Kornerupine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100155 Moore P B, Sen Gupta P K, Schlemper E O American Mineralogist 74 (1989) 642-655 Kornerupine: Chemical crystallography, comparative crystallography, and its cation relation to olivine and to Ni2In intermetallic _database_code_amcsd 0001247 CELL PARAMETERS: 15.9860 13.7320 6.7092 90.000 90.000 90.000 SPACE GROUP: Cmcm ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.374 2.477 Mg 0.12176 0.14031 0.25000 1.000 0.713 Mg 0.50000 0.14563 0.25000 1.000 0.511 Al 0.21536 0.00000 0.00000 1.000 0.411 Al 0.31366 0.14182 0.25000 0.810 0.650 Fe 0.31366 0.14182 0.25000 0.190 0.650 Al 0.40756 0.00000 0.00000 1.000 0.392 Si 0.40202 0.35299 0.25000 1.000 0.353 Si 0.17842 0.33375 0.25000 0.766 0.661 Al 0.17842 0.33375 0.25000 0.234 0.661 Si 0.00000 0.34253 0.25000 0.572 0.355 B 0.00000 0.34253 0.25000 0.428 0.355 O 0.22400 0.04480 0.25000 1.000 0.487 O 0.40367 0.04600 0.25000 1.000 0.445 O 0.40283 0.23550 0.25000 1.000 0.687 O 0.13818 0.09959 -0.05150 1.000 0.645 O 0.23380 0.23580 0.25000 1.000 1.203 O 0.31671 0.09479 -0.04710 1.000 0.600 O 0.08240 0.28210 0.25000 1.000 1.024 O 0.50000 0.08850 -0.05410 1.000 0.545 O 0.00000 0.11280 -0.25000 1.000 1.058 OH 0.00000 0.08820 0.25000 1.000 1.029 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.912864605 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.49 54.26 10.4165 1 1 0 11.07 14.16 7.9930 2 0 0 12.89 22.03 6.8660 0 2 0 15.71 1.92 5.6405 1 1 1 17.02 1.81 5.2083 2 2 0 21.60 10.10 4.1141 2 2 1 22.24 6.50 3.9965 4 0 0 22.27 1.18 3.9924 3 1 1 24.19 3.02 3.6796 1 3 1 25.66 3.50 3.4722 3 3 0 25.79 2.13 3.4540 4 2 0 25.95 16.67 3.4330 0 4 0 26.57 40.70 3.3546 0 0 2 27.94 2.77 3.1931 1 1 2 28.29 1.66 3.1544 2 4 0 28.67 2.11 3.1139 5 1 0 28.86 1.49 3.0932 2 0 2 29.08 1.69 3.0709 4 2 1 29.22 6.06 3.0562 0 4 1 29.64 90.73 3.0141 0 2 2 31.68 6.88 2.8245 5 1 1 31.73 1.52 2.8202 2 2 2 32.20 6.21 2.7801 3 1 2 33.10 8.47 2.7067 1 5 0 33.59 2.68 2.6678 1 3 2 34.21 100.00 2.6211 5 3 0 34.44 3.58 2.6041 4 4 0 37.37 1.42 2.4064 4 2 2 37.48 14.47 2.3993 0 4 2 39.20 1.17 2.2980 2 4 2 39.37 1.61 2.2887 0 6 0 39.49 8.63 2.2822 5 1 2 42.51 11.39 2.1264 0 2 3 42.93 3.95 2.1065 1 5 2 42.97 36.76 2.1048 6 4 0 43.44 22.91 2.0833 5 5 0 43.83 7.31 2.0654 5 3 2 44.07 2.47 2.0550 2 2 3 45.15 2.33 2.0083 6 4 1 45.50 1.31 1.9937 1 3 3 45.59 7.03 1.9896 5 5 1 48.13 2.77 1.8906 0 6 2 48.59 8.28 1.8739 0 4 3 51.65 11.04 1.7698 5 5 2 51.91 3.92 1.7615 9 1 0 52.08 1.29 1.7560 7 5 0 53.37 5.23 1.7165 0 8 0 53.63 2.38 1.7090 4 6 2 53.89 3.05 1.7013 5 3 3 53.98 2.68 1.6987 7 5 1 54.60 3.27 1.6807 6 6 1 54.73 32.62 1.6773 0 0 4 54.91 3.01 1.6721 5 7 0 55.27 3.91 1.6620 6 2 3 55.49 1.08 1.6559 9 3 0 56.74 1.08 1.6224 5 7 1 57.66 9.33 1.5986 10 0 0 60.00 15.09 1.5418 6 6 2 60.76 1.24 1.5244 5 5 3 61.46 1.16 1.5086 7 3 3 62.02 45.68 1.4965 5 7 2 62.56 4.10 1.4849 9 3 2 62.72 1.95 1.4814 1 9 1 64.48 9.81 1.4452 11 1 0 64.58 2.14 1.4431 10 0 2 65.46 1.82 1.4257 1 5 4 66.14 1.35 1.4128 11 1 1 66.14 22.68 1.4128 5 3 4 66.17 3.49 1.4123 10 2 2 67.86 1.44 1.3811 7 5 3 68.09 3.31 1.3770 5 9 0 68.41 3.05 1.3714 6 6 3 69.48 3.68 1.3529 0 6 4 69.93 1.50 1.3453 0 10 1 70.29 3.01 1.3392 5 7 3 70.83 6.94 1.3304 10 4 2 71.68 1.01 1.3167 9 7 0 71.99 7.09 1.3117 6 4 4 72.06 1.82 1.3106 10 6 0 72.32 3.75 1.3065 5 5 4 73.82 1.31 1.2836 12 2 1 74.05 4.01 1.2803 11 3 2 74.69 15.13 1.2708 0 10 2 78.79 1.75 1.2147 9 1 4 78.86 2.63 1.2138 11 1 3 79.97 2.45 1.1996 0 8 4 81.24 2.39 1.1842 5 7 4 81.79 2.66 1.1776 11 3 3 83.55 4.94 1.1572 10 0 4 87.17 2.13 1.1182 0 0 6 88.62 1.60 1.1037 0 2 6 89.52 3.84 1.0949 11 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.