Epidote Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100129 Giuli G, Bonazzi P, Menchetti S American Mineralogist 84 (1999) 933-936 Al-Fe disorder in synthetic epidotes: A single-crystal X-ray diffraction study Sample: CC11c _database_code_amcsd 0002248 CELL PARAMETERS: 8.9175 5.6541 10.1900 90.000 115.335 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.75740 0.75000 0.15170 1.000 0.773 Ca 0.60470 0.75000 0.42410 1.000 0.952 Si 0.33830 0.75000 0.04670 1.000 0.442 Si 0.68320 0.25000 0.27420 1.000 0.500 Si 0.18340 0.75000 0.31830 1.000 0.369 Fe 0.00000 0.00000 0.00000 0.080 0.450 Al 0.00000 0.00000 0.00000 0.920 0.450 Al 0.00000 0.00000 0.50000 1.000 0.349 Fe 0.29360 0.25000 0.22470 0.600 0.424 Al 0.29360 0.25000 0.22470 0.400 0.424 O 0.23450 0.99420 0.04160 1.000 0.679 O 0.30170 0.98190 0.35350 1.000 0.771 O 0.79370 0.01280 0.34190 1.000 0.823 O 0.05300 0.25000 0.12980 1.000 0.573 O 0.04180 0.75000 0.14490 1.000 0.512 O 0.06590 0.75000 0.40590 1.000 0.520 O 0.51380 0.75000 0.18070 1.000 0.817 O 0.52300 0.25000 0.30670 1.000 1.162 O 0.62950 0.25000 0.09960 1.000 1.206 O 0.07960 0.25000 0.42630 1.000 0.627 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 8.627183689 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.60 2.16 9.2099 0 0 1 10.98 5.78 8.0598 1 0 0 11.07 3.77 7.9926 -1 0 1 17.63 29.61 5.0320 -1 0 2 19.17 1.82 4.6287 1 1 0 19.23 3.46 4.6159 -1 1 1 22.06 18.66 4.0299 2 0 0 22.25 18.86 3.9963 -2 0 2 23.54 6.02 3.7798 1 1 1 23.67 2.21 3.7589 -1 1 2 25.44 34.08 3.5010 -2 1 1 26.07 11.73 3.4177 1 0 2 27.70 11.17 3.2204 2 0 1 29.09 3.73 3.0700 0 0 3 30.41 1.32 2.9393 -3 0 1 30.52 15.91 2.9295 -3 0 2 30.74 100.00 2.9088 -1 1 3 31.65 39.62 2.8270 0 2 0 31.98 9.45 2.7983 2 1 1 32.25 3.87 2.7758 -2 1 3 33.21 31.22 2.6979 0 1 3 33.35 18.90 2.6866 3 0 0 33.59 20.75 2.6677 1 2 0 34.39 43.48 2.6080 -3 1 1 34.48 1.66 2.6011 -3 1 2 35.32 17.79 2.5412 2 0 2 35.68 3.57 2.5165 -1 0 4 36.45 10.48 2.4647 -1 2 2 37.31 30.21 2.4101 -3 1 3 37.32 24.76 2.4093 0 2 2 37.68 4.23 2.3875 -2 2 1 38.85 1.63 2.3179 2 1 2 38.99 5.00 2.3102 1 1 3 39.03 11.77 2.3079 -2 2 2 39.14 1.26 2.3013 -3 0 4 39.18 2.39 2.2991 -1 1 4 39.19 3.66 2.2987 -2 1 4 41.58 15.71 2.1720 -4 0 1 41.58 6.98 2.1717 -1 2 3 41.79 1.95 2.1614 -4 0 3 42.39 1.55 2.1325 0 1 4 42.55 18.31 2.1246 2 2 1 42.76 17.56 2.1147 -2 2 3 43.52 14.61 2.0796 0 2 3 44.07 7.12 2.0548 2 0 3 44.46 2.70 2.0376 -3 2 1 44.54 1.21 2.0343 -3 2 2 44.99 6.96 2.0150 4 0 0 45.58 1.68 1.9902 -1 0 5 46.33 1.90 1.9599 -3 0 5 46.86 1.04 1.9389 -3 2 3 47.06 3.90 1.9312 2 1 3 48.15 9.70 1.8899 2 2 2 48.26 1.12 1.8858 1 2 3 48.28 3.94 1.8851 1 1 4 48.43 6.34 1.8797 -1 2 4 48.43 14.05 1.8795 -2 2 4 48.49 3.27 1.8773 -1 1 5 48.71 3.55 1.8694 3 1 2 49.68 1.17 1.8352 1 3 0 51.17 2.05 1.7853 0 2 4 51.42 4.75 1.7769 -5 0 2 51.73 1.02 1.7671 1 3 1 52.23 2.60 1.7514 0 1 5 52.26 2.15 1.7505 -4 2 2 52.73 4.08 1.7360 -2 3 1 53.57 5.92 1.7106 -4 1 5 53.63 1.04 1.7089 2 0 4 54.07 2.73 1.6960 -2 0 6 54.10 2.69 1.6952 -5 1 2 54.21 1.93 1.6920 -5 1 3 54.72 4.02 1.6773 -3 0 6 55.75 1.55 1.6490 1 0 5 55.80 11.48 1.6475 -1 3 3 55.95 12.81 1.6434 -5 1 1 55.98 10.90 1.6426 -1 0 6 56.05 3.19 1.6408 4 2 0 56.24 2.11 1.6358 2 1 4 56.36 6.88 1.6324 1 2 4 56.39 14.33 1.6317 -4 2 4 56.58 1.36 1.6266 2 3 1 56.66 1.41 1.6245 -2 1 6 56.75 4.71 1.6222 3 2 2 57.37 5.07 1.6062 0 3 3 57.88 11.67 1.5931 -4 0 6 58.14 8.96 1.5866 -3 3 1 58.21 1.03 1.5850 -3 3 2 58.29 6.13 1.5830 1 1 5 59.64 3.51 1.5502 5 1 0 59.71 6.27 1.5486 4 1 2 60.14 5.08 1.5386 -3 3 3 61.17 2.48 1.5152 -4 2 5 62.49 1.05 1.4862 -6 0 3 63.31 1.17 1.4690 -5 0 6 63.47 1.74 1.4656 3 0 4 63.51 4.20 1.4647 -6 0 4 63.63 4.03 1.4625 2 2 4 63.66 11.97 1.4617 -5 2 4 64.02 4.38 1.4544 -2 2 6 64.08 1.45 1.4532 3 2 3 64.61 8.45 1.4425 -3 2 6 65.38 1.28 1.4275 4 0 3 66.10 22.62 1.4135 0 4 0 66.28 4.28 1.4102 2 1 5 66.47 1.12 1.4067 -3 1 7 66.74 1.38 1.4015 -2 1 7 66.81 2.68 1.4003 5 2 0 66.87 15.22 1.3992 4 2 2 67.48 1.02 1.3879 -4 2 6 68.14 1.08 1.3761 -6 1 1 68.40 1.56 1.3715 1 3 4 69.55 2.10 1.3517 5 0 2 69.71 3.60 1.3490 0 2 6 71.75 1.67 1.3155 -6 2 3 72.49 3.77 1.3040 -6 2 2 72.71 3.06 1.3005 -6 2 4 72.76 1.91 1.2997 -4 3 5 73.21 1.35 1.2929 -5 3 2 73.77 1.58 1.2844 3 0 5 73.97 2.04 1.2815 0 1 7 74.46 4.14 1.2742 4 2 3 74.49 2.88 1.2737 -3 0 8 74.54 1.80 1.2731 -3 4 2 74.71 1.25 1.2706 4 0 4 74.79 5.66 1.2695 -5 3 1 74.88 1.34 1.2680 -6 2 1 75.06 1.34 1.2656 2 0 6 75.32 4.95 1.2617 -6 2 5 75.57 1.22 1.2583 -2 0 8 75.74 1.08 1.2558 1 2 6 76.09 2.69 1.2509 3 4 0 76.81 2.58 1.2410 1 3 5 77.23 3.82 1.2353 2 4 2 78.00 1.55 1.2250 5 3 0 78.06 2.28 1.2242 4 3 2 78.87 3.48 1.2137 -6 1 7 79.55 1.17 1.2050 -6 2 6 80.52 2.26 1.1928 0 2 7 81.19 1.97 1.1847 -4 4 1 83.55 1.37 1.1572 4 4 0 83.98 1.97 1.1523 2 3 5 84.13 1.40 1.1506 -6 0 8 86.20 2.28 1.1282 7 1 0 86.22 1.32 1.1281 0 1 8 87.07 1.84 1.1192 -7 1 7 87.38 1.63 1.1161 -1 2 8 87.41 1.77 1.1157 -5 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.