Rajite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060729 Hanke K, Kupcik V, Lindqvist O Acta Crystallographica B29 (1973) 963-970 The crystal structure of CuTe2O5 Locality: synthetic CELL PARAMETERS: 6.8680 9.3290 7.6000 90.000 109.090 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.34117 0.48715 0.29408 1.000 0.637 Te 0.13182 0.19969 0.08684 1.000 0.595 Te 0.65120 0.32349 0.05685 1.000 0.585 O 0.50150 0.10560 0.32320 1.000 0.835 O 0.89560 0.18180 0.46490 1.000 0.883 O 0.31850 0.34830 0.09310 1.000 0.829 O 0.13270 0.37220 0.35600 1.000 0.975 O 0.61500 0.37260 0.50670 1.000 0.946 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 49.59818488 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.64 10.31 6.4903 1 0 0 19.03 45.72 4.6645 0 2 0 23.31 25.62 3.8167 1 1 1 23.49 19.85 3.7878 1 2 0 24.39 23.71 3.6502 -1 2 1 24.79 22.47 3.5910 0 0 2 25.93 12.31 3.4358 -1 1 2 26.60 70.25 3.3513 0 1 2 27.49 5.84 3.2452 2 0 0 27.90 8.98 3.1981 -2 1 1 28.67 49.38 3.1141 1 2 1 29.14 100.00 3.0650 2 1 0 30.49 30.85 2.9314 -2 0 2 30.87 2.11 2.8966 -1 2 2 31.35 6.14 2.8537 0 3 1 31.44 54.37 2.8455 0 2 2 32.00 52.36 2.7966 -2 1 2 32.60 88.29 2.7471 -1 3 1 33.63 1.03 2.6646 1 1 2 35.21 3.50 2.5491 2 1 1 36.19 4.09 2.4820 -2 2 2 36.80 11.24 2.4426 -1 1 3 37.66 8.93 2.3883 1 2 2 38.29 10.62 2.3508 0 3 2 38.84 4.76 2.3189 0 1 3 39.10 2.58 2.3041 2 2 1 40.16 6.49 2.2452 2 3 0 40.55 6.79 2.2245 -1 2 3 40.59 2.39 2.2226 -3 1 1 41.68 7.28 2.1671 -1 4 1 41.75 2.42 2.1634 3 0 0 43.26 16.77 2.0914 2 0 2 43.52 2.59 2.0797 -2 2 3 43.67 1.91 2.0727 1 3 2 44.08 16.41 2.0545 -3 2 1 44.39 4.48 2.0407 2 1 2 44.48 32.82 2.0370 1 4 1 44.94 5.21 2.0169 2 3 1 45.52 3.98 1.9928 1 1 3 45.63 8.38 1.9882 -3 2 2 46.02 3.41 1.9723 -1 4 2 46.25 2.93 1.9629 -1 3 3 46.26 2.82 1.9626 3 2 0 46.43 3.05 1.9559 0 4 2 47.65 10.86 1.9083 2 2 2 48.72 6.98 1.8690 1 2 3 48.75 1.64 1.8678 3 1 1 48.99 2.12 1.8592 -1 1 4 49.32 6.63 1.8478 -2 0 4 49.45 10.45 1.8432 -3 3 1 49.97 4.52 1.8251 -2 4 2 50.64 8.06 1.8024 -3 2 3 50.87 2.21 1.7948 -3 3 2 50.92 2.71 1.7932 1 5 0 51.39 6.49 1.7779 -1 5 1 51.86 19.89 1.7632 0 1 4 52.04 1.77 1.7575 -1 2 4 53.33 19.01 1.7179 -2 2 4 53.42 3.32 1.7151 -1 4 3 53.74 5.81 1.7057 1 3 3 53.80 1.93 1.7040 1 5 1 53.86 6.98 1.7022 -4 0 2 54.65 1.26 1.6794 -4 1 1 54.73 4.03 1.6773 -3 0 4 54.78 1.78 1.6757 0 2 4 54.82 2.74 1.6746 -4 1 2 55.50 1.47 1.6557 0 5 2 