Hillebrandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110067 Dai Y S, Post J E American Mineralogist 80 (1995) 841-844 Crystal structure of hillebrandite: A natural analogue of calcium silicate hydrate (CSH) phases in Portland cement _database_code_amcsd 0001745 CELL PARAMETERS: 3.6430 16.3140 11.8230 90.000 90.000 90.000 SPACE GROUP: Cmc2_1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.21640 0.06400 1.000 1.082 Ca 0.50000 0.39920 -0.04790 1.000 0.900 Ca 0.50000 0.04900 0.18880 1.000 0.932 Si 0.43000 0.08630 -0.10190 0.500 0.869 Si 0.50000 0.37270 0.21340 0.500 0.632 OH 0.00000 0.30910 -0.08120 1.000 1.105 O 0.50000 0.12590 0.01980 1.000 1.026 O 0.50000 0.46370 0.13800 1.000 1.895 O 0.50000 0.29640 0.12510 1.000 1.500 O 0.00000 0.48900 -0.11230 1.000 0.790 OH 0.00000 0.13700 0.23610 1.000 1.026 O 0.36400 0.13280 -0.20500 0.500 1.105 O 0.00000 0.11000 -0.12700 0.500 1.105 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 11.26818944 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.85 15.13 8.1570 0 2 0 13.19 3.39 6.7141 0 2 1 14.99 6.37 5.9115 0 0 2 18.54 34.71 4.7867 0 2 2 21.79 10.37 4.0785 0 4 0 25.05 1.19 3.5554 1 1 0 25.10 10.82 3.5485 0 2 3 26.17 1.88 3.4048 1 1 1 26.55 25.00 3.3570 0 4 2 29.31 9.11 3.0468 1 1 2 29.51 20.84 3.0266 1 3 0 30.24 11.83 2.9557 0 0 4 30.49 100.00 2.9321 1 3 1 31.57 25.70 2.8341 0 4 3 32.21 27.06 2.7789 0 2 4 32.94 2.88 2.7190 0 6 0 33.26 7.97 2.6940 1 3 2 33.83 7.71 2.6498 0 6 1 33.96 7.48 2.6399 1 1 3 36.37 4.06 2.4702 0 6 2 37.47 3.67 2.4004 1 3 3 37.58 12.05 2.3933 0 4 4 37.79 8.93 2.3807 1 5 1 39.65 2.55 2.2729 1 1 4 39.69 13.68 2.2711 0 2 5 40.11 19.96 2.2479 1 5 2 42.76 1.90 2.1146 1 3 4 43.76 16.37 2.0687 1 5 3 45.32 1.14 2.0011 0 6 4 46.06 2.47 1.9705 0 0 6 46.10 15.23 1.9689 1 1 5 46.91 14.44 1.9367 1 7 1 47.14 1.42 1.9278 0 8 2 47.47 2.43 1.9154 0 2 6 48.49 17.65 1.8773 1 5 4 48.88 1.95 1.8633 1 3 5 48.88 10.19 1.8631 1 7 2 50.08 24.06 1.8215 2 0 0 50.38 1.79 1.8111 0 8 3 51.20 1.26 1.7843 0 6 5 52.04 10.94 1.7572 1 7 3 52.57 1.11 1.7407 2 0 2 53.14 8.46 1.7235 1 1 6 53.85 2.73 1.7024 2 2 2 54.11 2.27 1.6948 1 5 5 54.68 2.21 1.6785 0 8 4 55.57 3.78 1.6539 0 2 7 55.66 3.55 1.6514 1 3 6 56.25 8.82 1.6353 1 7 4 56.72 5.30 1.6229 1 9 0 57.57 2.38 1.6010 2 4 2 58.71 7.65 1.5726 0 10 2 59.02 1.87 1.5650 1 9 2 59.21 2.14 1.5605 0 4 7 59.62 2.90 1.5507 2 0 4 59.90 5.64 1.5443 0 8 5 60.41 4.97 1.5323 2 4 3 60.80 5.58 1.5234 2 2 4 61.52 1.87 1.5074 0 10 3 61.81 1.66 1.5011 2 6 1 61.83 2.12 1.5006 1 9 3 63.03 6.11 1.4749 1 3 7 64.26 3.73 1.4495 2 4 4 65.00 2.48 1.4347 0 6 7 65.63 1.13 1.4226 1 9 4 65.71 3.65 1.4209 2 2 5 68.79 2.78 1.3647 1 1 8 69.09 1.05 1.3595 0 12 0 69.61 1.77 1.3506 0 12 1 70.36 1.47 1.3380 1 9 5 70.39 1.17 1.3376 2 0 6 70.97 1.60 1.3280 1 3 8 71.16 3.05 1.3249 0 12 2 71.47 1.06 1.3199 2 2 6 73.78 1.32 1.2843 2 8 3 74.43 1.07 1.2746 2 6 5 75.25 1.27 1.2628 1 5 8 75.68 1.30 1.2566 0 10 6 76.47 1.36 1.2457 1 11 4 78.04 2.06 1.2245 2 2 7 79.54 1.07 1.2051 1 3 9 80.73 4.06 1.1904 2 10 2 80.94 1.26 1.1878 1 11 5 81.16 1.05 1.1851 3 3 0 81.16 1.05 1.1851 2 4 7 81.35 3.31 1.1828 0 6 9 81.65 2.69 1.1792 3 3 1 81.76 2.99 1.1779 2 8 5 83.19 1.03 1.1613 2 10 3 85.46 1.23 1.1361 1 13 3 86.31 2.28 1.1271 2 6 7 86.34 2.66 1.1269 1 11 6 86.81 3.23 1.1219 1 1 10 87.23 1.47 1.1175 3 5 2 89.74 3.14 1.0927 1 9 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.