data_1529343 _cell_angle_alpha 90 _cell_angle_beta 105.86385(91) _cell_angle_gamma 90 _cell_length_a 9.74888(17) _cell_length_b 8.95290(16) _cell_length_c 5.250985(93) _cod_data_source_file CaMgSi2O6_Eu.fcf _cod_data_source_block a _shelx_f_squared_multiplier 1 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' 'x, y, z' 'x+1/2, -y+1/2, z+1/2' 'x+1/2, y+1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc 1 1 0 0.21 0.22 180.00000 2 0 0 0.44 0.42 0.00000 0 2 0 2.70 2.66 0.00000 1 -1 -1 2.20 2.19 180.00000 1 1 1 7.06 7.16 180.00000 0 2 1 19.32 19.19 180.00000 2 2 0 60.72 60.52 180.00000 2 -2 -1 268.44 267.57 0.00000 3 1 0 71.51 69.89 0.00000 3 -1 -1 110.13 109.65 180.00000 1 3 0 5.62 5.48 0.00000 1 -3 -1 91.60 91.50 0.00000 2 0 -2 5.50 5.51 0.00000 0 0 2 158.48 158.64 180.00000 1 -1 -2 1.58 1.59 0.00000 2 2 1 155.97 156.85 0.00000 1 3 1 3.98 3.64 180.00000 4 0 0 3.29 3.56 0.00000 3 1 1 86.18 86.35 180.00000 0 4 0 0.04 0.04 180.00000 3 -1 -2 1.43 1.41 0.00000 1 1 2 45.72 43.70 180.00000 2 -2 -2 7.95 7.72 0.00000 0 2 2 54.20 52.21 0.00000 3 3 0 56.59 55.15 0.00000 3 -3 -1 102.92 101.16 0.00000 4 -2 -1 50.60 50.20 0.00000 4 2 0 8.03 7.90 180.00000 0 4 1 116.99 115.88 180.00000 2 4 0 3.32 3.35 0.00000 4 0 -2 74.47 73.65 180.00000 2 0 2 47.02 46.07 180.00000 1 -3 -2 51.84 50.87 180.00000 2 -4 -1 2.22 2.22 0.00000 5 -1 -1 1.22 1.21 0.00000 3 3 1 17.81 17.96 0.00000 4 -2 -2 2.43 2.40 180.00000 5 1 0 48.35 47.87 180.00000 2 2 2 24.96 24.92 0.00000 3 -3 -2 0.22 0.22 0.00000 1 3 2 30.47 30.90 180.00000 2 4 1 1.61 1.61 0.00000 4 2 1 9.21 9.17 0.00000 1 5 0 114.71 117.00 180.00000 5 -1 -2 14.70 14.48 0.00000 1 -1 -3 2.48 2.48 0.00000 3 1 2 4.00 4.01 180.00000 1 -5 -1 11.79 11.60 0.00000 2 -4 -2 7.12 6.95 180.00000 0 4 2 37.88 37.01 0.00000 3 -1 -3 61.47 61.47 0.00000 1 5 1 1.66 1.67 0.00000 4 -4 -1 3.43 3.43 180.00000 2 -2 -3 159.45 160.20 180.00000 5 -3 -1 131.29 131.75 0.00000 4 4 0 43.05 44.21 180.00000 5 1 1 0.23 0.23 180.00000 5 3 0 22.03 21.86 0.00000 0 2 3 1.91 1.86 180.00000 6 0 0 42.13 41.69 0.00000 1 1 3 0.92 0.91 0.00000 3 5 0 51.33 51.55 180.00000 3 -5 -1 1.91 1.88 180.00000 6 0 -2 55.48 56.48 180.00000 6 -2 -1 26.85 27.26 0.00000 4 0 2 69.26 70.04 180.00000 5 -3 -2 17.54 17.93 180.00000 1 -3 -3 144.44 143.55 180.00000 3 3 2 0.21 0.21 180.00000 4 -2 -3 7.94 8.04 180.00000 4 -4 -2 0.12 