data_I ################################################## ## ## # F(obs) and F(calc) for Al2TiO5 # ## ## ################################################## loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma H K L OBS F CALC F SIGMA 0 0 2 33.54 33.61 0.32 0 0 4 13.70 16.33 0.79 0 0 6 137.07 136.15 0.16 0 0 8 13.76 13.24 0.92 0 0 10 58.89 57.60 0.37 0 0 12 19.82 20.73 1.29 0 2 0 76.75 75.12 0.15 0 2 1 2.59 1.54 1.15 0 2 2 33.14 33.89 0.29 0 2 3 128.13 125.14 0.16 0 2 4 77.36 74.73 0.19 0 2 5 68.01 68.69 0.28 0 2 6 55.59 54.83 0.28 0 2 7 58.88 58.40 0.29 0 2 8 3.00 3.71 2.29 0 2 9 46.27 46.45 0.39 0 2 10 36.33 35.31 0.43 0 2 11 33.36 33.72 0.58 0 2 12 30.02 30.71 0.64 0 2 13 40.57 40.06 0.55 0 4 0 49.02 50.52 0.37 0 4 1 13.79 11.86 0.45 0 4 2 70.20 71.91 0.35 0 4 3 121.37 117.62 0.15 0 4 4 3.56 2.04 1.51 0 4 5 8.82 8.92 0.89 0 4 6 28.28 28.44 0.32 0 4 7 16.30 14.95 0.56 0 4 8 59.55 60.11 0.37 0 4 9 34.02 33.81 0.46 0 4 10 24.34 23.77 0.60 0 4 11 11.73 11.45 1.22 0 4 12 3.02 2.32 2.76 0 4 13 25.49 25.31 0.60 0 6 0 53.29 53.40 0.27 0 6 1 52.14 53.46 0.39 0 6 2 15.62 15.58 0.49 0 6 3 38.55 38.43 0.32 0 6 4 14.88 15.01 0.52 0 6 5 43.15 43.26 0.46 0 6 6 36.58 35.74 0.40 0 6 7 12.60 11.65 0.86 0 6 8 17.97 17.79 0.62 0 6 9 10.98 10.57 1.23 0 6 10 21.25 21.59 0.87 0 6 11 18.32 18.45 1.01 0 6 12 13.11 13.03 1.19 0 8 0 7.90 8.15 1.39 0 8 1 4.18 4.71 1.90 0 8 2 37.90 37.74 0.42 0 8 3 20.42 19.76 0.53 0 8 4 2.78 0.66 2.11 0 8 5 21.03 21.31 0.59 0 8 6 7.71 7.74 1.13 0 8 7 19.84 20.20 0.65 0 8 8 42.77 43.32 0.44 0 8 9 12.76 12.49 1.03 0 8 10 11.31 9.80 1.29 0 8 11 15.33 14.99 1.06 0 10 0 22.87 23.14 0.71 0 10 1 28.26 27.47 0.41 0 10 2 20.81 20.33 0.63 0 10 3 3.16 1.49 2.32 0 10 4 17.77 17.76 0.69 0 10 5 38.43 39.15 0.62 0 10 6 6.80 4.73 1.49 0 10 7 4.02 4.48 2.33 0 10 8 8.18 7.13 1.62 0 10 9 11.74 11.47 1.26 0 12 0 27.16 25.67 0.94 0 12 1 20.27 19.63 0.62 0 12 2 24.45 24.06 0.53 0 12 3 14.57 14.58 0.96 0 12 4 15.16 15.62 0.82 0 12 5 30.93 31.43 0.58 0 12 6 11.49 9.16 1.17 1 1 0 119.47 116.03 2.09 1 1 1 23.15 24.03 0.21 1 1 2 16.35 17.29 0.24 1 1 3 28.54 32.63 0.20 1 1 4 13.60 12.17 0.35 1 1 5 13.57 14.37 0.35 1 1 6 42.93 43.05 0.21 1 1 7 43.39 42.77 0.23 1 1 8 2.56 0.68 1.71 1 1 9 16.92 17.45 0.50 1 1 10 22.13 21.59 0.44 1 1 11 7.02 6.15 1.25 1 1 12 6.21 4.78 1.49 1 1 13 27.43 26.97 0.49 1 3 0 49.76 52.86 0.22 1 3 1 3.86 1.94 0.84 1 3 2 18.86 18.43 0.28 1 3 