Guanajuatite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080140 Atabaeva E Y, Mashkov S A, Popova S V Kristallografiya 18 (1973) 173-174 The crystal structure of a new modification of Bi2Se3-II Locality: Guanajuato, Mexico CELL PARAMETERS: 11.4910 4.0210 11.2530 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Bi 0.01200 0.25000 0.32800 1.000 1.500 Bi 0.34300 0.25000 0.53400 1.000 1.500 Se 0.06700 0.25000 0.87600 1.000 0.600 Se 0.87000 0.25000 0.55600 1.000 0.600 Se 0.21300 0.25000 0.19300 1.000 0.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 3 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 101.6220331 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.00 3.61 8.0399 1 0 1 15.42 17.86 5.7455 2 0 0 15.75 9.70 5.6265 0 0 2 17.33 21.52 5.1171 2 0 1 17.55 3.98 5.0533 1 0 2 22.11 28.44 4.0199 2 0 2 23.49 22.61 3.7865 0 1 1 24.55 66.45 3.6260 3 0 1 24.76 10.54 3.5963 1 1 1 24.97 46.04 3.5658 1 0 3 27.07 19.27 3.2944 2 1 0 28.18 26.72 3.1663 3 0 2 28.23 14.12 3.1617 2 1 1 28.37 100.00 3.1464 1 1 2 28.42 12.03 3.1409 2 0 3 31.47 99.21 2.8429 2 1 2 32.16 5.99 2.7835 4 0 1 32.65 56.49 2.7428 0 1 3 33.44 5.12 2.6800 3 0 3 33.59 36.84 2.6679 1 1 3 35.07 53.91 2.5586 4 0 2 35.53 17.36 2.5266 2 0 4 36.11 29.00 2.4876 3 1 2 38.51 19.87 2.3375 4 1 0 39.37 54.24 2.2886 4 1 1 39.51 5.71 2.2807 4 0 3 39.75 2.07 2.2674 3 0 4 39.89 12.49 2.2601 1 1 4 40.45 1.14 2.2300 3 1 3 40.86 3.11 2.2086 1 0 5 41.85 14.19 2.1586 4 1 2 42.24 22.94 2.1393 2 1 4 42.49 6.20 2.1276 5 0 2 43.17 16.71 2.0956 2 0 5 45.09 48.00 2.0105 0 2 0 45.11 6.07 2.0100 4 0 4 45.74 6.09 1.9838 4 1 3 45.95 44.74 1.9750 3 1 4 46.21 10.50 1.9646 5 1 1 46.23 29.79 1.9639 0 1 5 46.33 9.21 1.9596 5 0 3 46.82 18.54 1.9404 3 0 5 47.47 9.10 1.9152 6 0 0 47.94 1.78 1.8977 2 2 0 48.06 1.00 1.8933 0 2 2 48.20 1.10 1.8880 6 0 1 48.40 4.85 1.8805 5 1 2 48.54 5.91 1.8755 0 0 6 48.66 2.64 1.8712 2 2 1 49.23 7.43 1.8510 1 0 6 50.33 1.37 1.8130 6 0 2 50.77 5.43 1.7982 2 2 2 51.24 2.73 1.7829 2 0 6 51.59 1.94 1.7717 4 0 5 51.91 4.38 1.7616 5 1 3 52.01 15.14 1.7583 3 2 1 52.23 10.77 1.7513 1 2 3 52.35 8.53 1.7476 3 1 5 52.96 18.38 1.7291 6 1 0 53.63 5.75 1.7090 6 1 1 53.74 4.86 1.7057 