Titanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120030 Taylor M, Brown G E American Mineralogist 61 (1976) 435-447 High-temperature structural study of the P2_1/a - A2/a phase transition in synthetic titanite, CaTiSiO5 T = 25 deg C _database_code_amcsd 0000520 CELL PARAMETERS: 7.0700 8.7130 6.5620 90.000 113.930 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.24390 0.41840 0.25130 1.000 1.260 Ti 0.51240 0.25570 0.74980 1.000 0.600 Si 0.74940 0.43270 0.24930 1.000 0.400 O 0.74970 0.32120 0.74980 1.000 0.700 O 0.90950 0.31750 0.43290 1.000 0.750 O 0.08700 0.18510 0.06260 1.000 0.600 O 0.38130 0.45860 0.64480 1.000 0.520 O 0.61780 0.03810 0.85200 1.000 0.730 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 16.33382131 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.95 22.76 4.9405 0 1 1 20.39 1.30 4.3565 0 2 0 27.48 100.00 3.2463 -2 1 1 27.61 3.18 3.2311 2 0 0 29.79 71.96 2.9990 0 0 2 31.41 6.57 2.8484 -2 0 2 34.26 1.38 2.6174 -1 2 2 34.31 62.37 2.6140 0 3 1 34.56 45.58 2.5952 2 2 0 37.73 3.71 2.3841 -2 2 2 38.03 4.28 2.3662 2 1 1 39.40 17.83 2.2868 1 3 1 39.67 10.98 2.2722 -3 1 1 40.36 4.49 2.2345 -2 3 1 41.45 2.32 2.1783 0 4 0 42.85 9.89 2.1105 -1 1 3 43.37 4.29 2.0866 1 2 2 43.75 17.08 2.0692 -2 1 3 43.86 10.10 2.0641 1 4 0 45.71 2.12 1.9849 -3 2 2 46.61 7.05 1.9487 0 1 3 48.51 1.21 1.8765 2 3 1 49.12 3.26 1.8548 2 0 2 50.53 9.77 1.8062 2 4 0 51.65 1.27 1.7698 3 1 1 51.88 1.34 1.7624 0 4 2 52.31 12.40 1.7491 -4 0 2 52.92 13.02 1.7303 -2 4 2 53.33 2.76 1.7177 -2 3 3 53.46 3.57 1.7140 -4 1 1 53.71 18.27 1.7065 2 2 2 55.11 1.39 1.6664 -1 5 1 55.82 24.24 1.6468 0 3 3 57.00 4.22 1.6156 4 0 0 59.24 13.39 1.5598 -2 5 1 60.40 7.09 1.5325 -2 2 4 61.88 5.11 1.4995 0 0 4 61.96 17.33 1.4978 -4 3 1 62.70 1.14 1.4818 1 3 3 64.13 2.23 1.4522 0 6 0 64.92 4.67 1.4364 2 1 3 65.54 11.59 1.4242 -4 0 4 65.67 7.65 1.4217 2 5 1 66.12 7.04 1.4132 -4 3 3 66.17 2.26 1.4122 2 4 2 69.72 9.13 1.3488 -2 5 3 72.18 2.95 1.3087 -2 4 4 72.29 6.68 1.3070 0 6 2 72.95 1.09 1.2969 -2 1 5 74.27 7.84 1.2770 4 3 1 77.68 4.18 1.2293 4 0 2 78.62 1.06 1.2169 -3 6 2 80.88 1.00 1.1885 2 0 4 81.37 1.20 1.1826 -3 3 5 84.50 1.91 1.1466 2 2 4 85.69 3.11 1.1337 -4 3 5 87.24 1.47 1.1174 2 5 3 87.26 1.46 1.1173 -4 -6 2 87.93 3.12 1.1105 2 7 1 88.10 4.69 1.1087 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.