Scottyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120077 Janczak J, Kubiak R, Glowiak T Acta Crystallographica C46 (1990) 1383-1385 Structure of barium copper pyrosilicate at 300 K _database_code_amcsd 0010169 CELL PARAMETERS: 6.8556 13.1725 6.8901 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Ba -0.01300 0.25000 0.95700 1.000 0.640 Cu 0.22230 0.00420 0.79360 1.000 0.482 Si 0.00240 0.13400 0.47290 1.000 0.403 O 0.09660 0.25000 0.48280 1.000 0.632 O -0.17180 0.13380 0.63090 1.000 0.766 O -0.05890 0.11210 0.25190 1.000 0.845 O 0.18280 0.05970 0.53400 1.000 0.529 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: 46.53000953 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.51 5.23 6.1053 0 1 1 18.26 3.36 4.8598 1 0 1 19.47 1.77 4.5594 1 1 1 22.74 54.94 3.9105 1 2 1 24.03 2.83 3.7029 0 3 1 25.86 3.25 3.4451 0 0 2 25.99 1.86 3.4278 2 0 0 26.88 1.38 3.3173 2 1 0 27.08 20.80 3.2931 0 4 0 29.01 9.40 3.0782 1 0 2 29.10 2.67 3.0690 2 0 1 29.26 70.31 3.0527 0 2 2 29.37 100.00 3.0406 2 2 0 29.81 12.19 2.9975 1 1 2 32.10 7.52 2.7887 1 2 2 32.18 7.74 2.7818 2 2 1 32.85 62.27 2.7262 1 4 1 35.62 7.50 2.5205 1 3 2 35.69 9.86 2.5154 2 3 1 36.51 2.23 2.4608 0 5 1 37.00 37.74 2.4299 2 0 2 37.89 2.02 2.3748 2 4 0 38.88 3.85 2.3161 1 5 1 39.84 6.27 2.2626 0 1 3 40.10 1.60 2.2488 1 4 2 40.16 1.45 2.2452 2 4 1 41.64 4.83 2.1690 3 0 1 42.05 1.72 2.1486 1 1 3 42.23 1.92 2.1402 3 1 1 42.52 1.39 2.1261 2 3 2 43.32 1.04 2.0888 2 5 0 43.78 7.73 2.0676 1 2 3 43.95 11.31 2.0602 3 2 1 44.52 1.37 2.0351 0 3 3 45.31 2.76 2.0015 1 5 2 45.33 10.48 2.0007 1 6 1 45.37 1.18 1.9990 2 5 1 46.44 24.61 1.9552 2 4 2 46.71 1.51 1.9447 3 3 1 47.66 1.70 1.9080 2 0 3 47.76 1.69 1.9043 3 0 2 48.19 3.39 1.8883 2 1 3 48.29 6.36 1.8847 3 1 2 49.21 14.54 1.8514 0 6 2 49.29 16.72 1.8487 2 6 0 49.85 1.13 1.8294 3 2 2 50.23 4.95 1.8165 1 4 3 50.38 10.84 1.8114 3 4 1 51.10 3.87 1.7874 1 6 2 52.28 4.51 1.7499 2 3 3 52.89 1.91 1.7312 0 5 3 53.17 4.33 1.7225 0 0 4 53.46 7.39 1.7139 4 0 0 54.96 4.24 1.6706 1 0 4 55.44 7.78 1.6573 1 1 4 55.76 1.94 1.6485 3 4 2 55.83 11.18 1.6466 0 8 0 56.84 1.45 1.6199 3 0 3 56.86 5.58 1.6193 1 2 4 57.12 1.86 1.6126 4 2 1 57.39 1.77 1.6055 1 7 2 59.17 3.56 1.5614 1 3 4 59.25 1.62 1.5595 1 8 1 59.82 3.24 1.5461 1 6 3 59.85 4.14 1.5453 2 5 3 59.95 8.69 1.5430 3 6 1 60.67 1.24 1.5263 0 4 4 60.94 3.95 1.5203 4 4 0 61.91 4.79 1.4987 2 2 4 62.11 9.76 1.4945 4 2 2 62.32 3.89 1.4899 1 4 4 62.57 4.67 1.4846 4 4 1 63.96 1.70 1.4556 0 7 3 64.06 10.21 1.4536 3 4 3 64.14 2.04 1.4519 1 8 2 66.24 1.23 1.4108 1 5 4 68.60 3.86 1.3681 3 1 4 68.88 13.58 1.3631 2 8 2 69.86 2.98 1.3465 3 2 4 70.26 1.25 1.3398 2 7 3 70.33 1.20 1.3385 3 7 2 70.88 1.65 1.3295 1 6 4 71.36 1.09 1.3218 1 9 2 71.62 1.91 1.3176 5 2 1 71.80 2.00 1.3148 0 3 5 72.04 2.23 1.3109 4 3 3 75.43 1.47 1.2603 2 6 4 75.61 3.64 1.2577 4 6 2 76.21 2.67 1.2493 1 7 4 76.52 6.38 1.2450 5 4 1 77.60 5.55 1.2304 0 10 2 77.65 4.08 1.2296 2 10 0 77.80 3.77 1.2276 2 3 5 78.30 2.71 1.2211 0 5 5 78.43 1.40 1.2193 3 5 4 78.54 1.53 1.2180 4 5 3 78.77 1.39 1.2149 4 0 4 80.74 1.35 1.1902 0 8 4 80.97 3.92 1.1874 4 8 0 82.20 1.18 1.1727 1 8 4 82.81 1.52 1.1656 3 6 4 82.91 1.31 1.1645 4 6 3 83.40 3.15 1.1589 5 2 3 84.17 2.14 1.1503 2 5 5 84.49 1.26 1.1467 5 6 1 86.19 3.11 1.1284 1 1 6 86.43 1.79 1.1259 3 10 1 86.44 1.37 1.1258 6 2 0 87.37 1.36 1.1162 1 2 6 87.87 1.51 1.1111 6 2 1 87.93 1.03 1.1105 3 7 4 88.90 2.11 1.1009 1 9 4 89.33 1.02 1.0967 1 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.