3 34.44 33.59 0.18 1 3 4 66.05 64.90 0.23 1 3 5 50.37 51.95 0.23 1 3 6 43.21 43.35 0.23 1 3 7 26.58 27.14 0.34 1 3 8 11.54 11.39 0.65 1 3 9 15.41 15.60 0.61 1 3 10 48.09 47.70 0.32 1 3 11 31.85 31.75 0.39 1 3 12 15.01 15.55 0.73 1 3 13 15.20 14.30 0.85 1 5 0 22.11 21.85 0.36 1 5 1 8.52 8.33 0.46 1 5 2 73.15 74.39 0.16 1 5 3 96.55 95.39 0.37 1 5 4 36.37 36.19 0.31 1 5 5 8.55 7.64 0.61 1 5 6 4.28 4.48 1.27 1 5 7 23.27 22.67 0.37 1 5 8 54.17 55.35 0.27 1 5 9 19.69 20.37 0.56 1 5 10 6.62 5.95 1.33 1 5 11 3.93 2.32 1.78 1 5 12 10.42 10.35 1.06 1 7 0 39.01 39.41 0.30 1 7 1 66.46 67.49 0.20 1 7 2 52.97 54.08 0.24 1 7 3 10.92 11.02 0.55 1 7 4 3.56 1.75 1.26 1 7 5 50.80 51.31 0.26 1 7 6 21.58 21.94 0.37 1 7 7 35.10 34.96 0.33 1 7 8 54.11 54.83 0.30 1 7 9 15.11 14.76 0.66 1 7 10 19.66 19.26 0.54 1 7 11 26.97 27.46 0.49 1 9 0 7.47 8.96 1.06 1 9 1 47.64 47.28 0.26 1 9 2 17.03 16.37 0.48 1 9 3 20.99 20.98 0.39 1 9 4 5.43 3.53 1.15 1 9 5 71.87 72.71 0.22 1 9 6 4.76 1.77 1.47 1 9 7 4.37 4.04 1.61 1 9 8 24.68 25.08 0.48 1 9 9 2.28 0.33 2.28 1 11 0 43.68 43.80 0.40 1 11 1 10.11 9.36 0.79 1 11 2 48.22 48.13 0.29 1 11 3 11.77 9.25 0.73 1 11 4 27.42 28.10 0.45 1 11 5 11.46 11.58 0.79 1 11 6 19.16 18.87 0.55 1 11 7 8.54 5.97 0.98 1 13 0 8.49 5.99 1.49 1 13 1 12.23 11.01 0.74 1 13 2 16.16 16.40 0.73 2 0 0 202.99 200.92 0.12 2 0 2 20.62 21.33 0.38 2 0 4 16.84 17.53 0.42 2 0 6 103.28 104.04 0.25 2 0 8 12.39 12.29 0.86 2 0 10 51.43 49.79 0.34 2 0 12 17.60 18.66 0.81 2 2 0 50.16 49.19 0.29 2 2 1 0.63 0.37 1.64 2 2 2 22.59 23.05 0.21 2 2 3 94.26 93.12 0.14 2 2 4 51.30 50.93 0.17 2 2 5 49.43 51.12 0.16 2 2 6 42.18 42.26 0.23 2 2 7 47.29 47.12 0.24 2 2 8 2.95 1.99 1.60 2 2 9 38.39 39.21 0.30 2 2 10 30.48 30.18 0.34 2 2 11 29.26 29.29 0.37 2 2 12 26.81 27.17 0.46 2 4 0 44.40 44.00 0.26 2 4 1 3.50 2.03 1.40 2 4 2 51.66 53.44 0.21 2 4 3 83.92 84.61 0.13 2 4 4 3.39 1.28 1.03 2 4 5 8.20 7.77 0.65 2 4 6 24.43 24.54 0.29 2 4 7 14.69 14.02 0.51 2 4 8 49.30 50.37 0.24 2 4 9 29.13 29.16 0.36 2 4 10 20.91 20.63 0.53 2 4 11 10.25 9.75 0.92 2 4 12 5.02 2.17 1.73 2 6 0 42.97 43.40 0.22 2 6 1 41.78 42.13 0.24 2 6 2 10.18 10.51 0.58 2 6 3 30.68 30.44 0.26 2 6 4 13.25 12.92 0.55 2 6 5 37.22 37.69 0.30 2 6 6 30.23 30.20 0.27 2 6 7 9.57 9.22 0.73 2 6 8 15.04 15.00 0.57 2 6 9 9.72 9.15 0.84 2 6 10 19.22 18.96 0.53 2 6 11 16.01 16.43 0.69 2 8 0 4.12 5.16 1.60 2 8 1 2.78 3.13 1.64 2 8 2 32.87 32.76 