Rutile Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120008 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: 4.6490 4.6490 3.0030 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 0.602 O 0.30570 0.30570 0.00000 1.000 0.644 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: 45.06318122 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 27.13 100.00 3.2873 1 1 0 35.59 44.93 2.5225 1 0 1 38.74 6.75 2.3245 2 0 0 40.69 18.46 2.2172 1 1 1 43.53 6.73 2.0791 2 1 0 53.61 55.01 1.7094 2 1 1 55.94 16.13 1.6437 2 2 0 61.79 7.73 1.5015 0 0 2 63.25 7.62 1.4701 3 1 0 68.08 19.18 1.3771 3 0 1 68.73 9.43 1.3658 1 1 2 75.36 2.00 1.2613 2 0 2 78.59 1.13 1.2173 2 1 2 81.18 3.89 1.1848 3 2 1 83.10 2.61 1.1623 4 0 0 88.12 6.37 1.1086 2 2 2 89.42 3.49 1.0958 3 3 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.