Parabutlerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070547 Borene J Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 93 (1970) 185-189 Structure cristalline de la parabutlerite CELL PARAMETERS: 7.3960 20.0510 7.2270 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 1.120 S 0.25000 0.12260 0.42360 1.000 1.221 S 0.75000 0.12690 0.15870 1.000 0.941 O 0.08770 0.13830 0.53440 1.000 2.249 O -0.08840 0.11420 0.04790 1.000 3.494 O 0.25000 0.16440 0.26170 1.000 3.315 O 0.25000 0.05170 0.38330 1.000 6.430 O 0.75000 0.08240 0.31600 1.000 3.171 O 0.75000 0.19700 0.20990 1.000 7.074 OH 0.25000 0.12540 0.88140 1.000 3.188 OH 0.75000 0.12310 0.69570 1.000 1.629 Wa 0.01050 0.02260 0.76710 1.000 4.538 Wa -0.01340 0.22650 0.82090 1.000 4.332 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: 18.31532029 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.11 29.30 5.8626 0 2 1 17.15 1.88 5.1690 1 0 1 17.69 100.00 5.0128 0 4 0 17.72 23.59 5.0053 1 1 1 18.08 1.48 4.9069 0 3 1 21.74 9.74 4.0889 1 3 1 24.07 3.98 3.6980 2 0 0 24.64 22.56 3.6135 0 0 2 25.04 5.45 3.5562 0 1 2 27.46 5.93 3.2486 2 1 1 27.84 12.38 3.2050 1 1 2 28.16 3.20 3.1685 1 5 1 28.54 87.49 3.1277 2 2 1 28.91 6.36 3.0888 1 2 2 29.45 3.19 3.0332 0 6 1 30.03 1.12 2.9759 2 4 0 30.61 6.10 2.9204 1 3 2 34.71 6.86 2.5845 2 0 2 35.01 3.79 2.5633 2 1 2 35.58 2.94 2.5234 1 5 2 35.83 20.03 2.5064 0 8 0 37.61 3.25 2.3918 0 1 3 37.90 1.61 2.3738 1 8 0 38.38 3.08 2.3452 2 6 1 38.43 7.23 2.3423 0 2 3 38.67 1.10 2.3287 1 6 2 39.77 4.55 2.2663 0 3 3 41.59 1.08 2.1713 0 4 3 42.07 1.99 2.1480 1 7 2 42.46 1.43 2.1290 0 9 1 43.63 3.70 2.0747 2 8 0 43.97 1.79 2.0595 0 8 2 44.27 1.08 2.0459 1 9 1 44.73 1.84 2.0261 3 1 2 45.15 2.58 2.0083 2 1 3 45.45 1.01 1.9958 3 2 2 45.86 3.68 1.9788 2 2 3 46.47 2.14 1.9542 0 6 3 46.62 1.93 1.9481 3 3 2 47.03 8.40 1.9321 0 10 1 49.28 8.74 1.8490 4 0 0 49.43 1.37 1.8437 0 7 3 49.63 1.00 1.8370 1 9 2 50.73 1.42 1.7995 0 1 4 50.74 5.47 1.7993 2 8 2 51.85 2.40 1.7634 4 2 1 52.77 2.98 1.7347 4 4 0 53.51 9.29 1.7125 2 10 1 54.95 3.93 1.6709 0 12 0 55.85 5.82 1.6460 4 0 2 56.06 1.55 1.6405 4 1 2 56.24 1.40 1.6356 0 9 3 56.70 2.28 1.6234 2 0 4 56.91 6.38 1.6181 2 1 4 58.51 2.04 1.5775 2 3 4 59.07 2.26 1.5639 4 4 2 59.89 1.83 1.5444 2 4 4 60.03 3.01 1.5411 0 10 3 61.64 1.87 1.5047 2 5 4 62.41 2.94 1.4879 4 8 0 64.06 1.33 1.4536 0 11 3 64.17 2.25 1.4513 4 2 3 66.17 2.24 1.4123 2 7 4 66.65 1.67 1.4032 2 12 2 68.16 2.15 1.3758 4 8 2 68.92 1.84 1.3625 2 8 4 70.06 1.11 1.3431 4 6 3 70.49 2.58 1.3359 4 10 1 71.97 2.11 1.3120 2 9 4 76.90 1.41 1.2397 4 12 0 78.98 1.58 1.2123 2 11 4 79.45 2.12 1.2063 6 2 1 81.27 1.62 1.1838 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.