Jurbanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130817 Sabelli C Zeitschrift fur Kristallographie 173 (1985) 33-39 Refinement of the crystal structure of jurbanite, Al(SO4)(OH)*5H2O Locality: Cetine mine, Tuscany, Italy _database_code_amcsd 0010939 CELL PARAMETERS: 8.4230 12.5250 8.1720 90.000 102.100 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Al 0.11580 0.51060 0.15360 1.000 1.260 S 0.13580 0.81510 0.78660 1.000 1.380 O 0.18990 0.71230 0.72490 1.000 2.280 O 0.07890 0.88420 0.63950 1.000 2.540 O 0.27730 0.86750 0.89680 1.000 2.070 O 0.00690 0.80000 0.87840 1.000 1.910 Oh 0.03250 0.40750 -0.00420 1.000 1.330 Ow 0.25690 0.41750 0.30030 1.000 2.320 Ow 0.19320 0.62880 0.29160 1.000 2.280 Ow -0.03460 0.48140 0.29290 1.000 1.570 Ow 0.28900 0.53160 0.03670 1.000 1.400 Ow 0.02230 0.80270 0.31430 1.000 2.540 H 0.00100 0.34500 0.01300 1.000 4.000 H 0.23800 0.40000 0.41000 1.000 4.000 H 0.35400 0.38300 0.29000 1.000 4.000 H 0.13600 0.68800 0.31000 1.000 4.000 H 0.29900 0.64300 0.35400 1.000 4.000 H -0.10000 0.52000 0.35500 1.000 4.000 H -0.09000 0.41000 0.28500 1.000 4.000 H 0.39500 0.55700 0.08000 1.000 4.000 H 0.32000 0.47800 -0.04000 1.000 4.000 H -0.09700 0.80000 0.29000 1.000 4.000 H 0.04500 0.81800 0.42400 1.000 4.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 11 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 3.299056044 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.86 42.25 6.8815 1 1 0 13.14 64.51 6.7364 0 1 1 13.73 1.66 6.4503 -1 0 1 14.14 3.39 6.2625 0 2 0 15.45 57.27 5.7345 -1 1 1 17.00 7.53 5.2146 1 0 1 17.79 33.20 4.9850 1 2 0 18.00 52.85 4.9290 0 2 1 18.43 5.23 4.8140 1 1 1 19.76 73.46 4.4932 -1 2 1 22.18 53.79 4.0073 1 2 1 22.25 61.67 3.9952 0 0 2 22.73 72.03 3.9119 2 1 0 23.24 42.83 3.8273 -2 1 1 23.37 24.26 3.8063 0 1 2 23.71 6.05 3.7523 -1 1 2 23.90 100.00 3.7239 1 3 0 24.05 31.17 3.7003 0 3 1 25.41 2.69 3.5049 -1 3 1 25.89 1.19 3.4407 2 2 0 26.46 16.45 3.3682 0 2 2 27.31 2.09 3.2660 2 1 1 27.37 3.49 3.2591 1 3 1 27.66 7.93 3.2252 -2 0 2 27.71 6.54 3.2190 1 1 2 28.58 21.56 3.1233 -2 1 2 30.40 1.80 2.9408 1 2 2 30.54 1.54 2.9268 1 4 0 30.67 6.67 2.9154 0 4 1 30.88 24.03 2.8957 -2 3 1 30.98 14.45 2.8865 0 3 2 31.19 2.70 2.8673 -2 2 2 31.24 13.18 2.8627 -1 3 2 32.99 12.59 2.7155 -3 1 1 33.11 2.89 2.7057 -1 0 3 34.11 1.39 2.6284 2 3 1 34.42 9.02 2.6052 0 1 3 34.44 20.31 2.6037 1 3 2 35.16 26.05 2.5526 2 1 2 35.16 6.92 2.5523 -2 3 2 35.71 2.85 2.5143 3 2 0 36.03 3.11 2.4925 2 4 0 36.32 7.04 2.4732 -3 1 2 36.66 3.73 2.4510 0 2 3 36.69 8.15 2.4497 -1 4 2 36.78 6.84 2.4437 3 0 1 36.85 2.96 2.4391 -2 1 3 37.36 15.43 2.4070 2 2 2 37.53 2.47 2.3966 1 5 0 38.47 1.43 2.3401 -3 2 2 39.28 