Malayaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061131 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: 7.1530 8.8980 6.6620 90.000 113.390 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 1.348 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 0.604 O 0.91250 0.81710 0.92550 1.000 0.675 O 0.37240 0.96140 0.14140 1.000 0.597 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: 45.95271682 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.60 86.88 5.0394 0 1 1 19.96 24.49 4.4490 0 2 0 27.14 100.00 3.2858 -2 1 1 27.17 3.29 3.2826 2 0 0 29.21 59.47 3.0573 0 0 2 31.07 1.02 2.8786 -2 0 2 33.58 58.07 2.6686 0 3 1 33.94 53.32 2.6414 2 2 0 35.63 8.45 2.5197 0 2 2 37.20 15.40 2.4169 -2 2 2 37.26 16.62 2.4131 2 1 1 38.56 7.21 2.3351 1 3 1 39.15 3.96 2.3011 -3 1 1 39.66 2.50 2.2723 -2 3 1 40.55 5.75 2.2245 0 4 0 42.11 3.28 2.1456 -1 1 3 42.42 1.46 2.1307 1 2 2 42.93 2.80 2.1068 1 4 0 43.15 24.37 2.0966 -2 1 3 45.66 13.20 1.9867 0 1 3 47.49 2.46 1.9147 2 3 1 49.50 15.51 1.8415 2 4 0 50.76 4.95 1.7987 0 4 2 51.71 9.98 1.7678 -4 0 2 51.95 17.23 1.7602 -2 4 2 52.52 18.61 1.7423 2 2 2 52.70 7.84 1.7369 -4 1 1 53.64 4.59 1.7087 0 5 1 54.64 19.76 1.6798 0 3 3 55.31 1.14 1.6609 -2 0 4 55.97 3.65 1.6429 -4 2 2 56.03 5.45 1.6413 4 0 0 57.33 2.92 1.6070 -4 1 3 58.02 12.72 1.5896 -2 5 1 59.40 8.52 1.5560 -2 2 4 60.09 3.75 1.5399 4 2 0 60.57 4.81 1.5286 0 0 4 60.93 14.44 1.5205 -4 3 1 62.64 3.09 1.4830 0 6 0 63.42 6.52 1.4667 2 1 3 64.18 8.02 1.4512 2 5 1 64.45 3.14 1.4457 0 2 4 64.64 5.15 1.4419 2 4 2 64.77 8.44 1.4393 -4 0 4 65.19 7.88 1.4311 -4 3 3 65.30 1.90 1.4290 4 1 1 67.70 1.71 1.3840 -4 4 2 68.33 8.19 1.3728 -2 5 3 68.52 1.68 1.3694 -4 2 4 70.59 6.58 1.3343 0 6 2 70.80 4.98 1.3308 -2 4 4 70.89 1.18 1.3294 2 3 3 71.42 1.15 1.3207 4 4 0 71.57 1.63 1.3183 -2 6 2 71.64 2.72 1.3173 -2 1 5 72.67 6.95 1.3011 4 3 1 75.46 1.00 1.2598 0 4 4 75.91 3.92 1.2535 4 0 2 76.55 1.18 1.2445 0 7 1 77.34 1.64 1.2338 -4 1 5 79.28 1.43 1.2084 -4 4 4 79.43 1.71 1.2065 4 2 2 79.66 1.11 1.2036 -4 5 3 80.25 1.96 1.1962 -2 7 1 82.36 2.66 1.1708 2 2 4 84.14 2.01 1.1506 -6 -2 2 84.18 1.27 1.1502 -6 -1 1 84.32 3.37 1.1486 -4 3 5 85.00 2.47 1.1411 2 5 3 85.46 3.53 1.1362 -4 6 2 85.68 3.92 1.1337 2 7 1 85.98 4.29 1.1306 0 3 5 88.95 3.47 1.1004 4 6 0 89.48 1.48 1.0952 -2 7 3 89.84 1.39 1.0917 -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.