0.13 0.00000 2 4 2 18.69 19.08 180.00000 0 6 0 46.86 47.49 180.00000 1 -5 -2 3.06 3.06 0.00000 6 2 0 7.17 7.14 180.00000 3 -3 -3 9.72 9.59 180.00000 4 4 1 21.49 20.83 180.00000 5 -1 -3 3.29 3.32 180.00000 6 -2 -2 33.69 34.61 0.00000 4 2 2 14.07 14.40 180.00000 0 6 1 29.93 30.22 0.00000 3 5 1 3.44 3.48 180.00000 5 3 1 212.99 215.34 0.00000 2 6 0 10.54 10.56 0.00000 3 -5 -2 114.83 119.58 0.00000 1 5 2 54.65 56.58 0.00000 2 -6 -1 0.23 0.23 180.00000 1 3 3 3.10 3.14 180.00000 2 2 3 56.64 55.98 180.00000 2 -4 -3 11.33 11.28 180.00000 7 -1 -1 17.59 17.52 180.00000 0 4 3 22.90 22.35 0.00000 2 6 1 7.31 7.42 0.00000 7 -1 -2 82.69 83.20 180.00000 6 2 1 56.83 57.29 0.00000 5 1 2 14.11 14.24 0.00000 7 1 0 12.92 13.02 0.00000 3 1 3 15.55 15.68 0.00000 5 -3 -3 44.52 44.93 180.00000 5 -5 -1 1.40 1.40 0.00000 2 0 -4 0.29 0.29 180.00000 6 -4 -1 3.00 2.98 180.00000 4 -4 -3 14.83 14.88 0.00000 5 5 0 0.27 0.27 0.00000 3 -1 -4 49.96 49.83 0.00000 6 -2 -3 1.66 1.68 180.00000 1 -1 -4 27.34 27.88 180.00000 2 -6 -2 49.22 50.26 180.00000 0 6 2 80.54 82.30 0.00000 6 4 0 11.47 11.74 0.00000 1 7 0 0.16 0.16 0.00000 4 0 -4 28.30 28.49 0.00000 4 -6 -1 17.37 17.53 0.00000 0 0 4 52.21 52.29 0.00000 6 -4 -2 1.28 1.29 0.00000 7 -3 -1 17.12 17.18 180.00000 2 -2 -4 4.58 4.59 180.00000 4 6 0 1.04 1.05 180.00000 4 4 2 12.92 13.02 0.00000 5 -5 -2 2.93 2.98 0.00000 1 -5 -3 0.01 0.01 180.00000 3 5 2 113.29 116.96 0.00000 1 -7 -1 21.17 21.04 180.00000 3 -5 -3 2.92 2.88 0.00000 7 -3 -2 12.03 11.96 180.00000 2 4 3 0.39 0.39 0.00000 5 3 2 11.48 11.50 180.00000 7 3 0 0.17 0.17 180.00000 3 3 3 0.41 0.41 180.00000 4 -2 -4 12.62 12.70 180.00000 1 7 1 34.81 35.08 180.00000 0 2 4 1.04 1.04 0.00000 7 -1 -3 19.89 20.04 0.00000 5 -1 -4 2.15 2.06 180.00000 7 1 1 8.36 8.02 180.00000 5 5 1 3.86 3.70 0.00000 4 -6 -2 0.12 0.12 180.00000 1 1 4 0.01 0.01 0.00000 2 6 2 0.87 0.84 180.00000 8 0 -2 7.47 7.36 180.00000 3 -3 -4 11.52 11.38 0.00000 1 -3 -4 4.27 4.22 0.00000 6 0 2 0.26 0.26 0.00000 1 5 3 8.52 8.41 180.00000 3 7 0 3.41 3.37 0.00000 4 6 1 8.76 8.63 0.00000 3 -7 -1 0.08 0.08 0.00000 6 4 1 0.22 0.22 0.00000 4 2 3 0.38 0.37 0.00000 8 -2 -1 12.01 11.84 0.00000 8 0 0 30.77 30.92 0.00000 8 -2 -2 7.64 7.61 0.00000 6 -4 -3 17.55 17.72 0.00000 1 -7 -2 15.81 16.11 180.00000 6 2 2 18.89 19.13 0.00000 6 0 -4 55.33 57.30 0.00000 2 0 4 3.06 3.17 0.00000 5 -5 -3 