Kawazulite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130067 Nakajima S Journal of Physics and Chemistry of Solids 24 (1963) 479-485 The crystal structure of Bi2Te3-xSex Locality: synthetic _database_code_amcsd 0013193 CELL PARAMETERS: 4.2650 4.2650 29.7000 90.000 90.000 120.000 SPACE GROUP: R-3m ATOM X Y Z OCCUPANCY ISO(B) Bi 0.00000 0.00000 0.39580 1.000 1.850 Te 0.00000 0.00000 0.00000 0.667 1.850 Se 0.00000 0.00000 0.00000 0.333 1.850 Te 0.00000 0.00000 0.21180 0.667 1.850 Se 0.00000 0.00000 0.21180 0.333 1.850 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 27 MAX. ABS. INTENSITY / VOLUME**2: 451.5505908 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.93 13.73 9.9000 0 0 3 17.92 8.77 4.9500 0 0 6 24.28 7.80 3.6654 1 0 1 26.96 3.26 3.3070 1 0 4 28.46 100.00 3.1366 0 1 5 34.25 6.66 2.6184 0 1 8 38.91 34.69 2.3146 1 0 10 41.42 3.93 2.1797 0 1 11 42.39 32.44 2.1325 1 1 0 43.41 1.72 2.0847 1 1 3 45.83 5.29 1.9800 0 0 15 46.36 4.10 1.9585 1 1 6 46.75 5.79 1.9430 1 0 13 49.45 1.07 1.8432 0 2 1 51.84 15.71 1.7635 2 0 5 55.40 1.68 1.6586 1 0 16 55.58 1.40 1.6535 2 0 8 55.71 1.84 1.6500 0 0 18 58.89 8.56 1.5683 0 2 10 60.76 1.07 1.5243 2 0 11 64.19 9.63 1.4510 1 1 15 64.93 1.80 1.4362 0 2 13 68.05 2.67 1.3778 0 1 20 69.12 10.97 1.3590 1 2 5 72.31 1.07 1.3067 1 2 8 72.42 4.19 1.3050 1 1 18 75.20 6.91 1.2634 2 1 10 77.53 3.78 1.2312 3 0 0 78.46 2.29 1.2190 0 1 23 80.65 1.63 1.1912 2 1 13 83.54 1.28 1.1573 2 0 20 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.