Malayaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061106 Higgins J B, Ribbe P H American Mineralogist 62 (1977) 801-806 The structure of malayaite, CaSnOSiO4, a tin analog of titanite Note: sample is from Red-a-Ven mine, Meldon, Devonshire, England CELL PARAMETERS: 7.1470 8.8880 6.6600 90.000 113.360 90.000 ALTERNATE SETTING FOR SPACE GROUP: A2/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25000 0.91170 0.75000 1.000 1.346 Sn 0.50000 0.75000 0.25000 0.950 0.469 Ti 0.50000 0.75000 0.25000 0.050 0.469 Si 0.75000 0.93350 0.75000 1.000 0.360 O 0.75000 0.83670 0.25000 1.000 0.603 O 0.91250 0.81710 0.92550 1.000 0.674 O 0.37240 0.96140 0.14140 1.000 0.596 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 46.02969522 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.61 87.01 5.0373 0 1 1 19.98 24.48 4.4440 0 2 0 27.16 100.00 3.2828 -2 1 1 27.18 3.29 3.2806 2 0 0 29.21 59.60 3.0570 0 0 2 31.09 1.02 2.8766 -2 0 2 33.61 58.06 2.6661 0 3 1 33.97 53.33 2.6393 2 2 0 35.65 8.46 2.5187 0 2 2 37.23 15.40 2.4148 -2 2 2 37.28 16.64 2.4122 2 1 1 38.59 7.20 2.3333 1 3 1 39.18 3.95 2.2992 -3 1 1 39.71 2.50 2.2700 -2 3 1 40.60 5.74 2.2220 0 4 0 42.13 3.28 2.1450 -1 1 3 42.44 1.46 2.1301 1 2 2 42.98 2.80 2.1046 1 4 0 43.17 24.39 2.0955 -2 1 3 45.67 13.23 1.9865 0 1 3 47.52 2.46 1.9134 2 3 1 49.55 15.49 1.8397 2 4 0 50.80 4.95 1.7974 0 4 2 51.76 9.98 1.7663 -4 0 2 52.00 17.21 1.7585 -2 4 2 52.54 18.63 1.7418 2 2 2 52.74 7.84 1.7355 -4 1 1 53.70 4.59 1.7069 0 5 1 54.66 19.78 1.6791 0 3 3 55.33 1.14 1.6603 -2 0 4 56.03 3.65 1.6414 -4 2 2 56.07 5.45 1.6403 4 0 0 57.39 2.92 1.6057 -4 1 3 58.09 12.70 1.5879 -2 5 1 59.43 8.53 1.5553 -2 2 4 60.13 3.75 1.5388 4 2 0 60.58 4.82 1.5285 0 0 4 60.99 14.43 1.5192 -4 3 1 62.72 3.08 1.4813 0 6 0 63.43 6.53 1.4666 2 1 3 64.24 8.02 1.4499 2 5 1 64.46 3.14 1.4454 0 2 4 64.68 5.15 1.4411 2 4 2 64.82 8.44 1.4383 -4 0 4 65.25 7.87 1.4298 -4 3 3 65.33 1.90 1.4283 4 1 1 67.77 1.71 1.3827 -4 4 2 68.40 8.19 1.3716 -2 5 3 68.58 1.67 1.3684 -4 2 4 70.66 6.58 1.3331 0 6 2 70.85 4.98 1.3300 -2 4 4 70.91 1.18 1.3290 2 3 3 71.49 1.15 1.3197 4 4 0 71.66 1.63 1.3170 -2 6 2 71.67 2.73 1.3169 -2 1 5 72.72 6.95 1.3003 4 3 1 75.49 1.00 1.2593 0 4 4 75.93 3.93 1.2531 4 0 2 76.65 1.18 1.2432 0 7 1 77.40 1.64 1.2330 -4 1 5 79.36 1.42 1.2074 -4 4 4 79.46 1.71 1.2061 4 2 2 79.76 1.11 1.2024 -4 5 3 80.36 1.95 1.1949 -2 7 1 82.38 2.67 1.1706 2 2 4 84.23 2.01 1.1496 -6 -2 2 84.25 1.27 1.1493 -6 -1 1 84.39 3.37 1.1478 -4 3 5 85.05 2.48 1.1405 2 5 3 85.56 3.53 1.1350 -4 6 2 85.79 3.92 1.1327 2 7 1 86.01 4.30 1.1303 0 3 5 89.05 3.47 1.0994 4 6 0 89.59 1.48 1.0941 -2 7 3 89.94 1.39 1.0908 -6 -2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.