Rutile Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050031 Swope R J, Smyth J R, Larson A C American Mineralogist 80 (1995) 448-453 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile Sample: X-ray; natural, T = 300 K CELL PARAMETERS: 4.5945 4.5945 2.9594 90.000 90.000 90.000 SPACE GROUP: P4_2/mnm ATOM X Y Z OCCUPANCY ISO(B) Ti 0.00000 0.00000 0.00000 0.910 0.497 Al 0.00000 0.00000 0.00000 0.080 0.497 Nb 0.00000 0.00000 0.00000 0.010 0.497 Cr 0.00000 0.00000 0.00000 0.010 0.497 O 0.30495 0.30495 0.00000 1.000 0.416 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 2 MAX. ABS. INTENSITY / VOLUME**2: 45.97195319 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 27.45 100.00 3.2488 1 1 0 36.10 44.71 2.4880 1 0 1 39.22 6.43 2.2973 2 0 0 41.27 19.12 2.1878 1 1 1 44.07 6.84 2.0547 2 1 0 54.36 55.50 1.6878 2 1 1 56.66 16.59 1.6244 2 2 0 62.80 7.86 1.4797 0 0 2 64.09 7.75 1.4529 3 1 0 69.05 19.68 1.3602 3 0 1 69.85 9.53 1.3466 1 1 2 72.47 1.12 1.3042 3 1 1 76.59 1.96 1.2440 2 0 2 79.89 1.19 1.2007 2 1 2 82.40 3.93 1.1704 3 2 1 84.31 2.78 1.1486 4 0 0 87.55 1.04 1.1143 4 1 0 89.62 6.81 1.0939 2 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.