0.30 2 8 3 17.58 17.19 0.44 2 8 4 3.53 1.07 1.47 2 8 5 18.12 18.04 0.42 2 8 6 6.42 6.56 1.07 2 8 7 16.92 17.31 0.56 2 8 8 36.97 37.69 0.35 2 8 9 11.55 11.02 0.77 2 10 0 17.95 19.38 0.75 2 10 1 24.28 23.79 0.39 2 10 2 17.60 17.64 0.49 2 10 3 3.16 1.29 1.79 2 10 4 15.40 15.14 0.67 2 10 5 33.70 34.26 0.35 2 10 6 6.43 4.00 1.21 2 10 7 5.19 4.04 1.50 2 12 0 23.76 22.47 0.50 2 12 1 17.65 17.43 0.51 2 12 2 21.29 21.36 0.51 2 12 3 14.17 13.15 0.85 3 1 0 62.32 60.78 0.20 3 1 1 12.57 12.85 0.37 3 1 2 11.64 11.68 0.59 3 1 3 32.96 32.19 0.22 3 1 4 2.98 2.29 1.29 3 1 5 9.43 9.60 0.53 3 1 6 29.62 29.29 0.34 3 1 7 30.67 30.32 0.31 3 1 8 5.06 2.14 1.39 3 1 9 13.45 13.30 0.61 3 1 10 17.66 16.78 0.56 3 1 11 5.57 4.42 1.39 3 3 0 44.81 44.12 0.47 3 3 1 6.26 5.53 0.75 3 3 2 7.07 7.13 0.81 3 3 3 21.63 21.47 0.35 3 3 4 38.63 38.77 0.48 3 3 5 32.96 34.59 0.30 3 3 6 32.13 32.32 0.32 3 3 7 17.13 17.33 0.40 3 3 8 8.00 7.94 0.83 3 3 9 11.40 11.37 0.76 3 3 10 36.58 36.50 0.35 3 5 0 11.99 11.69 0.80 3 5 1 5.40 4.88 1.04 3 5 2 47.36 47.82 0.25 3 5 3 61.89 61.61 0.30 3 5 4 24.67 24.56 0.36 3 5 5 8.08 7.88 0.84 3 5 6 3.52 2.58 1.36 3 5 7 17.75 17.63 0.51 3 5 8 40.04 41.52 0.25 3 5 9 15.54 15.78 0.58 3 7 0 28.50 28.93 0.43 3 7 1 45.04 45.14 0.36 3 7 2 37.90 38.19 0.31 3 7 3 8.04 6.20 1.01 3 7 4 4.24 1.95 2.05 3 7 5 37.51 37.92 0.38 3 7 6 16.84 16.58 0.83 3 7 7 26.35 26.09 0.52 3 7 8 41.77 42.22 0.37 3 9 0 4.43 5.88 2.11 3 9 1 35.78 35.44 0.48 3 9 2 13.97 12.43 0.74 3 9 3 16.89 16.06 1.03 3 9 4 4.66 2.00 2.49 3 9 5 55.07 55.94 0.49 3 9 6 3.23 1.15 2.67 4 0 0 102.98 99.97 0.26 4 0 2 10.34 11.36 0.98 4 0 4 13.34 13.26 0.85 4 0 6 61.67 62.99 0.29 4 0 8 9.92 9.06 1.17 4 2 0 27.40 27.50 0.38 4 2 1 1.84 0.42 2.44 4 2 2 12.30 12.59 0.76 4 2 3 54.77 54.89 0.24 4 2 4 27.46 27.18 0.41 4 2 5 29.05 29.90 0.45 4 2 6 26.48 26.28 0.40 4 2 7 29.20 29.89 0.39 4 2 8 4.39 0.68 1.63 4 4 0 28.72 28.66 0.43 4 4 1 4.79 2.31 1.36 4 4 2 31.12 31.17 0.44 4 4 3 48.91 48.06 0.33 4 4 4 2.32 0.92 2.05 4 4 5 5.34 4.72 1.51 4 4 6 16.45 16.23 0.69 4 4 7 11.36 10.28 0.83 4 6 0 28.00 27.69 0.48 4 6 1 25.43 25.60 0.39 4 6 2 7.91 5.95 1.33 4 6 3 19.30 18.34 0.54 4 6 4 8.43 8.36 1.27 4 6 5 25.67 25.44 0.63 4 6 6 20.56 20.56 0.65 4 8 0 3.91 2.95 3.48 4 8 1 4.61 1.66 2.08 4 8 2 22.07 21.97 0.77 5 1 0 29.33 32.05 1.26 5 1 1 6.67 7.05 1.37 5 1 2 8.23 6.42 1.25 5 1 3 19.19 19.18 0.60 5 3 0 25.93 26.25 0.83 5 3 1 5.09 4.19 1.66