6 0 3 54.03 7.78 1.6972 3 2 2 54.17 3.49 1.6933 2 2 3 56.46 2.19 1.6298 4 2 1 57.29 1.95 1.6082 3 2 3 58.28 1.47 1.5831 6 0 4 58.37 21.79 1.5808 4 2 2 58.68 7.17 1.5732 2 2 4 58.80 4.53 1.5704 4 0 6 58.81 1.52 1.5703 6 1 3 59.50 1.09 1.5536 3 1 6 59.73 10.47 1.5481 2 0 7 61.48 2.73 1.5082 4 2 3 61.58 5.93 1.5061 7 1 1 61.68 12.85 1.5039 7 0 3 62.47 1.56 1.4868 1 2 5 62.77 1.20 1.4803 1 1 7 63.39 2.89 1.4672 7 1 2 63.68 3.23 1.4613 5 2 2 63.82 2.75 1.4586 6 0 5 64.20 9.11 1.4508 2 2 5 64.50 8.90 1.4447 2 1 7 65.69 3.40 1.4215 4 2 4 65.88 3.14 1.4178 7 0 4 66.47 1.89 1.4066 0 0 8 66.65 5.32 1.4033 5 2 3 67.03 11.10 1.3962 3 2 5 67.55 5.36 1.3867 6 2 0 68.41 3.63 1.3714 0 2 6 68.42 14.82 1.3711 6 1 5 68.68 1.11 1.3666 5 1 6 68.96 4.73 1.3618 1 2 6 69.49 2.28 1.3527 8 1 0 70.06 2.48 1.3430 8 1 1 70.16 1.64 1.3414 8 0 3 70.24 2.42 1.3400 6 0 6 70.41 3.76 1.3372 7 1 4 70.61 1.76 1.3339 2 2 6 70.90 1.24 1.3292 4 2 5 71.19 16.39 1.3246 4 1 7 71.53 5.26 1.3190 1 1 8 71.64 1.28 1.3173 5 0 7 71.77 3.88 1.3152 8 1 2 72.70 3.58 1.3007 6 2 3 73.03 5.14 1.2955 1 3 2 73.16 1.08 1.2936 2 1 8 74.64 6.41 1.2715 2 3 2 74.84 3.76 1.2686 9 0 1 75.29 4.02 1.2622 0 3 3 75.48 1.15 1.2595 7 1 5 75.83 2.72 1.2546 1 3 3 76.60 1.18 1.2438 6 2 4 76.66 2.72 1.2430 1 0 9 77.06 3.62 1.2376 4 2 6 77.30 2.53 1.2343 3 3 2 77.88 8.57 1.2266 2 2 7 78.45 2.06 1.2191 8 1 4 78.79 1.86 1.2146 4 3 0 79.17 1.40 1.2099 9 1 1 79.34 5.44 1.2076 4 3 1 79.61 10.84 1.2042 7 2 3 79.68 1.28 1.2034 1 3 4 79.97 1.75 1.1997 5 0 8 80.44 4.92 1.1939 0 1 9 80.87 1.45 1.1886 3 0 9 80.98 1.62 1.1873 4 3 2 81.25 2.66 1.1840 2 3 4 81.52 5.07 1.1808 7 1 6 81.54 2.44 1.1806 6 2 5 83.36 3.79 1.1594 8 1 5 83.42 2.87 1.1587 7 2 4 83.52 1.35 1.1575 9 1 3 83.85 5.81 1.1538 3 3 4 83.96 1.77 1.1525 0 2 8 84.03 1.39 1.1517 5 3 1 84.05 4.00 1.1516 0 3 5 84.22 2.61 1.1497 5 1 8 84.81 1.65 1.1432 10 0 1 85.69 1.37 1.1337 6 0 8 86.43 2.56 1.1259 10 0 2 87.30 2.99 1.1169 9 1 4 87.40 1.67 1.1158 8 2 3 87.48 2.37 1.1150 6 2 6 88.70 1.63 1.1028 3 3 5 88.80 1.36 1.1018 5 2 7 89.03 3.33 1.0996 10 1 1 89.18 3.50 1.0981 6 3 0 89.72 1.06 1.0929 6 3 1 89.90 1.63 1.0912 6 1 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.