Spessartine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060447 Geiger C A, Armbruster T American Mineralogist 82 (1997) 740-747 Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics and thermodynamic properties Sample: at T = 293 K CELL PARAMETERS: 11.6205 11.6205 11.6205 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.25000 0.12500 1.000 0.487 Al 0.00000 0.00000 0.00000 1.000 0.253 Si 0.37500 0.00000 0.25000 1.000 0.213 O 0.03491 0.04791 0.65250 1.000 0.355 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 25.59738788 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 30.78 38.43 2.9051 4 0 0 34.52 100.00 2.5984 4 2 0 36.26 8.94 2.4775 3 3 2 37.93 19.86 2.3720 4 2 2 39.54 14.35 2.2790 4 3 1 42.61 13.99 2.1216 5 2 1 44.08 3.24 2.0542 4 4 0 48.28 11.08 1.8851 6 1 1 48.28 9.33 1.8851 5 3 2 49.62 1.60 1.8374 6 2 0 54.73 15.06 1.6773 4 4 4 57.16 30.82 1.6115 6 4 0 58.35 1.26 1.5813 5 5 2 59.53 43.23 1.5529 6 4 2 64.11 9.96 1.4526 8 0 0 65.23 1.62 1.4304 7 4 1 72.79 9.47 1.2992 8 4 0 74.89 16.35 1.2679 8 4 2 76.97 6.92 1.2387 6 6 4 78.01 1.11 1.2249 8 5 1 78.01 1.16 1.2249 7 5 4 82.10 1.80 1.1738 9 4 1 82.10 2.15 1.1738 8 5 3 85.15 1.77 1.1395 10 2 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.