55.53 2.53 1.6549 2 1 3 55.54 2.54 1.6546 -3 3 3 55.68 3.01 1.6508 -3 1 4 55.85 3.49 1.6460 -2 4 3 56.22 3.49 1.6362 -2 5 1 56.32 9.14 1.6335 -3 4 1 56.63 17.91 1.6253 3 3 1 56.73 12.52 1.6226 4 0 0 56.85 1.46 1.6196 -1 3 4 56.93 3.37 1.6175 2 5 0 57.56 2.09 1.6012 1 0 4 57.63 1.82 1.5995 -3 4 2 57.65 5.95 1.5991 -4 2 2 57.67 1.72 1.5986 4 1 0 58.15 3.82 1.5863 -4 1 3 58.49 2.82 1.5781 1 1 4 58.65 1.30 1.5740 -2 5 2 59.45 6.75 1.5548 0 6 0 59.68 2.06 1.5493 1 5 2 60.28 11.41 1.5354 1 4 3 60.40 3.81 1.5325 4 2 0 60.71 1.41 1.5256 2 5 1 61.77 14.15 1.5018 -1 5 3 61.95 12.87 1.4979 -3 4 3 62.01 1.08 1.4965 -4 3 1 63.17 1.02 1.4718 -1 4 4 63.18 2.93 1.4716 0 5 3 63.87 8.71 1.4574 1 6 1 64.34 5.88 1.4479 -4 1 4 64.43 2.37 1.4461 -3 5 1 64.88 4.48 1.4371 -1 2 5 64.96 1.09 1.4355 -2 2 5 65.41 1.04 1.4268 0 6 2 65.64 2.51 1.4224 -3 5 2 66.02 3.91 1.4152 -3 1 5 66.71 1.04 1.4022 2 6 0 67.36 2.68 1.3902 2 0 4 67.98 1.89 1.3789 3 1 3 68.06 1.42 1.3776 -4 4 1 68.10 2.72 1.3768 1 5 3 68.20 1.65 1.3750 2 1 4 68.28 2.57 1.3736 -2 6 2 69.17 1.49 1.3581 -5 1 2 70.41 2.84 1.3372 3 4 2 70.49 2.88 1.3358 3 2 3 70.64 5.48 1.3335 3 5 1 70.71 5.25 1.3323 2 2 4 71.11 1.29 1.3257 -5 1 3 71.47 1.52 1.3200 1 4 4 71.67 1.73 1.3169 -5 2 2 71.99 6.43 1.3118 4 1 2 72.48 1.89 1.3040 0 3 5 72.49 1.70 1.3040 0 6 3 72.53 2.13 1.3034 -5 2 1 72.62 1.78 1.3018 1 1 5 72.71 1.72 1.3005 -3 3 5 72.77 2.87 1.2996 -1 7 1 73.66 3.79 1.2861 -3 6 1 74.44 1.66 1.2745 4 2 2 74.90 5.40 1.2679 -1 4 5 74.97 1.30 1.2668 -2 4 5 75.07 2.77 1.2654 -2 0 6 75.26 2.63 1.2626 3 6 0 75.77 2.52 1.2554 -5 1 4 75.87 1.85 1.2539 -2 1 6 75.98 2.26 1.2525 -1 0 6 76.20 2.33 1.2494 0 7 2 76.32 2.09 1.2478 2 6 2 76.59 2.47 1.2441 -5 3 1 77.13 1.19 1.2366 1 6 3 77.41 1.89 1.2328 2 7 0 77.62 1.95 1.2301 -5 3 3 78.28 2.48 1.2213 -3 1 6 78.47 1.55 1.2188 -4 5 3 78.63 1.77 1.2167 -3 6 3 78.90 2.41 1.2132 -2 7 2 79.08 3.67 1.2109 1 3 5 79.45 2.92 1.2063 -4 3 5 80.19 1.32 1.1970 0 0 6 80.21 3.80 1.1967 3 4 3 82.16 2.32 1.1732 -5 4 1 82.33 2.44 1.1712 5 2 1 83.35 1.96 1.1594 0 2 6 83.65 1.21 1.1560 -2 7 3 84.10 1.06 1.1511 0 8 1 84.37 1.31 1.1480 -4 6 2 85.49 3.28 1.1359 -3 5 5 86.26 1.17 1.1276 5 3 1 86.29 1.63 1.1273 -4 2 6 86.62 1.03 1.1239 2 7 2 86.74 2.76 1.1226 4 6 0 87.30 2.42 1.1169 3 5 3 87.65 1.11 1.1133 -5 4 4 88.07 2.32 1.1091 0 8 2 88.66 1.45 1.1032 -2 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.