Parabutlerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110161 Borene J Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 93 (1970) 185-189 Structure cristalline de la parabutlerite _database_code_amcsd 0012131 CELL PARAMETERS: 7.4185 20.0720 7.2280 90.000 90.000 90.000 SPACE GROUP: Pmnb ATOM X Y Z OCCUPANCY ISO(B) Fe -0.00010 0.12470 0.78850 1.000 1.123 S 0.25000 0.12260 0.42360 1.000 1.225 S 0.75000 0.12690 0.15870 1.000 0.944 O 0.08770 0.13830 0.53440 1.000 2.254 O -0.08840 0.11420 0.04790 1.000 3.502 O 0.25000 0.16440 0.26170 1.000 3.323 O 0.25000 0.05170 0.38330 1.000 6.455 O 0.75000 0.08240 0.31600 1.000 3.178 O 0.75000 0.19700 0.20990 1.000 7.095 OH 0.25000 0.12540 0.88140 1.000 3.195 OH 0.75000 0.12310 0.69570 1.000 1.632 Wa 0.01050 0.02260 0.76710 1.000 4.552 Wa -0.01340 0.22650 0.82090 1.000 4.342 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 18 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 18.20854737 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.11 29.26 5.8652 0 2 1 17.13 1.88 5.1770 1 0 1 17.67 100.00 5.0180 0 4 0 17.69 23.62 5.0130 1 1 1 18.07 1.48 4.9100 0 3 1 21.71 9.75 4.0944 1 3 1 23.99 3.99 3.7092 2 0 0 24.63 22.50 3.6140 0 0 2 25.04 5.44 3.5568 0 1 2 27.39 5.96 3.2564 2 1 1 27.82 12.37 3.2072 1 1 2 28.13 3.20 3.1724 1 5 1 28.47 87.84 3.1349 2 2 1 28.88 6.36 3.0910 1 2 2 29.42 3.18 3.0359 0 6 1 29.96 1.13 2.9828 2 4 0 30.59 6.10 2.9226 1 3 2 34.65 6.87 2.5885 2 0 2 34.95 3.80 2.5672 2 1 2 35.55 2.94 2.5255 1 5 2 35.79 20.05 2.5090 0 8 0 37.60 3.24 2.3922 0 1 3 37.85 1.61 2.3767 1 8 0 38.31 3.09 2.3493 2 6 1 38.42 7.21 2.3428 0 2 3 38.63 1.10 2.3307 1 6 2 39.76 4.54 2.2668 0 3 3 41.58 1.08 2.1720 0 4 3 42.03 1.99 2.1499 1 7 2 42.42 1.43 2.1311 0 9 1 43.55 3.71 2.0782 2 8 0 43.93 1.79 2.0610 0 8 2 44.22 1.09 2.0482 1 9 1 44.63 1.85 2.0304 3 1 2 45.10 2.59 2.0103 2 1 3 45.35 1.02 1.9999 3 2 2 45.81 3.68 1.9808 2 2 3 46.45 2.14 1.9551 0 6 3 46.52 1.94 1.9520 3 3 2 46.98 8.40 1.9340 0 10 1 49.12 8.82 1.8546 4 0 0 49.41 1.37 1.8446 0 7 3 49.58 1.00 1.8387 1 9 2 50.67 5.48 1.8016 2 8 2 50.73 1.41 1.7997 0 1 4 51.69 2.42 1.7683 4 2 1 52.61 3.00 1.7396 4 4 0 53.43 9.31 1.7149 2 10 1 54.89 3.94 1.6727 0 12 0 55.71 5.86 1.6500 4 0 2 55.91 1.56 1.6445 4 1 2 56.20 1.40 1.6367 0 9 3 56.66 2.28 1.6245 2 0 4 56.86 6.38 1.6192 2 1 4 58.46 2.04 1.5786 2 3 4 58.92 2.28 1.5675 4 4 2 59.84 1.83 1.5455 2 4 4 59.99 3.01 1.5422 0 10 3 61.59 1.87 1.5059 2 5 4 62.25 2.96 1.4914 4 8 0 64.01 1.33 1.4546 0 11 3 64.03 2.26 1.4541 4 2 3 66.11 2.24 1.4134 2 7 4 66.56 1.67 1.4049 2 12 2 68.00 2.17 1.3786 4 8 2 68.85 1.84 1.3636 2 8 4 69.91 1.12 1.3455 4 6 3 70.33 2.60 1.3386 4 10 1 71.90 2.11 1.3131 2 9 4 76.73 1.41 1.2421 4 12 0 78.90 1.58 1.2133 2 11 4 79.17 2.14 1.2098 6 2 1 81.10 1.62 1.1858 4 10 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.