10.68 10.78 180.00000 2 -6 -3 4.84 4.91 180.00000 2 -4 -4 0.09 0.10 180.00000 7 -3 -3 4.95 5.03 0.00000 8 2 0 5.14 5.21 180.00000 3 7 1 0.80 0.80 180.00000 5 -3 -4 9.77 9.72 0.00000 7 3 1 2.51 2.51 180.00000 1 3 4 1.72 1.70 0.00000 0 8 0 0.30 0.30 180.00000 3 -7 -2 0.56 0.55 0.00000 0 6 3 13.41 13.26 180.00000 1 7 2 0.92 0.91 180.00000 6 -2 -4 0.69 0.69 180.00000 2 2 4 29.79 29.62 180.00000 4 -4 -4 4.26 4.32 180.00000 5 1 3 4.92 4.97 0.00000 0 4 4 0.42 0.43 180.00000 7 -5 -1 0.97 0.99 0.00000 6 -6 -1 8.14 8.27 0.00000 0 8 1 3.44 3.47 0.00000 2 8 0 11.01 11.19 180.00000 4 -6 -3 4.87 4.95 180.00000 8 -2 -3 36.23 36.10 180.00000 6 6 0 0.72 0.73 0.00000 2 -8 -1 76.73 77.11 180.00000 7 -5 -2 75.84 74.82 0.00000 5 5 2 0.64 0.62 0.00000 9 -1 -1 1.47 1.43 180.00000 7 5 0 112.26 109.01 180.00000 3 5 3 0.04 0.04 180.00000 7 -1 -4 3.82 3.73 0.00000 4 4 3 20.53 20.00 0.00000 8 -4 -1 5.78 5.67 180.00000 6 -6 -2 22.38 22.36 0.00000 5 -7 -1 63.75 63.69 180.00000 4 6 2 1.48 1.47 0.00000 3 1 4 14.18 14.12 0.00000 9 -1 -2 7.79 7.77 0.00000 7 1 2 16.31 16.37 180.00000 5 7 0 18.64 18.49 0.00000 8 -4 -2 0.03 0.03 0.00000 3 -5 -4 52.09 51.09 180.00000 1 -5 -4 2.36 2.31 180.00000 6 4 2 0.05 0.05 180.00000 2 8 1 23.29 22.92 180.00000 8 2 1 12.50 12.40 0.00000 2 6 3 0.14 0.14 180.00000 3 -1 -5 19.67 19.16 180.00000 5 3 3 48.67 47.57 180.00000 8 4 0 1.27 1.24 0.00000 9 1 0 0.07 0.07 180.00000 5 -7 -2 8.94 8.94 180.00000 1 -7 -3 32.78 32.76 0.00000 3 7 2 2.54 2.54 0.00000 1 -1 -5 1.31 1.31 180.00000 2 -8 -2 8.65 8.85 0.00000 0 8 2 7.00 7.16 0.00000 6 -4 -4 0.21 0.22 0.00000 2 -2 -5 17.75 17.87 0.00000 3 -7 -3 0.05 0.05 0.00000 2 4 4 8.88 8.83 0.00000 6 6 1 1.06 1.05 0.00000 9 -3 -1 39.57 39.32 0.00000 7 -3 -4 0.12 0.12 0.00000 4 -8 -1 3.58 3.62 180.00000 9 -1 -3 2.20 2.24 0.00000 7 -5 -3 0.02 0.02 0.00000 4 -2 -5 3.71 3.84 0.00000 4 8 0 16.56 17.14 180.00000 3 3 4 9.37 9.70 0.00000 9 -3 -2 2.99 3.07 180.00000 8 0 -4 0.15 0.15 0.00000 5 -1 -5 0.98 0.98 0.00000 7 3 2 7.27 7.26 180.00000 5 -5 -4 4.16 4.06 180.00000 7 5 1 0.79 0.79 0.00000 5 7 1 19.79 19.33 180.00000 4 0 4 28.99 28.25 0.00000 1 5 4 29.49 28.64 180.00000 8 -4 -3 0.51 0.51 180.00000 6 -6 -3 3.72 3.77 180.00000 1 7 3 7.18 7.42 0.00000 3 -3 -5 1.47 1.46 180.00000 1 9 0 0.41 0.41 180.00000 6 2 3 33.24 33.20 180.00000 2 -6 -4 8.98 9.07 0.00000 0 2 5 2.61 2.63 