Scottyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141116 Yang H, Downs R T, Evans S H, Pinch W W American Mineralogist 98 (2013) 478-484 Scottyite, the natural analog of synthetic BaCu2Si2O7, a new mineral from the Wessels mine, Kalahari Manganese Fields, South Africa Locality: Wessels mine, Kalahari Manganese Fields, South Africa _database_code_amcsd 0019774 CELL PARAMETERS: 6.8460 13.1440 6.8770 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Ba 0.01303 0.25000 0.45688 1.000 0.766 Cu 0.27762 0.00417 0.20631 1.000 0.564 Si 0.49765 0.13406 0.52716 1.000 0.450 O 0.40440 0.25000 0.51670 1.000 0.687 O 0.17250 0.13370 0.13060 1.000 0.821 O 0.55900 0.11210 0.74860 1.000 0.876 O 0.31730 0.05960 0.46580 1.000 0.616 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 46.67605168 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.54 5.27 6.0934 0 1 1 18.29 3.36 4.8518 1 0 1 19.50 1.74 4.5516 1 1 1 22.78 54.75 3.9033 1 2 1 24.08 2.86 3.6951 0 3 1 25.91 3.25 3.4385 0 0 2 26.03 1.85 3.4230 2 0 0 26.92 1.39 3.3125 2 1 0 27.14 20.74 3.2860 0 4 0 29.06 9.42 3.0727 1 0 2 29.14 2.69 3.0644 2 0 1 29.31 70.05 3.0467 0 2 2 29.42 100.00 3.0359 2 2 0 29.86 12.17 2.9920 1 1 2 32.16 7.55 2.7835 1 2 2 32.23 7.68 2.7773 2 2 1 32.92 61.76 2.7207 1 4 1 35.69 7.49 2.5157 1 3 2 35.76 9.84 2.5111 2 3 1 36.60 2.23 2.4555 0 5 1 37.06 37.56 2.4259 2 0 2 37.96 2.01 2.3705 2 4 0 38.97 3.83 2.3113 1 5 1 39.92 6.26 2.2582 0 1 3 40.18 1.58 2.2443 1 4 2 40.24 1.42 2.2411 2 4 1 41.70 4.75 2.1659 3 0 1 42.14 1.69 2.1446 1 1 3 42.29 1.93 2.1371 3 1 1 42.60 1.38 2.1223 2 3 2 43.40 1.02 2.0849 2 5 0 43.87 7.58 2.0638 1 2 3 44.02 11.10 2.0570 3 2 1 44.61 1.35 2.0311 0 3 3 45.40 2.71 1.9975 1 5 2 45.43 10.34 1.9966 1 6 1 45.46 1.19 1.9952 2 5 1 46.53 24.31 1.9517 2 4 2 46.79 1.49 1.9416 3 3 1 47.75 1.67 1.9047 2 0 3 47.84 1.70 1.9014 3 0 2 48.28 3.32 1.8850 2 1 3 48.37 6.31 1.8818 3 1 2 49.32 14.27 1.8476 0 6 2 49.39 16.50 1.8451 2 6 0 49.93 1.12 1.8265 3 2 2 50.33 4.88 1.8129 1 4 3 50.47 10.64 1.8084 3 4 1 51.21 3.83 1.7837 1 6 2 52.38 4.47 1.7468 2 3 3 53.00 1.89 1.7277 0 5 3 53.28 4.25 1.7192 0 0 4 53.54 7.33 1.7115 4 0 0 55.07 4.20 1.6675 1 0 4 55.55 7.66 1.6542 1 1 4 55.87 1.91 1.6457 3 4 2 55.97 11.01 1.6430 0 8 0 56.94 1.40 1.6173 3 0 3 56.98 5.50 1.6163 1 2 4 57.21 1.83 1.6102 4 2 1 57.52 1.73 1.6022 1 7 2 59.30 3.46 1.5584 1 3 4 59.39 1.57 1.5562 1 8 1 59.95 3.15 1.5430 1 6 3 59.98 4.07 1.5424 2 5 3 60.07 8.48 1.5402 3 6 1 60.80 1.19 1.5233 0 4 4 61.04 3.85 1.5179 4 4 0 62.04 4.66 1.4960 2 2 4 62.21 9.58 1.4922 4 2 2 62.46 3.84 1.4870 1 4 4 62.68 4.60 1.4823 4 4 1 64.11 1.66 1.4526 0 7 3 64.19 9.96 1.4510 3 4 3 64.29 2.02 1.4489 1 8 2 66.39 1.18 1.4081 1 5 4 68.73 3.78 1.3657 3 1 4 69.04 13.22 1.3604 2 8 2 70.00 2.93 1.3441 3 2 4 70.41 1.22 1.3372 2 7 3 70.48 1.17 1.3360 3 7 2 71.05 1.61 1.3268 1 6 4 71.53 1.06 1.3190 1 9 2 71.74 1.84 1.3157 5 2 1 71.96 1.95 1.3123 0 3 5 72.18 2.16 1.3088 4 3 3 75.60 1.41 1.2578 2 6 4 75.76 3.52 1.2556 4 6 2 76.39 2.58 1.2468 1 7 4 76.66 6.21 1.2431 5 4 1 77.79 5.39 1.2278 0 10 2 77.85 3.95 1.2270 2 10 0 77.98 3.64 1.2253 2 3 5 78.48 2.63 1.2187 0 5 5 78.60 1.33 1.2171 3 5 4 78.70 1.48 1.2159 4 5 3 78.93 1.34 1.2129 4 0 4 80.94 1.30 1.1878 0 8 4 81.15 3.81 1.1853 4 8 0 82.40 1.15 1.1703 1 8 4 83.00 1.49 1.1635 3 6 4 83.09 1.27 1.1624 4 6 3 83.56 3.02 1.1571 5 2 3 84.36 2.06 1.1481 2 5 5 84.66 1.21 1.1449 5 6 1 86.39 2.97 1.1263 1 1 6 86.59 1.31 1.1242 6 2 0 86.64 1.69 1.1237 3 10 1 87.57 1.32 1.1141 1 2 6 88.03 1.46 1.1095 6 2 1 89.13 2.03 1.0986 1 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.