Scottyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160006 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: 6.8693 13.1923 6.9006 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: 46.14445698 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.49 5.26 6.1146 0 1 1 18.22 3.35 4.8684 1 0 1 19.44 1.74 4.5673 1 1 1 22.70 54.71 3.9170 1 2 1 24.00 2.86 3.7084 0 3 1 25.82 3.25 3.4503 0 0 2 25.94 1.85 3.4346 2 0 0 26.82 1.39 3.3238 2 1 0 27.04 20.73 3.2981 0 4 0 28.96 9.42 3.0832 1 0 2 29.04 2.69 3.0748 2 0 1 29.21 70.05 3.0573 0 2 2 29.32 100.00 3.0464 2 2 0 29.76 12.17 3.0023 1 1 2 32.04 7.55 2.7932 1 2 2 32.12 7.68 2.7869 2 2 1 32.80 61.82 2.7305 1 4 1 35.56 7.50 2.5245 1 3 2 35.63 9.86 2.5199 2 3 1 36.46 2.23 2.4645 0 5 1 36.93 37.58 2.4342 2 0 2 37.82 2.01 2.3789 2 4 0 38.82 3.84 2.3197 1 5 1 39.78 6.27 2.2660 0 1 3 40.03 1.58 2.2523 1 4 2 40.09 1.42 2.2490 2 4 1 41.55 4.76 2.1732 3 0 1 41.98 1.70 2.1520 1 1 3 42.14 1.94 2.1443 3 1 1 42.44 1.38 2.1297 2 3 2 43.24 1.03 2.0924 2 5 0 43.71 7.59 2.0709 1 2 3 43.86 11.11 2.0641 3 2 1 44.45 1.34 2.0382 0 3 3 45.23 2.72 2.0047 1 5 2 45.25 10.36 2.0038 1 6 1 45.29 1.19 2.0023 2 5 1 46.36 24.37 1.9585 2 4 2 46.62 1.49 1.9483 3 3 1 47.58 1.68 1.9112 2 0 3 47.67 1.70 1.9079 3 0 2 48.11 3.33 1.8915 2 1 3 48.19 6.32 1.8882 3 1 2 49.13 14.32 1.8542 0 6 2 49.20 16.56 1.8518 2 6 0 49.75 1.12 1.8327 3 2 2 50.14 4.89 1.8193 1 4 3 50.28 10.66 1.8147 3 4 1 51.02 3.84 1.7902 1 6 2 52.18 4.48 1.7528 2 3 3 52.80 1.90 1.7338 0 5 3 53.09 4.26 1.7251 0 0 4 53.35 7.35 1.7173 4 0 0 54.87 4.22 1.6732 1 0 4 55.35 7.68 1.6599 1 1 4 55.66 1.92 1.6514 3 4 2 55.74 11.05 1.6490 0 8 0 56.73 1.40 1.6228 3 0 3 56.76 5.53 1.6218 1 2 4 57.00 1.83 1.6157 4 2 1 57.30 1.74 1.6080 1 7 2 59.07 3.47 1.5638 1 3 4 59.15 1.57 1.5619 1 8 1 59.72 3.16 1.5485 1 6 3 59.75 4.08 1.5478 2 5 3 59.84 8.51 1.5456 3 6 1 60.57 1.20 1.5287 0 4 4 60.81 3.87 1.5232 4 4 0 61.80 4.67 1.5012 2 2 4 61.98 9.61 1.4973 4 2 2 62.22 3.85 1.4922 1 4 4 62.44 4.62 1.4874 4 4 1 63.85 1.67 1.4578 0 7 3 63.94 10.00 1.4561 3 4 3 64.03 2.03 1.4541 1 8 2 66.13 1.18 1.4130 1 5 4 68.46 3.79 1.3704 3 1 4 68.76 13.28 1.3652 2 8 2 69.72 2.94 1.3487 3 2 4 70.13 1.22 1.3419 2 7 3 70.20 1.17 1.3408 3 7 2 70.76 1.62 1.3315 1 6 4 71.23 1.07 1.3238 1 9 2 71.46 1.85 1.3202 5 2 1 71.67 1.95 1.3168 0 3 5 71.89 2.17 1.3133 4 3 3 75.29 1.42 1.2623 2 6 4 75.45 3.53 1.2600 4 6 2 76.07 2.59 1.2512 1 7 4 76.35 6.23 1.2473 5 4 1 77.46 5.42 1.2322 0 10 2 77.51 3.97 1.2315 2 10 0 77.66 3.65 1.2295 2 3 5 78.16 2.63 1.2229 0 5 5 78.28 1.34 1.2213 3 5 4 78.37 1.48 1.2201 4 5 3 78.60 1.34 1.2171 4 0 4 80.59 1.31 1.1920 0 8 4 80.80 3.82 1.1895 4 8 0 82.05 1.16 1.1745 1 8 4 82.64 1.49 1.1675 3 6 4 82.74 1.27 1.1665 4 6 3 83.21 3.03 1.1611 5 2 3 84.00 2.07 1.1521 2 5 5 84.29 1.21 1.1489 5 6 1 86.02 2.98 1.1301 1 1 6 86.22 1.31 1.1280 6 2 0 86.25 1.70 1.1277 3 10 1 87.20 1.32 1.1179 1 2 6 87.66 1.46 1.1132 6 2 1 88.73 2.03 1.1026 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.