Sodalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060354 Hassan I, Antao S M, Parise J B American Mineralogist 89 (2004) 359-364 Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements Sample: T = 28 C CELL PARAMETERS: 8.8814 8.8814 8.8814 90.000 90.000 90.000 SPACE GROUP: P-43n ATOM X Y Z OCCUPANCY ISO(B) Na 0.17790 0.17790 0.17790 1.000 1.398 Al 0.25000 0.00000 0.50000 1.000 0.403 Si 0.25000 0.50000 0.00000 1.000 0.403 O 0.13974 0.15013 0.43895 1.000 0.189 Cl 0.00000 0.00000 0.00000 1.000 1.895 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 22.22978259 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.10 32.72 6.2801 1 1 0 19.99 5.71 4.4407 2 0 0 22.38 1.09 3.9719 2 1 0 24.55 100.00 3.6258 2 1 1 31.86 8.99 2.8086 3 1 0 35.00 18.59 2.5639 2 2 2 37.90 20.39 2.3737 3 2 1 40.63 1.36 2.2204 4 0 0 43.22 13.96 2.0934 3 3 0 43.22 18.69 2.0934 4 1 1 45.68 4.77 1.9860 4 2 0 48.05 3.64 1.8935 3 3 2 50.33 3.40 1.8129 4 2 2 52.54 3.49 1.7418 4 3 1 56.77 2.97 1.6215 5 2 1 58.82 11.06 1.5700 4 4 0 60.81 3.22 1.5232 5 3 0 60.81 2.64 1.5232 4 3 3 62.77 2.99 1.4802 6 0 0 62.77 7.21 1.4802 4 4 2 64.70 9.57 1.4408 5 3 2 68.46 3.91 1.3704 5 4 1 70.31 3.79 1.3389 6 2 2 72.13 4.33 1.3095 6 3 1 73.94 3.05 1.2819 4 4 4 79.26 4.79 1.2086 7 2 1 79.26 3.18 1.2086 6 3 3 79.26 1.87 1.2086 5 5 2 82.76 2.43 1.1662 7 3 0 86.23 1.05 1.1279 7 3 2 86.23 3.32 1.1279 6 5 1 89.69 1.09 1.0932 8 1 1 89.69 1.14 1.0932 7 4 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.