Spiroffite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070744 Cooper M A, Hawthorne F C The Canadian Mineralogist 34 (1996) 821-826 The crystal structure of spiroffite CELL PARAMETERS: 12.8720 5.3793 11.8985 90.000 98.307 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Te 0.50000 0.36091 0.25000 1.000 0.798 Te 0.13776 0.18589 0.05780 1.000 0.764 Mn 0.22883 0.19870 0.35050 1.000 0.795 O 0.07540 0.07610 0.35320 1.000 1.340 O 0.38460 0.38530 0.35830 1.000 0.995 O 0.26130 0.01580 0.02890 1.000 0.890 O 0.19610 0.36120 0.18720 1.000 1.133 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 4 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 52.02402409 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.91 9.24 6.3685 2 0 0 17.90 76.56 4.9555 1 1 0 19.04 27.78 4.6621 -1 1 1 19.83 9.07 4.4783 1 1 1 21.99 58.05 4.0416 2 0 2 24.12 3.59 3.6903 1 1 2 26.97 94.81 3.3065 -3 1 1 28.20 1.24 3.1644 -1 1 3 28.65 3.11 3.1154 3 1 1 29.26 5.01 3.0524 -3 1 2 29.82 100.00 2.9957 1 1 3 29.91 33.47 2.9872 -4 0 2 31.59 41.09 2.8322 -2 0 4 32.33 18.49 2.7687 3 1 2 33.24 2.66 2.6956 -3 1 3 33.31 12.10 2.6897 0 2 0 33.89 13.78 2.6454 4 0 2 34.56 12.78 2.5955 -1 1 4 35.40 1.00 2.5360 2 0 4 36.26 2.05 2.4777 2 2 0 36.37 3.04 2.4704 1 1 4 36.64 23.99 2.4526 -2 2 1 37.33 1.87 2.4091 3 1 3 38.44 2.98 2.3419 -3 1 4 38.63 4.47 2.3310 -2 2 2 38.86 11.63 2.3172 -5 1 1 40.15 10.72 2.2459 -5 1 2 40.28 1.87 2.2391 2 2 2 40.67 24.25 2.2186 0 2 3 40.91 20.52 2.2059 5 1 1 42.02 2.03 2.1504 -2 2 3 42.59 1.20 2.1228 6 0 0 43.16 8.43 2.0959 -6 0 2 43.26 1.58 2.0916 3 1 4 44.02 1.42 2.0569 -4 2 1 44.07 1.35 2.0547 4 2 0 44.32 9.99 2.0439 2 2 3 44.52 8.37 2.0350 -3 1 5 44.85 1.76 2.0208 4 0 4 45.37 5.89 1.9988 -4 2 2 45.51 4.65 1.9929 4 2 1 46.57 14.30 1.9503 -2 2 4 47.59 3.16 1.9108 6 0 2 48.25 6.50 1.8860 4 2 2 49.89 10.77 1.8279 3 1 5 50.62 11.13 1.8034 2 0 6 51.01 4.09 1.7903 1 1 6 51.47 8.84 1.7756 1 3 0 51.78 11.14 1.7655 -5 1 5 51.84 3.54 1.7638 -4 2 4 52.26 1.34 1.7505 1 3 1 52.60 1.50 1.7399 -7 1 1 53.14 2.62 1.7236 7 1 0 53.65 1.71 1.7084 5 1 4 54.88 1.09 1.6730 7 1 1 55.19 13.67 1.6642 -7 1 3 55.31 2.36 1.6609 2 2 5 55.64 1.34 1.6518 3 3 0 56.64 13.67 1.6251 -4 2 5 56.66 9.17 1.6245 6 2 1 56.71 1.38 1.6233 3 3 1 56.81 17.88 1.6207 -1 1 7 57.04 6.84 1.6146 6 0 4 57.59 3.49 1.6005 -6 2 3 57.76 2.28 1.5961 -8 0 2 57.92 5.74 1.5921 8 0 0 58.73 1.20 1.5722 4 0 6 58.91 15.62 1.5676 3 3 2 59.33 3.56 1.5577 6 2 2 59.34 5.33 1.5575 -6 0 6 59.73 3.07 1.5482 5 1 5 60.33 7.92 1.5341 -1 3 4 61.66 1.55 1.5042 7 1 3 61.95 3.16 1.4979 2 2 6 62.15 1.67 1.4936 -8 0 4 62.19 3.00 1.4928 3 3 3 62.24 2.72 1.4915 -7 1 5 62.71 1.03 1.4816 -2 0 8 62.72 6.07 1.4813 4 2 5 62.96 2.13 1.4763 -3 3 4 63.03 1.42 1.4748 6 2 3 63.26 1.83 1.4701 -5 3 1 64.17 8.39 1.4514 -5 3 2 65.16 1.26 1.4316 -1 3 5 65.27 4.87 1.4294 -2 2 7 65.45 2.79 1.4261 0 2 7 65.97 3.85 1.4161 -4 0 8 66.47 1.10 1.4065 -3 1 8 66.51 1.37 1.4058 7 1 4 67.21 1.93 1.3930 -7 1 6 67.68 1.93 1.3843 6 2 4 67.82 2.30 1.3818 -9 1 1 67.88 2.05 1.3807 -8 2 1 68.34 1.44 1.3726 -8 2 2 68.48 1.56 1.3701 8 2 0 69.22 1.97 1.3573 4 2 6 69.78 1.33 1.3478 -6 2 6 69.84 3.09 1.3467 -8 2 3 70.35 1.09 1.3382 9 1 1 71.97 5.18 1.3120 -2 4 1 72.22 2.22 1.3081 7 1 5 72.51 4.40 1.3036 1 3 6 73.15 1.33 1.2938 9 1 2 74.01 1.16 1.2808 5 1 7 74.26 2.71 1.2772 7 3 0 74.60 2.89 1.2722 0 4 3 74.68 2.34 1.2709 5 3 4 74.89 1.99 1.2680 4 0 8 75.94 1.82 1.2530 -4 2 8 76.32 1.76 1.2477 1 1 9 76.43 1.45 1.2462 8 2 3 76.91 2.46 1.2396 9 1 3 77.19 1.44 1.2358 -10 0 4 79.21 1.62 1.2093 10 0 2 79.38 2.59 1.2071 -5 1 9 81.81 2.97 1.1774 0 0 10 82.15 1.45 1.1733 3 1 9 83.06 1.62 1.1628 4 4 3 83.26 2.08 1.1604 -10 2 1 84.86 2.75 1.1426 -9 1 7 84.89 1.20 1.1423 -11 1 1 85.71 1.47 1.1335 -8 2 7 85.95 2.54 1.1309 2 2 9 85.95 3.69 1.1309 -3 3 8 85.99 1.16 1.1305 7 3 4 86.13 1.99 1.1290 7 1 7 86.63 2.56 1.1238 -7 3 6 86.71 1.07 1.1230 -10 2 4 86.73 3.30 1.1227 -4 4 5 86.75 1.90 1.1225 6 4 1 86.81 1.44 1.1219 6 2 7 87.25 1.09 1.1174 9 1 5 87.79 1.41 1.1119 11 1 1 87.89 1.08 1.1109 9 3 0 89.94 2.63 1.0908 -6 2 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.