Simonellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130116 Foresti E, Riva di Sanseverino L Atti della Accademia Nazionale dei Lincei 47 (1969) 41-54 The X-ray crystal and molecular structure of an organic mineral: simonellite, C19H24 Locality: synthetic _database_code_amcsd 0012054 CELL PARAMETERS: 9.2530 9.1240 35.9960 90.000 90.000 90.000 SPACE GROUP: Pnaa ATOM X Y Z OCCUPANCY ISO(B) C 0.09458 0.58012 0.18070 1.000 3.450 C 0.11495 0.47394 0.21374 1.000 4.070 C 0.26874 0.46425 0.22579 1.000 3.830 C 0.36318 0.40037 0.19476 1.000 3.470 C 0.56490 0.37095 0.13186 1.000 3.460 C 0.66610 0.35811 0.10416 1.000 4.060 C 0.64867 0.43797 0.07029 1.000 3.310 C 0.53031 0.52239 0.06625 1.000 3.390 C 0.29930 0.62198 0.08954 1.000 3.970 C 0.19724 0.63518 0.11755 1.000 3.550 C 0.21548 0.56019 0.15204 1.000 2.920 C 0.33539 0.47711 0.15772 1.000 2.740 C 0.44191 0.45964 0.12869 1.000 2.600 C 0.42167 0.53550 0.09458 1.000 2.980 C 0.09385 0.74048 0.19488 1.000 4.730 C -0.05379 0.54551 0.16356 1.000 5.070 C 0.76321 0.42646 0.03970 1.000 4.340 C 0.91250 0.46952 0.05351 1.000 5.950 C 0.76532 0.27374 0.02213 1.000 5.710 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 33 MAX. ABS. INTENSITY / VOLUME**2: 2.724950683 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 4.91 1.53 17.9980 0 0 2 9.83 78.97 8.9990 0 0 4 12.19 3.62 7.2627 0 1 3 13.85 30.13 6.3935 1 1 1 14.50 41.47 6.1108 1 1 2 15.68 7.96 5.6517 0 1 5 16.83 100.00 5.2675 1 1 4 18.39 52.78 4.8232 1 1 5 19.18 2.66 4.6265 2 0 0 19.34 1.56 4.5888 2 0 1 19.46 48.36 4.5620 0 2 0 19.73 4.55 4.4995 0 0 8 19.81 1.16 4.4808 2 0 2 20.08 1.05 4.4222 0 2 2 20.15 3.17 4.4075 1 1 6 21.60 2.61 4.1146 2 0 4 21.84 5.75 4.0690 0 2 4 21.86 38.08 4.0655 1 2 1 22.10 4.87 4.0220 2 1 2 22.28 19.05 3.9899 1 2 2 23.72 2.36 3.7508 2 1 4 23.89 9.99 3.7248 1 2 4 24.06 5.58 3.6990 1 1 8 24.30 5.47 3.6631 0 1 9 24.51 1.02 3.6314 0 2 6 24.87 4.86 3.5800 2 1 5 25.03 17.42 3.5573 1 2 5 26.16 3.13 3.4059 1 1 9 26.21 6.45 3.3998 2 1 6 26.37 2.61 3.3804 1 2 6 27.57 3.10 3.2352 2 2 1 27.66 1.57 3.2256 2 0 8 27.72 5.89 3.2183 2 1 7 27.85 2.85 3.2035 0 2 8 27.91 5.22 3.1967 2 2 2 28.47 1.29 3.1355 2 2 3 29.37 2.08 3.0411 2 1 8 30.18 2.00 2.9609 2 2 5 31.66 4.12 2.8259 0 2 10 31.94 1.27 2.8016 0 3 5 32.55 2.52 2.7510 1 3 4 33.42 1.22 2.6814 1 3 5 35.48 1.71 2.5298 3 2 2 37.53 1.11 2.3965 2 3 5 37.62 1.71 2.3907 1 1 14 38.47 1.66 2.3401 2 3 6 39.68 1.15 2.2714 4 0 3 40.05 1.31 2.2511 1 1 15 41.43 1.33 2.1795 3 1 11 42.01 1.40 2.1505 1 4 4 43.22 3.41 2.0930 3 1 12 44.24 2.25 2.0475 0 3 13 44.48 1.43 2.0369 3 3 6 44.80 1.65 2.0232 2 0 16 44.95 1.45 2.0168 2 4 3 46.89 1.23 1.9375 1 4 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.