Callaghanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050598 Brunton G D American Mineralogist 58 (1973) 965-965 Refinement of the callaghanite structure CELL PARAMETERS: 9.9990 11.7470 8.2100 90.000 107.385 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.04844 0.10820 0.45595 1.000 0.689 Mg 0.15640 0.31527 0.32767 1.000 0.709 C 0.00000 0.53950 0.25000 1.000 0.823 O 0.11650 0.48600 0.27870 1.000 1.280 O 0.00000 0.64870 0.25000 1.000 1.370 OH 0.01690 0.26480 0.09870 1.000 0.820 OH 0.11530 0.95110 0.49620 1.000 0.955 OH 0.22250 0.15247 0.41710 1.000 0.809 Wa 0.33280 0.32710 0.24810 1.000 1.127 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 10 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 13.18045157 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.94 / 11.97 99.28 / 49.64 7.4065 1 1 0 14.41 / 14.45 100.00 / 50.00 6.1399 -1 1 1 18.28 / 18.32 4.29 / 2.15 4.8500 1 1 1 18.58 / 18.63 38.18 / 19.09 4.7711 2 0 0 22.68 / 22.74 3.68 / 1.84 3.9175 0 0 2 23.07 / 23.13 76.51 / 38.26 3.8517 -1 1 2 24.01 / 24.07 5.62 / 2.81 3.7033 2 2 0 24.06 / 24.12 42.65 / 21.32 3.6956 -2 2 1 24.55 / 24.62 9.10 / 4.55 3.6225 1 3 0 25.88 / 25.94 1.38 / 0.69 3.4401 -1 3 1 27.34 / 27.41 4.94 / 2.47 3.2591 0 2 2 27.97 / 28.04 3.74 / 1.87 3.1879 -3 1 1 28.11 / 28.18 63.37 / 31.68 3.1722 1 1 2 28.27 / 28.34 1.08 / 0.54 3.1546 1 3 1 29.06 / 29.13 2.06 / 1.03 3.0702 3 1 0 30.41 / 30.49 10.19 / 5.10 2.9367 0 4 0 31.38 / 31.46 1.03 / 0.52 2.8480 -3 1 2 32.53 / 32.62 11.69 / 5.84 2.7499 0 4 1 33.61 / 33.69 14.44 / 7.22 2.6644 -1 1 3 33.63 / 33.72 26.91 / 13.45 2.6625 2 0 2 35.47 / 35.56 5.37 / 2.69 2.5288 -3 3 1 35.88 / 35.97 2.15 / 1.08 2.5009 2 4 0 37.21 / 37.31 6.53 / 3.27 2.4142 -2 2 3 37.66 / 37.76 22.17 / 11.09 2.3864 0 2 3 37.81 / 37.91 2.24 / 1.12 2.3773 -4 0 2 38.23 / 38.33 4.52 / 2.26 2.3520 -3 1 3 38.27 / 38.37 9.85 / 4.93 2.3498 0 4 2 38.29 / 38.39 4.55 / 2.28 2.3488 -3 3 2 39.11 / 39.21 20.60 / 10.30 2.3013 1 1 3 39.13 / 39.23 36.91 / 18.45 2.3001 -4 2 1 39.47 / 39.57 26.60 / 13.30 2.2813 1 5 0 40.18 / 40.28 5.50 / 2.75 2.2426 -1 3 3 40.35 / 40.45 1.52 / 0.76 2.2336 -1 5 1 40.75 / 40.86 4.92 / 2.46 2.2122 3 3 1 40.79 / 40.90 1.26 / 0.63 2.2102 4 2 0 40.92 / 41.03 6.01 / 3.01 2.2037 -4 2 2 42.00 / 42.11 5.96 / 2.98 2.1495 1 5 1 42.28 / 42.39 3.07 / 1.53 2.1359 3 1 2 44.22 / 44.33 4.69 / 2.34 2.0466 -3 3 3 45.00 / 45.12 1.13 / 0.57 2.0129 1 3 3 45.82 / 45.94 2.20 / 1.10 1.9787 -4 2 3 45.97 / 46.09 7.05 / 3.53 1.9725 2 4 2 46.08 / 46.20 2.34 / 1.17 1.9682 -5 1 1 46.31 / 46.44 3.93 / 1.97 1.9587 0 0 4 46.91 / 47.04 6.90 / 3.45 1.9351 -5 1 2 46.95 / 47.08 1.83 / 0.91 1.9335 2 2 3 47.26 / 47.39 4.66 / 2.33 1.9216 -3 1 4 47.49 / 47.62 10.31 / 5.16 1.9128 1 5 2 47.85 / 47.98 4.79 / 2.39 1.8994 0 6 1 47.85 / 47.98 2.78 / 1.39 1.8994 3 3 2 48.11 / 48.24 2.04 / 1.02 1.8898 3 5 0 48.98 / 49.11 2.71 / 1.35 1.8581 0 2 4 49.16 / 49.29 2.04 / 1.02 1.8516 4 4 0 50.34 / 50.47 7.57 / 3.78 1.8113 2 6 0 50.34 / 50.47 1.56 / 0.78 1.8112 4 0 2 50.36 / 50.50 5.71 / 2.85 1.8104 -2 6 1 50.66 / 50.79 5.51 / 2.76 1.8005 -4 0 4 50.66 / 50.80 14.33 / 7.17 1.8003 -5 1 3 50.87 / 51.00 5.64 / 2.82 1.7936 1 1 4 51.33 / 51.46 5.92 / 2.96 1.7786 -5 3 1 52.19 / 52.33 10.11 / 5.06 1.7513 0 6 2 52.42 / 52.56 1.07 / 0.53 1.7440 -3 3 4 53.13 / 53.27 2.96 / 1.48 1.7224 2 6 1 53.21 / 53.35 2.62 / 1.31 1.7200 -2 6 2 53.21 / 53.36 1.54 / 0.77 1.7199 5 1 1 53.37 / 53.52 1.65 / 0.82 1.7152 4 4 1 53.58 / 53.72 2.96 / 1.48 1.7091 -4 4 3 54.59 / 54.74 5.15 / 2.57 1.6797 2 4 3 55.44 / 55.59 4.13 / 2.07 1.6561 -6 0 2 55.59 / 55.74 1.69 / 0.84 1.6518 -5 3 3 55.78 / 55.93 4.05 / 2.02 1.6466 1 3 4 56.24 / 56.39 1.19 / 0.60 1.6344 -1 7 1 56.91 / 57.06 2.14 / 1.07 1.6167 -5 1 4 57.72 / 57.88 2.77 / 1.39 1.5958 -6 2 1 57.76 / 57.92 5.72 / 2.86 1.5949 3 5 2 57.78 / 57.94 5.17 / 2.59 1.5942 -3 1 5 57.99 / 58.15 7.55 / 3.77 1.5890 5 3 1 58.11 / 58.27 1.32 / 0.66 1.5861 2 2 4 58.33 / 58.49 1.54 / 0.77 1.5807 -2 2 5 58.59 / 58.75 2.64 / 1.32 1.5743 -2 6 3 58.91 / 59.07 1.80 / 0.90 1.5665 0 6 3 59.95 / 60.12 1.49 / 0.74 1.5416 4 4 2 59.97 / 60.13 1.04 / 0.52 1.5413 -4 6 1 60.24 / 60.40 1.78 / 0.89 1.5351 6 2 0 61.16 / 61.33 4.78 / 2.39 1.5140 0 2 5 61.19 / 61.36 1.37 / 0.68 1.5134 4 6 0 61.29 / 61.45 1.86 / 0.93 1.5113 -4 6 2 61.72 / 61.89 1.76 / 0.88 1.5016 -1 3 5 61.94 / 62.11 6.40 / 3.20 1.4970 -3 7 1 62.39 / 62.56 2.77 / 1.38 1.4872 -4 2 5 63.19 / 63.37 1.01 / 0.51 1.4702 3 1 4 63.31 / 63.48 2.31 / 1.16 1.4678 -6 0 4 64.48 / 64.66 3.11 / 1.56 1.4439 -6 4 1 64.55 / 64.73 4.48 / 2.24 1.4425 -6 4 2 64.84 / 65.02 3.95 / 1.97 1.4367 2 4 4 64.87 / 65.05 1.59 / 0.80 1.4361 4 6 1 64.87 / 65.05 2.37 / 1.19 1.4361 5 3 2 65.06 / 65.24 4.51 / 2.25 1.4325 -4 6 3 65.15 / 65.34 8.61 / 4.30 1.4306 6 2 1 65.16 / 65.34 5.61 / 2.80 1.4305 -1 7 3 65.90 / 66.08 1.08 / 0.54 1.4163 3 5 3 66.58 / 66.77 2.30 / 1.15 1.4034 2 8 0 67.74 / 67.93 2.62 / 1.31 1.3822 1 3 5 68.12 / 68.31 5.87 / 2.94 1.3754 -3 7 3 68.14 / 68.33 1.52 / 0.76 1.3750 0 8 2 68.54 / 68.74 1.40 / 0.70 1.3679 -2 0 6 69.34 / 69.54 1.22 / 0.61 1.3541 7 1 0 70.15 / 70.35 4.64 / 2.32 1.3405 -5 5 4 70.41 / 70.61 2.79 / 1.39 1.3362 2 2 5 71.14 / 71.35 2.92 / 1.46 1.3241 -4 0 6 73.69 / 73.90 3.07 / 1.54 1.2846 -5 7 1 73.71 / 73.93 1.98 / 0.99 1.2842 -2 8 3 75.00 / 75.22 1.03 / 0.52 1.2653 -6 6 1 75.27 / 75.49 2.33 / 1.17 1.2614 -5 1 6 75.53 / 75.75 2.21 / 1.11 1.2577 -2 6 5 75.84 / 76.06 1.74 / 0.87 1.2534 3 5 4 78.05 / 78.28 1.01 / 0.50 1.2234 0 6 5 78.35 / 78.59 1.75 / 0.87 1.2194 -7 5 2 78.56 / 78.80 2.47 / 1.23 1.2166 7 3 1 78.81 / 79.04 1.14 / 0.57 1.2135 1 9 2 78.88 / 79.12 2.06 / 1.03 1.2125 4 4 4 79.27 / 79.51 1.05 / 0.52 1.2075 3 9 0 79.41 / 79.64 2.31 / 1.16 1.2058 4 8 1 81.81 / 82.05 3.01 / 1.51 1.1764 -3 5 6 82.55 / 82.80 2.13 / 1.06 1.1677 -1 7 5 84.11 / 84.36 1.36 / 0.68 1.1500 -7 5 4 88.00 / 88.28 1.78 / 0.89 1.1089 1 7 5 88.38 / 88.65 1.05 / 0.52 1.1051 8 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.