Barite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040036 Jacobsen S D, Smyth J R, Swope R J, Downs R T The Canadian Mineralogist 36 (1998) 1053-1060 Rigid-body character of the SO4 groups in celestine, anglesite and barite CELL PARAMETERS: 7.1549 8.8773 5.4530 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Ba 0.15842 0.18453 0.25000 1.000 0.833 S 0.19082 0.43749 0.75000 1.000 0.705 O 0.10720 0.58700 0.75000 1.000 1.782 O 0.04980 0.31760 0.75000 1.000 1.390 O 0.31180 0.41940 0.97040 1.000 1.055 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 40.46246872 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.91 1.63 5.5708 1 1 0 20.00 13.86 4.4387 0 2 0 20.48 32.34 4.3370 1 0 1 22.82 49.69 3.8968 1 1 1 23.59 9.74 3.7718 1 2 0 24.89 26.21 3.5775 2 0 0 25.88 97.67 3.4424 0 2 1 26.87 66.37 3.3181 2 1 0 28.78 100.00 3.1020 1 2 1 31.56 51.70 2.8346 2 1 1 32.75 10.37 2.7345 1 3 0 32.85 46.46 2.7265 0 0 2 36.21 14.45 2.4805 2 2 1 36.77 1.18 2.4444 1 3 1 38.76 15.22 2.3232 0 2 2 39.11 4.81 2.3033 3 1 0 39.52 6.89 2.2802 2 3 0 40.65 1.07 2.2193 0 4 0 40.84 27.17 2.2096 1 2 2 41.65 2.79 2.1685 2 0 2 42.61 46.58 2.1218 3 1 1 42.65 36.60 2.1197 1 4 0 42.93 50.51 2.1066 2 1 2 43.00 39.96 2.1037 2 3 1 43.05 2.16 2.1009 3 2 0 44.05 20.60 2.0556 0 4 1 46.61 1.37 1.9484 2 2 2 47.07 7.84 1.9307 1 3 2 49.06 19.52 1.8569 3 3 0 51.06 3.75 1.7887 4 0 0 51.90 5.67 1.7617 1 0 3 52.03 6.09 1.7578 3 3 1 52.16 5.14 1.7535 4 1 0 52.99 4.23 1.7280 1 1 3 53.15 2.54 1.7232 1 5 0 54.56 7.74 1.6821 0 2 3 54.86 15.96 1.6735 1 4 2 55.01 3.94 1.6693 4 1 1 55.38 1.95 1.6591 4 2 0 55.96 1.35 1.6431 1 5 1 56.17 10.27 1.6374 1 2 3 57.84 9.32 1.5942 2 1 3 57.99 1.81 1.5904 2 5 0 58.12 2.81 1.5872 4 2 1 60.30 20.16 1.5348 3 3 2 60.65 9.22 1.5268 2 5 1 60.85 1.73 1.5222 2 2 3 62.06 3.92 1.4956 4 0 2 63.03 9.64 1.4748 4 1 2 63.08 4.20 1.4738 4 3 1 63.91 4.48 1.4567 1 5 2 65.35 4.90 1.4279 0 6 1 65.41 9.59 1.4269 3 1 3 65.55 5.27 1.4242 3 5 0 65.69 9.57 1.4213 2 3 3 65.90 2.21 1.4173 4 2 2 66.49 6.41 1.4062 0 4 3 66.81 9.46 1.4003 1 6 1 67.69 5.43 1.3841 5 0 1 68.04 4.98 1.3779 3 5 1 68.87 6.66 1.3633 0 0 4 68.95 2.63 1.3620 5 2 0 69.68 5.60 1.3494 4 4 1 71.08 1.16 1.3262 2 6 1 71.38 6.01 1.3214 5 2 1 72.54 1.02 1.3032 0 2 4 72.72 2.79 1.3004 0 6 2 72.81 3.25 1.2989 3 3 3 73.93 1.31 1.2821 1 2 4 74.10 1.16 1.2795 1 6 2 74.48 1.52 1.2739 2 0 4 75.28 11.15 1.2623 3 5 2 75.31 2.42 1.2620 4 1 3 75.38 6.23 1.2610 2 1 4 77.79 2.39 1.2277 4 5 1 77.97 1.20 1.2254 4 2 3 78.38 1.64 1.2200 1 3 4 78.50 4.56 1.2184 5 2 2 78.59 1.05 1.2172 1 7 1 79.73 4.70 1.2027 5 4 0 80.20 3.13 1.1969 2 5 3 80.32 4.06 1.1953 2 7 0 80.55 2.26 1.1925 6 0 0 82.36 1.86 1.1709 4 3 3 82.64 1.18 1.1676 2 7 1 84.42 2.12 1.1475 0 6 3 84.50 7.32 1.1466 1 4 4 85.75 3.36 1.1330 1 6 3 86.34 4.05 1.1268 6 2 1 86.57 2.78 1.1244 5 0 3 86.89 2.89 1.1210 3 5 3 88.01 2.76 1.1097 0 8 0 88.43 2.74 1.1055 4 4 3 88.95 5.82 1.1004 5 4 2 89.10 5.85 1.0989 3 3 4 89.31 4.15 1.0968 3 7 1 89.53 5.13 1.0947 2 7 2 89.76 2.29 1.0926 6 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.