Brookite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130225 Wyckoff R W G Crystal Structures 1 (1963) 239-444 Second edition. Interscience Publishers, New York, New York _database_code_amcsd 0011766 CELL PARAMETERS: 9.1820 5.4594 5.1490 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Ti 0.12900 0.09720 -0.13710 1.000 0.800 O 0.01010 0.14860 0.18240 1.000 1.000 O 0.23040 0.11300 -0.46290 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 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 20.59225461 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 25.35 100.00 3.5137 2 1 0 25.69 77.71 3.4683 1 1 1 30.81 97.23 2.9023 2 1 1 32.81 4.61 2.7297 0 2 0 36.24 23.86 2.4789 1 0 2 37.28 17.77 2.4117 0 2 1 37.96 7.41 2.3701 3 1 1 38.36 1.86 2.3463 2 2 0 38.60 2.10 2.3326 1 2 1 39.25 4.20 2.2955 4 0 0 39.94 3.61 2.2571 1 1 2 40.16 14.94 2.2455 2 0 2 42.33 15.50 2.1351 2 2 1 46.07 19.95 1.9702 3 0 2 46.39 1.28 1.9572 4 1 1 48.03 32.31 1.8943 3 2 1 49.16 20.20 1.8532 3 1 2 49.68 2.98 1.8351 1 2 2 52.06 3.63 1.7569 4 2 0 54.22 22.63 1.6917 2 3 0 54.40 1.91 1.6866 1 3 1 55.24 31.92 1.6627 4 2 1 55.75 5.61 1.6489 5 1 1 57.14 15.52 1.6119 1 1 3 57.33 1.01 1.6072 2 3 1 57.71 2.11 1.5975 3 2 2 59.99 6.48 1.5422 2 1 3 62.08 11.59 1.4950 5 0 2 63.09 1.50 1.4735 6 1 0 63.41 7.68 1.4669 1 3 2 63.69 10.48 1.4611 5 2 1 64.09 6.50 1.4530 0 2 3 64.55 4.01 1.4437 3 1 3 64.64 6.84 1.4419 5 1 2 64.98 13.99 1.4351 1 2 3 65.94 8.26 1.4167 6 1 1 68.78 6.92 1.3649 0 4 0 70.44 9.04 1.3368 3 3 2 71.51 3.15 1.3193 0 4 1 71.75 1.03 1.3155 6 0 2 71.94 2.06 1.3126 3 2 3 72.02 1.02 1.3112 5 2 2 73.58 2.32 1.2873 0 0 4 74.42 1.13 1.2748 1 0 4 77.03 4.83 1.2380 7 1 1 77.09 1.89 1.2372 1 3 3 79.04 1.17 1.2115 3 4 1 79.26 2.89 1.2087 2 1 4 80.30 1.83 1.1956 1 4 2 82.33 2.78 1.1712 6 3 0 82.54 1.52 1.1688 7 0 2 82.75 1.12 1.1663 2 4 2 83.34 1.31 1.1595 3 1 4 83.73 4.37 1.1552 5 3 2 84.39 3.91 1.1478 8 0 0 84.75 1.00 1.1438 4 4 1 84.84 1.23 1.1429 7 1 2 85.15 1.33 1.1395 5 2 3 86.73 4.40 1.1228 4 0 4 86.81 2.54 1.1219 3 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.