Butlerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110160 Fanfani L, Nunzi A, Zanazzi P F American Mineralogist 56 (1971) 751-757 The crystal structure of butlerite _database_code_amcsd 0000232 CELL PARAMETERS: 6.5249 7.3680 5.8517 90.000 108.546 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.950 S 0.38090 0.25000 0.35300 1.000 1.120 O 0.24760 0.08850 0.26970 1.000 1.630 O 0.45590 0.25000 0.60980 1.000 1.710 O 0.55870 0.25000 0.26300 1.000 3.530 OH 0.10230 0.75000 0.08860 1.000 1.510 OH 0.18440 0.01330 0.76470 1.000 2.950 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 21.19331027 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.32 8.97 6.1861 1 0 0 15.98 11.59 5.5478 0 0 1 17.76 100.00 4.9946 -1 0 1 18.73 13.26 4.7377 1 1 0 20.03 16.36 4.4319 0 1 1 24.16 1.52 3.6840 0 2 0 24.73 20.26 3.6001 1 0 1 27.58 16.09 3.2346 1 1 1 28.19 54.87 3.1652 1 2 0 28.21 1.51 3.1631 -2 0 1 28.87 2.58 3.0930 2 0 0 29.10 24.57 3.0690 0 2 1 30.76 2.20 2.9066 -2 1 1 30.85 3.89 2.8986 -1 0 2 31.37 6.20 2.8519 2 1 0 33.21 1.18 2.6974 -1 1 2 34.55 3.25 2.5960 0 1 2 34.84 5.60 2.5748 1 2 1 35.96 18.72 2.4973 -2 0 2 37.47 4.40 2.3999 -2 2 1 37.53 5.20 2.3967 2 0 1 39.48 1.07 2.2827 1 3 0 39.61 6.14 2.2753 1 0 2 40.72 1.31 2.2160 0 2 2 43.45 3.23 2.0829 -3 1 1 43.79 3.80 2.0671 -2 2 2 44.66 2.22 2.0288 1 3 1 45.13 6.93 2.0090 2 2 1 45.72 4.09 1.9844 -3 0 2 47.26 2.18 1.9234 2 3 0 47.45 1.26 1.9162 -3 1 2 48.67 2.62 1.8708 -2 0 3 48.67 2.12 1.8707 -3 2 1 49.28 3.74 1.8493 0 0 3 49.48 7.08 1.8420 0 4 0 50.72 1.55 1.8000 2 0 2 51.99 1.07 1.7588 3 0 1 52.33 1.21 1.7482 0 4 1 52.37 5.00 1.7471 -3 2 2 52.98 2.94 1.7282 -1 4 1 53.14 3.78 1.7236 -1 2 3 55.05 2.18 1.6680 -2 2 3 55.17 3.52 1.6649 -3 0 3 56.08 6.30 1.6398 1 4 1 56.46 2.34 1.6298 -4 0 1 56.57 1.14 1.6268 -3 3 1 56.94 7.30 1.6173 2 2 2 58.12 2.66 1.5872 3 2 1 58.30 3.00 1.5826 2 4 0 59.46 1.38 1.5546 -1 4 2 59.81 1.09 1.5463 -4 1 2 62.12 2.92 1.4943 1 2 3 62.67 2.24 1.4824 -2 4 2 63.72 1.52 1.4605 2 4 1 63.95 2.08 1.4558 -1 0 4 65.16 1.68 1.4317 1 4 2 65.45 2.88 1.4260 4 2 0 66.57 1.65 1.4047 -3 4 1 69.75 1.18 1.3483 3 2 2 70.30 1.06 1.3391 -1 4 3 71.94 1.47 1.3125 -2 4 3 72.42 1.33 1.3051 0 4 3 72.87 2.71 1.2980 0 2 4 78.03 2.49 1.2246 -5 2 1 78.33 1.37 1.2206 -4 4 1 79.59 1.25 1.2045 1 6 0 84.90 1.04 1.1422 -1 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.