3.14 2.2938 3 3 0 39.50 2.65 2.2814 1 4 2 40.14 2.22 2.2466 -2 4 2 40.16 4.25 2.2455 0 3 3 40.80 1.38 2.2115 2 3 2 41.84 2.41 2.1593 -3 3 2 42.02 9.89 2.1501 -3 0 3 42.30 6.64 2.1365 -2 3 3 42.52 1.36 2.1260 -2 5 1 42.60 6.44 2.1223 0 5 2 42.67 4.10 2.1191 -3 1 3 42.80 3.55 2.1128 -1 5 2 42.88 14.39 2.1090 3 3 1 43.35 3.51 2.0875 0 6 0 43.86 3.27 2.0643 3 4 0 44.56 3.21 2.0336 -3 2 3 44.67 1.31 2.0288 0 4 3 44.79 1.89 2.0235 1 6 0 44.88 1.77 2.0197 0 6 1 44.98 1.64 2.0152 -1 1 4 45.03 10.20 2.0132 2 5 1 45.11 3.00 2.0098 -4 0 2 45.26 6.88 2.0036 2 4 2 45.30 8.98 2.0020 1 5 2 45.49 3.15 1.9938 -4 2 1 45.72 3.62 1.9844 -4 1 2 45.87 2.14 1.9784 -2 5 2 46.01 1.10 1.9727 0 1 4 46.21 1.14 1.9647 3 2 2 46.21 4.83 1.9646 -3 4 2 46.64 1.06 1.9474 -2 4 3 46.80 2.42 1.9413 -1 2 4 47.18 4.61 1.9265 3 4 1 47.57 1.28 1.9115 -3 3 3 47.86 13.09 1.9007 1 4 3 48.52 1.41 1.8761 -2 2 4 49.25 2.75 1.8502 0 6 2 49.43 1.77 1.8439 -1 6 2 50.18 1.70 1.8181 4 2 1 50.55 12.52 1.8055 -4 1 3 51.40 1.00 1.7776 -3 5 2 51.68 9.60 1.7688 1 6 2 52.20 1.17 1.7524 -2 6 2 52.22 7.80 1.7517 -4 2 3 52.32 2.79 1.7485 1 7 0 53.05 4.40 1.7263 3 4 2 53.12 1.93 1.7242 -1 7 1 53.20 2.36 1.7217 3 1 3 53.44 3.48 1.7146 2 4 3 54.92 2.33 1.6719 -4 3 3 55.15 3.38 1.6653 -2 4 4 55.68 1.09 1.6509 2 1 4 56.04 1.36 1.6411 2 7 0 56.34 1.04 1.6330 4 2 2 56.47 2.31 1.6296 2 6 2 56.58 4.73 1.6268 -5 2 1 57.24 4.12 1.6095 2 2 4 57.43 1.64 1.6047 3 3 3 57.79 3.18 1.5953 3 5 2 58.12 1.13 1.5872 3 6 1 58.30 6.63 1.5827 -1 5 4 58.55 1.54 1.5764 -4 4 3 58.56 2.53 1.5763 1 7 2 58.71 3.39 1.5727 1 6 3 59.16 2.16 1.5616 -4 2 4 59.34 1.13 1.5573 -2 2 5 60.42 2.73 1.5322 5 3 0 60.63 1.49 1.5273 -3 0 5 61.83 4.50 1.5004 -2 3 5 61.88 1.23 1.4995 1 8 1 61.96 1.31 1.4977 -3 6 3 62.71 1.96 1.4816 -4 6 1 63.01 2.04 1.4753 2 7 2 63.46 1.64 1.4659 4 6 0 63.51 6.03 1.4647 3 1 4 63.80 1.22 1.4589 -2 8 1 64.30 1.88 1.4488 -1 4 5 64.55 1.15 1.4437 3 7 1 65.93 1.10 1.4169 -5 1 4 66.86 1.55 1.3994 4 3 3 67.15 1.89 1.3941 -6 1 1 67.57 2.03 1.3863 1 6 4 67.59 1.19 1.3859 2 1 5 68.13 1.23 1.3763 5 5 0 68.33 1.49 1.3727 -3 4 5 68.99 1.58 1.3612 2 2 5 70.11 1.68 1.3422 2 8 2 70.28 1.34 1.3394 -4 3 5 72.96 1.29 1.2966 4 1 4 73.48 1.41 1.2888 -4 4 5 73.69 1.22 1.2856 5 0 3 74.24 1.17 1.2775 -4 7 3 74.32 1.71 1.2763 4 2 4 74.68 1.09 1.2709 3 5 4 75.98 1.33 1.2525 0 10 0 76.93 1.02 1.2393 -5 5 4 77.01 1.16 1.2383 1 10 0 77.43 1.97 1.2326 -3 6 5 78.08 2.66 1.2239 -6 5 1 79.42 1.16 1.2067 -1 7 5 80.27 1.57 1.1959 -2 7 5 80.28 1.15 1.1959 2 0 6 81.80 1.62 1.1774 -7 2 2 82.14 1.36 1.1734 -5 7 3 84.48 1.70 1.1468 -5 8 1 85.40 1.55 1.1368 0 1 7 85.81 1.26 1.1324 7 3 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.