Rutile Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110109 Baur W H, Khan A A Acta Crystallographica B27 (1971) 2133-2139 Rutile-type compounds. VI. SiO2, GeO2 and a comparison with other rutile-type structures _database_code_amcsd 0009404 CELL PARAMETERS: 4.6050 4.6050 2.9680 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 1.000 0.590 O 0.30570 0.30570 0.00000 1.000 0.631 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: 46.68295647 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 27.39 100.00 3.2562 1 1 0 36.00 44.67 2.4947 1 0 1 39.12 6.77 2.3025 2 0 0 41.15 18.20 2.1935 1 1 1 43.97 6.65 2.0594 2 1 0 54.21 54.35 1.6920 2 1 1 56.52 15.96 1.6281 2 2 0 62.60 7.56 1.4840 0 0 2 63.93 7.56 1.4562 3 1 0 68.86 18.91 1.3634 3 0 1 69.63 9.26 1.3504 1 1 2 76.35 1.99 1.2474 2 0 2 79.63 1.11 1.2040 2 1 2 82.16 3.88 1.1732 3 2 1 84.08 2.60 1.1513 4 0 0 89.32 6.34 1.0968 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.