Leucite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040107 Palmer D C, Dove M T, Ibberson R M, Powell B M American Mineralogist 82 (1997) 16-29 Structural behavior, crystal chemistry and phase transitions in substituted leucites: High-resolution neutron powder diffraction studies Sample: Natural, Expt. no. 3003, T = 298 K, KAlSi2O6 CELL PARAMETERS: 13.0686 13.0686 13.7580 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: I4_1/a ATOM X Y Z OCCUPANCY ISO(B) K 0.36590 0.36370 0.11690 1.000 4.332 Si 0.05740 0.39690 0.16650 0.667 0.454 Si 0.16750 0.61160 0.12870 0.667 0.387 Si 0.39300 0.64200 0.08620 0.667 0.484 Al 0.05740 0.39690 0.16650 0.333 0.454 Al 0.16750 0.61160 0.12870 0.333 0.387 Al 0.39300 0.64200 0.08620 0.333 0.484 O 0.13240 0.31410 0.10990 1.000 2.334 O 0.09080 0.51120 0.13080 1.000 1.866 O 0.14610 0.68080 0.22780 1.000 1.356 O 0.13310 0.68510 0.03480 1.000 1.670 O 0.28890 0.57560 0.12040 1.000 1.365 O 0.48360 0.61720 0.16730 1.000 1.058 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 10.70680158 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.33 5.98 9.4752 1 0 1 13.55 2.57 6.5343 2 0 0 16.06 13.69 5.5180 1 1 2 16.48 14.30 5.3792 2 1 1 16.48 29.34 5.3792 1 2 1 18.73 7.18 4.7376 2 0 2 19.21 1.18 4.6204 2 2 0 20.52 1.63 4.3273 1 0 3 24.68 7.81 3.6079 1 2 3 25.14 3.82 3.5425 3 1 2 25.14 2.63 3.5425 1 3 2 25.41 8.57 3.5050 3 2 1 25.41 2.45 3.5050 2 3 1 25.90 72.12 3.4395 0 0 4 27.30 100.00 3.2671 4 0 0 28.26 3.28 3.1584 3 0 3 28.91 1.88 3.0887 4 1 1 28.91 2.95 3.0887 1 4 1 29.34 3.52 3.0436 2 0 4 30.29 3.17 2.9512 4 0 2 30.59 2.89 2.9222 2 4 0 30.59 27.12 2.9222 4 2 0 31.46 24.08 2.8436 3 2 3 31.46 11.87 2.8436 2 3 3 31.83 23.00 2.8113 3 3 2 33.31 1.24 2.6896 2 4 2 33.91 8.33 2.6437 3 1 4 33.91 2.54 2.6437 1 3 4 34.39 1.66 2.6074 1 4 3 36.08 1.40 2.4895 2 1 5 37.45 1.23 2.4017 5 1 2 37.64 1.79 2.3899 5 2 1 37.99 23.29 2.3688 4 0 4 38.71 2.63 2.3264 3 0 5 38.99 4.66 2.3102 4 4 0 39.26 2.29 2.2946 3 3 4 39.69 1.08 2.2708 5 0 3 41.19 1.72 2.1916 3 2 5 41.75 4.52 2.1636 2 0 6 42.13 2.28 2.1450 5 2 3 42.42 9.27 2.1310 3 5 2 43.81 2.98 2.0663 2 6 0 44.06 1.00 2.0551 1 5 4 44.90 1.37 2.0189 5 4 1 46.69 1.66 1.9455 1 6 3 47.11 1.68 1.9289 3 6 1 47.40 3.14 1.9178 4 4 4 48.50 2.48 1.8769 4 0 6 48.84 2.17 1.8646 4 5 3 48.89 1.35 1.8629 1 2 7 49.56 3.41 1.8393 3 3 6 50.35 2.32 1.8123 4 6 0 50.60 1.13 1.8039 2 4 6 50.93 1.63 1.7931 3 6 3 50.93 1.44 1.7931 6 3 3 51.18 1.59 1.7849 5 5 2 51.18 1.47 1.7849 7 1 2 51.33 1.75 1.7800 7 2 1 52.95 1.95 1.7291 7 0 3 53.00 2.96 1.7278 3 2 7 53.00 2.97 1.7278 2 3 7 53.27 1.83 1.7198 0 0 8 54.93 3.05 1.6716 7 2 3 54.97 2.62 1.6704 1 4 7 55.16 1.47 1.6650 7 3 2 55.16 10.18 1.6650 3 7 2 55.23 1.39 1.6631 2 0 8 56.32 1.43 1.6336 8 0 0 56.53 3.24 1.6280 7 1 4 56.55 1.15 1.6275 4 4 6 57.23 1.20 1.6098 8 1 1 57.50 1.52 1.6028 3 5 6 58.10 1.72 1.5878 3 1 8 58.21 3.59 1.5848 8 2 0 60.27 2.02 1.5355 7 3 4 60.29 1.27 1.5350 6 2 6 60.59 1.21 1.5283 7 4 3 60.87 1.19 1.5218 4 0 8 62.62 2.18 1.4834 7 5 2 62.62 1.52 1.4834 5 7 2 62.84 1.84 1.4789 1 2 9 62.99 1.41 1.4756 8 0 4 64.53 1.36 1.4440 9 0 1 66.29 1.14 1.4100 7 6 1 67.68 1.64 1.3843 9 0 3 67.72 1.28 1.3836 6 3 7 68.02 1.40 1.3783 8 5 1 68.27 4.16 1.3739 3 7 6 69.02 3.15 1.3608 1 1 10 69.40 1.70 1.3543 7 6 3 71.09 1.03 1.3261 5 8 3 71.42 1.07 1.3208 9 4 1 72.40 2.77 1.3054 3 1 10 72.50 1.40 1.3037 8 2 6 72.97 1.06 1.2965 7 7 2 73.09 2.56 1.2946 1 10 1 74.43 2.03 1.2746 4 9 3 75.52 1.51 1.2590 7 1 8 76.08 1.63 1.2511 1 10 3 76.12 2.19 1.2505 1 8 7 76.40 1.04 1.2466 10 3 1 78.04 1.07 1.2245 8 7 1 78.98 1.70 1.2122 5 1 10 79.38 1.19 1.2071 8 3 7 82.22 2.79 1.1725 3 5 10 84.22 1.14 1.1497 6 7 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.