Malayaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080024 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: 7.1570 8.9000 6.6700 90.000 113.380 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 1.350 Sn 0.50000 0.75000 0.25000 0.950 0.470 Ti 0.50000 0.75000 0.25000 0.050 0.470 Si 0.75000 0.93350 0.75000 1.000 0.361 O 0.75000 0.83670 0.25000 1.000 0.605 O 0.91250 0.81710 0.92550 1.000 0.676 O 0.37240 0.96140 0.14140 1.000 0.598 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 45.82920366 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.58 86.94 5.0441 0 1 1 19.95 24.47 4.4500 0 2 0 27.12 100.00 3.2876 -2 1 1 27.15 3.29 3.2847 2 0 0 29.17 59.60 3.0612 0 0 2 31.04 1.02 2.8811 -2 0 2 33.57 58.06 2.6697 0 3 1 33.92 53.32 2.6427 2 2 0 35.60 8.46 2.5221 0 2 2 37.18 15.40 2.4185 -2 2 2 37.23 16.63 2.4150 2 1 1 38.53 7.21 2.3363 1 3 1 39.13 3.96 2.3024 -3 1 1 39.65 2.50 2.2732 -2 3 1 40.54 5.74 2.2250 0 4 0 42.06 3.29 2.1482 -1 1 3 42.38 1.46 2.1327 1 2 2 42.92 2.80 2.1074 1 4 0 43.10 24.41 2.0988 -2 1 3 45.61 13.23 1.9892 0 1 3 47.46 2.46 1.9158 2 3 1 49.48 15.50 1.8421 2 4 0 50.72 4.95 1.7998 0 4 2 51.68 9.99 1.7689 -4 0 2 51.92 17.23 1.7610 -2 4 2 52.47 18.64 1.7439 2 2 2 52.67 7.85 1.7378 -4 1 1 53.62 4.59 1.7092 0 5 1 54.58 19.80 1.6814 0 3 3 55.24 1.14 1.6628 -2 0 4 55.94 3.65 1.6438 -4 2 2 55.99 5.45 1.6423 4 0 0 57.29 2.93 1.6081 -4 1 3 58.00 12.72 1.5901 -2 5 1 59.33 8.54 1.5576 -2 2 4 60.05 3.76 1.5408 4 2 0 60.49 4.82 1.5306 0 0 4 60.90 14.44 1.5213 -4 3 1 62.63 3.09 1.4833 0 6 0 63.34 6.53 1.4683 2 1 3 64.15 8.02 1.4518 2 5 1 64.37 3.15 1.4474 0 2 4 64.59 5.15 1.4429 2 4 2 64.71 8.45 1.4406 -4 0 4 65.14 7.88 1.4320 -4 3 3 65.24 1.90 1.4301 4 1 1 67.66 1.71 1.3846 -4 4 2 68.28 8.20 1.3736 -2 5 3 68.46 1.68 1.3705 -4 2 4 70.55 6.58 1.3349 0 6 2 70.73 4.99 1.3319 -2 4 4 70.81 1.18 1.3306 2 3 3 71.38 1.15 1.3214 4 4 0 71.54 2.73 1.3188 -2 1 5 71.54 1.63 1.3188 -2 6 2 72.62 6.95 1.3019 4 3 1 75.37 1.01 1.2610 0 4 4 75.83 3.93 1.2546 4 0 2 76.53 1.18 1.2449 0 7 1 77.25 1.65 1.2350 -4 1 5 79.21 1.43 1.2092 -4 4 4 79.35 1.71 1.2075 4 2 2 79.62 1.11 1.2041 -4 5 3 80.23 1.95 1.1965 -2 7 1 82.25 2.67 1.1721 2 2 4 84.08 2.01 1.1512 -6 -2 2 84.12 1.27 1.1508 -6 -1 1 84.23 3.38 1.1496 -4 3 5 84.92 2.48 1.1420 2 5 3 85.42 3.53 1.1366 -4 6 2 85.65 3.92 1.1341 2 7 1 85.86 4.29 1.1319 0 3 5 88.91 3.47 1.1008 4 6 0 89.43 1.48 1.0957 -2 7 3 89.77 1.39 1.0924 -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.