0.00000 8 -2 -4 1.77 1.80 180.00000 9 3 0 9.70 9.87 0.00000 4 -8 -2 3.96 3.82 0.00000 1 -3 -5 65.35 63.00 0.00000 4 2 4 0.17 0.17 180.00000 2 8 2 2.67 2.58 0.00000 1 -9 -1 2.84 2.75 0.00000 1 1 5 2.17 2.19 180.00000 8 4 1 0.98 1.00 180.00000 10 0 -2 17.85 17.86 180.00000 4 8 1 3.57 3.52 180.00000 4 -6 -4 12.45 11.97 180.00000 8 0 2 10.98 10.63 180.00000 1 9 1 6.34 6.10 0.00000 9 -3 -3 47.92 46.06 180.00000 5 -7 -3 25.66 24.63 0.00000 0 6 4 0.78 0.74 180.00000 9 1 1 0.13 0.12 180.00000 5 -3 -5 11.99 11.94 0.00000 6 -2 -5 2.58 2.59 0.00000 2 -4 -5 1.02 1.02 180.00000 10 -2 -1 0.45 0.45 0.00000 3 9 0 2.84 2.82 0.00000 10 -2 -2 2.98 2.95 180.00000 3 -9 -1 1.28 1.26 0.00000 8 2 2 10.20 10.02 0.00000 4 6 3 12.54 12.22 180.00000 5 5 3 1.00 0.97 0.00000 8 -6 -1 0.92 0.90 0.00000 2 -8 -3 26.31 25.89 0.00000 7 -7 -1 0.13 0.13 180.00000 4 -4 -5 4.45 4.42 180.00000 10 0 0 9.45 9.67 0.00000 7 -1 -5 8.62 8.99 180.00000 9 -1 -4 1.91 1.99 180.00000 8 -6 -2 0.04 0.04 0.00000 0 8 3 0.13 0.14 0.00000 1 -9 -2 0.20 0.21 0.00000 6 6 2 2.28 2.39 180.00000 5 1 4 0.31 0.33 180.00000 1 3 5 3.28 3.34 0.00000 7 -7 -2 0.60 0.60 0.00000 7 1 3 5.19 5.16 0.00000 5 7 2 9.13 8.90 180.00000 9 -5 -1 0.41 0.39 0.00000 7 7 0 3.68 3.56 180.00000 3 7 3 1.21 1.16 0.00000 7 -5 -4 56.50 53.70 180.00000 6 4 3 0.86 0.83 180.00000 6 -8 -1 3.95 3.74 180.00000 0 4 5 4.66 4.43 180.00000 8 6 0 1.93 1.83 180.00000 9 3 1 14.47 13.71 0.00000 3 5 4 18.00 17.11 180.00000 9 -5 -2 4.21 4.02 0.00000 8 -4 -4 1.49 1.43 0.00000 3 9 1 2.67 2.55 0.00000 10 2 0 0.31 0.30 180.00000 7 5 2 22.92 21.89 0.00000 2 2 5 37.47 35.82 0.00000 10 -2 -3 1.50 1.45 180.00000 4 -8 -3 4.24 4.11 0.00000 4 4 4 16.35 15.77 180.00000 3 -9 -2 0.25 0.25 180.00000 3 -7 -4 0.05 0.05 0.00000 1 9 2 0.37 0.37 180.00000 1 -7 -4 5.97 6.12 0.00000 6 -6 -4 5.15 5.33 180.00000 6 8 0 0.57 0.59 180.00000 2 6 4 0.29 0.30 0.00000 3 -5 -5 0.09 0.09 180.00000 6 -8 -2 3.40 3.42 0.00000 4 8 2 6.57 6.58 0.00000 9 5 0 2.20 2.17 180.00000 6 -4 -5 3.81 3.76 180.00000 7 -3 -5 2.26 2.24 0.00000 9 -3 -4 6.84 6.75 0.00000 1 -5 -5 0.19 0.19 0.00000 0 10 0 19.23 19.08 0.00000 8 -6 -3 3.11 3.10 180.00000 5 3 4 3.45 3.45 0.00000 10 -4 -1 7.43 7.47 180.00000 10 -4 -2 2.18 2.19 0.00000 2 8 3 26.65 26.82 0.00000 7 3 3 0.84 0.84 180.00000 3 1 5 0.72 0.72 180.00000 8 4 2 0.62 0.62 180.00000 9 -5 -3 0.24 0.24 0.00000