0 8 66.59 3.65 1.4044 -3 3 7 66.66 4.71 1.4030 -2 2 11 67.55 2.29 1.3866 3 3 5 67.75 1.65 1.3831 -4 0 12 68.12 1.53 1.3765 6 0 4 68.64 6.67 1.3674 -6 2 3 68.68 3.72 1.3665 0 4 1 68.96 6.10 1.3618 -6 2 1 69.17 2.92 1.3581 -6 2 4 69.38 4.87 1.3546 0 4 2 69.81 2.43 1.3473 6 2 0 72.53 1.04 1.3032 0 2 12 73.41 3.85 1.2899 4 0 10 73.49 1.03 1.2886 3 1 11 74.52 1.83 1.2733 2 2 11 75.79 1.33 1.2552 -6 2 8 76.86 4.36 1.2403 -2 2 13 77.42 1.13 1.2327 -5 3 7 77.61 1.12 1.2301 6 2 4 81.64 1.12 1.1793 -6 2 10 82.73 1.49 1.1665 0 4 8 87.88 1.31 1.1110 0 0 16 89.13 1.18 1.0986 -6 2 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.