Titanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050114 Oberti R, Smith D C, Rossi G, Caucia F European Journal of Mineralogy 3 (1991) 777-792 The crystal-chemistry of high-aluminium titanites Locality: Tyrol, Austria CELL PARAMETERS: 7.0581 8.7014 6.5517 90.000 113.855 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.24310 0.91790 0.75120 1.000 0.830 Ti 0.51200 0.75350 0.24960 0.975 0.340 Al 0.51200 0.75350 0.24960 0.003 0.340 Fe 0.51200 0.75350 0.24960 0.014 0.340 Si 0.74870 0.93260 0.74930 0.982 0.210 O 0.74970 0.82140 0.24950 1.000 0.440 O 0.90990 0.81650 0.93420 1.000 0.430 O 0.38250 0.96140 0.14740 1.000 0.350 O 0.91140 0.31640 0.43600 1.000 0.420 O 0.38060 0.46040 0.64710 1.000 0.360 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 16.49384205 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.97 22.22 4.9351 0 1 1 20.41 1.33 4.3507 0 2 0 27.53 100.00 3.2405 -2 1 1 27.64 3.24 3.2276 2 0 0 29.82 72.32 2.9960 0 0 2 31.47 6.57 2.8426 -2 0 2 34.31 1.18 2.6134 -1 2 2 34.35 62.90 2.6107 0 3 1 34.60 45.36 2.5922 2 2 0 37.80 3.61 2.3797 -2 2 2 38.06 4.34 2.3644 2 1 1 39.45 18.29 2.2844 1 3 1 39.73 11.54 2.2686 -3 1 1 40.43 4.43 2.2311 -2 3 1 41.51 2.31 2.1753 0 4 0 42.91 10.38 2.1075 -1 1 3 43.40 4.64 2.0849 1 2 2 43.83 17.27 2.0655 -2 1 3 43.92 10.51 2.0614 1 4 0 45.80 2.11 1.9812 -3 2 2 46.66 7.21 1.9467 0 1 3 48.56 1.24 1.8747 2 3 1 49.15 3.33 1.8536 2 0 2 50.60 10.31 1.8039 2 4 0 51.69 1.46 1.7684 3 1 1 51.95 1.36 1.7603 0 4 2 52.41 12.73 1.7458 -4 0 2 53.01 13.91 1.7275 -2 4 2 53.43 2.85 1.7148 -2 3 3 53.54 3.66 1.7115 -4 1 1 53.75 18.91 1.7053 2 2 2 55.20 1.58 1.6641 -1 5 1 55.89 25.02 1.6450 0 3 3 57.07 4.33 1.6138 4 0 0 59.33 13.77 1.5575 -2 5 1 60.51 7.23 1.5300 -2 2 4 61.95 5.38 1.4980 0 0 4 62.06 18.14 1.4956 -4 3 1 62.76 1.24 1.4804 1 3 3 64.22 2.34 1.4502 0 6 0 64.97 4.94 1.4354 2 1 3 65.69 12.12 1.4213 -4 0 4 65.76 8.08 1.4201 2 5 1 66.24 2.45 1.4109 2 4 2 66.26 7.50 1.4106 -4 3 3 69.84 9.68 1.3467 -2 5 3 72.31 3.26 1.3067 -2 4 4 72.40 7.25 1.3053 0 6 2 73.08 1.18 1.2949 -2 1 5 74.35 8.46 1.2758 4 3 1 77.74 4.52 1.2284 4 0 2 78.77 1.19 1.2150 -3 6 2 80.95 1.12 1.1877 2 0 4 81.54 1.32 1.1806 -3 3 5 84.57 2.11 1.1458 2 2 4 85.88 3.42 1.1316 -4 3 5 87.34 1.60 1.1164 2 5 3 87.43 1.63 1.1156 -4 -6 2 88.06 3.61 1.1092 2 7 1 88.22 5.20 1.1076 0 3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.