Katoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070646 Lager G A, Von Dreele R B American Mineralogist 81 (1996) 1097-1104 Neutron powder diffraction study of hydrogarnet to 9.0 GPa P = 0.0001 GPa CELL PARAMETERS: 12.5630 12.5630 12.5630 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Ca 0.12500 0.00000 0.25000 1.000 0.474 Al 0.00000 0.00000 0.50000 1.000 1.263 H 0.15170 0.09190 0.79390 1.000 2.448 O 0.02780 0.05250 0.63920 1.000 0.947 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 8.490868413 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.29 87.91 5.1288 2 1 1 19.99 38.56 4.4417 2 2 0 26.55 47.70 3.3576 3 2 1 28.42 40.34 3.1407 4 0 0 31.86 77.40 2.8092 4 2 0 33.46 3.56 2.6784 3 3 2 34.99 15.63 2.5644 4 2 2 36.47 26.31 2.4638 4 3 1 39.28 100.00 2.2937 5 2 1 40.62 4.67 2.2208 4 4 0 44.45 51.05 2.0380 6 1 1 44.45 45.26 2.0380 5 3 2 45.67 6.50 1.9864 6 2 0 50.32 11.02 1.8133 4 4 4 51.43 2.62 1.7767 5 4 3 52.53 42.14 1.7422 6 4 0 53.61 17.44 1.7096 5 5 2 53.61 6.23 1.7096 7 2 1 54.67 54.30 1.6788 6 4 2 57.79 13.72 1.5955 6 5 1 58.80 14.79 1.5704 8 0 0 59.80 1.05 1.5464 7 4 1 60.80 1.97 1.5235 8 2 0 61.78 2.12 1.5016 6 5 3 62.76 3.17 1.4806 8 2 2 63.72 1.78 1.4604 7 4 3 66.58 15.73 1.4046 8 4 0 68.45 6.77 1.3707 8 4 2 69.37 3.74 1.3547 6 5 5 69.37 2.61 1.3547 9 2 1 70.29 9.34 1.3392 6 6 4 71.20 1.40 1.3243 7 5 4 71.20 1.31 1.3243 8 5 1 73.02 3.94 1.2958 9 3 2 73.02 2.38 1.2958 7 6 3 73.92 1.69 1.2822 8 4 4 74.81 3.04 1.2691 8 5 3 74.81 3.08 1.2691 9 4 1 76.60 2.50 1.2439 7 7 2 77.48 1.34 1.2319 10 2 0 80.12 2.24 1.1978 9 5 2 80.12 7.17 1.1978 7 6 5 80.12 1.44 1.1978 10 3 1 82.74 6.99 1.1664 10 4 0 82.74 6.54 1.1664 8 6 4 83.61 4.33 1.1565 9 6 1 84.48 11.66 1.1468 10 4 2 87.07 6.66 1.1192 10 5 1 87.07 4.17 1.1192 11 2 1 87.07 2.31 1.1192 9 6 3 87.94 5.16 1.1104 8 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.