data_1529338 _cell_angle_alpha 90 _cell_angle_beta 106.7129(12) _cell_angle_gamma 90 _cell_length_a 9.81825(20) _cell_length_b 9.04929(19) _cell_length_c 5.32748(10) _cod_data_source_file CaMg0p2NaSc0p8Si2O6.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 5.18 5.22 0.00000 2 0 0 0.32 0.30 0.00000 0 2 0 17.25 16.41 0.00000 1 -1 -1 7.04 6.85 0.00000 1 1 1 5.41 5.32 0.00000 0 2 1 7.76 7.31 180.00000 2 2 0 28.06 27.85 180.00000 2 -2 -1 273.96 271.73 0.00000 3 1 0 105.88 104.17 0.00000 3 -1 -1 34.90 35.90 180.00000 1 3 0 0.36 0.39 180.00000 1 -3 -1 67.57 66.68 0.00000 2 0 -2 3.45 3.27 0.00000 1 -1 -2 0.93 0.93 180.00000 0 0 2 144.84 143.94 180.00000 2 2 1 133.97 137.09 0.00000 1 3 1 0.36 0.39 0.00000 4 0 0 1.85 2.03 0.00000 3 1 1 31.56 30.99 180.00000 0 4 0 1.01 0.95 180.00000 3 -1 -2 0.46 0.43 180.00000 2 -2 -2 1.05 1.05 0.00000 1 1 2 64.87 60.82 180.00000 0 2 2 20.67 19.66 0.00000 3 3 0 16.72 15.88 0.00000 3 -3 -1 89.59 85.92 0.00000 4 -2 -1 49.71 49.95 0.00000 4 2 0 1.63 1.57 180.00000 0 4 1 74.69 71.94 180.00000 4 0 -2 57.30 58.40 180.00000 2 4 0 3.69 3.76 180.00000 2 0 2 32.22 29.86 180.00000 1 -3 -2 7.16 6.97 180.00000 2 -4 -1 23.57 23.61 0.00000 5 -1 -1 14.58 14.87 0.00000 3 3 1 16.74 16.19 0.00000 4 -2 -2 9.01 8.82 180.00000 3 -3 -2 9.74 9.36 0.00000 5 1 0 24.21 23.19 180.00000 2 2 2 9.30 9.06 0.00000 1 3 2 13.82 14.33 180.00000 2 4 1 7.12 7.25 0.00000 4 2 1 20.04 20.32 0.00000 1 5 0 91.78 93.55 180.00000 5 -1 -2 1.37 1.36 0.00000 1 -1 -3 1.21 1.30 180.00000 3 1 2 20.02 19.94 180.00000 1 -5 -1 3.67 3.71 0.00000 2 -4 -2 0.07 0.07 0.00000 0 4 2 52.77 51.66 0.00000 3 -1 -3 17.88 17.83 0.00000 4 -4 -1 0.02 0.03 180.00000 1 5 1 0.22 0.23 0.00000 2 -2 -3 144.30 148.21 180.00000 5 -3 -1 117.77 118.38 0.00000 4 4 0 68.57 68.75 180.00000 5 3 0 0.85 0.83 0.00000 5 1 1 6.64 6.52 0.00000 0 2 3 2.32 2.31 180.00000 1 1 3 5.95 6.07 180.00000 3 5 0 35.41 35.10 180.00000 6 0 0 41.65 41.30 0.00000 3 -5 -1 5.66 5.65 180.00000 6 0 -2 40.49 41.15 180.00000 6 -2 -1 21.52 20.77 0.00000 5 -3 -2 3.16 2.92 180.00000 4 0 2 43.28 43.86 180.00000 1 -3 -3 98.94 101.39 180.00000 4 -2 -3 6.70 6.94 180.00000 4 -4 -2 7.92 8.25 0.00000 3 3 2 2.64 2.68 0.00000 0 6 0 45.80 46.51 180.00000 2 4 2 0.82 0.82 180.00000 1 -5 -2 5.58 5.71 0.00000 3 -3 -3 13.14 13.86 180.00000 6 2 0 0.86 0.83 180.00000 5 -1 -3 14.08 13.68 180.00000 4 4 1 3.14 3.09 180.00000 6 -2 -2 15.77 16.24 0.00000 0 6 1 0.08 0.08 180.00000 4 2 2 24.73 25.34 180.00000 3 5 1 9.67 9.82 180.00000 2 6 0 5.28 5.18 0.00000 3 -5 -2 90.31 93.03 0.00000 5 3 1 166.91 171.15 0.00000 1 5 2 27.41 27.99 0.00000 2 -6 -1 1.43 1.40 180.00000 1 3 3 4.61 4.49 180.00000 2 2 3 48.38 47.96 180.00000 2 -4 -3 25.35 25.62 180.00000 7 -1 -1 1.56 1.60 180.00000 0 4 3 9.10 8.98 0.00000 2 6 1 0.48 0.48 180.00000 7 -1 -2 88.72 90.91 180.00000 5 -3 -3 33.77 34.06 180.00000 2 0 -4 3.68 3.66 180.00000 6 2 1 38.43 38.27 0.00000 7 1 0 22.54 22.45 0.00000 5 -5 -1 3.76 3.74 0.00000 3 1 3 4.82 4.80 0.00000 5 1 2 10.57 10.50 0.00000 6 -4 -1 0.18 0.18 180.00000 4 -4 -3 5.72 5.66 0.00000 3 -1 -4 54.06 56.93 0.00000 6 -2 -3 4.19 4.37 180.00000 5 5 0 0.24 0.25 0.00000 1 -1 -4 4.62 4.77 180.00000 2 -6 -2 40.03 41.37 180.00000 0 6 2 93.75 98.18 0.00000 6 4 0 1.06 1.08 0.00000 4 0 -4 28.28 28.67 0.00000 1 7 0 0.60 0.58 180.00000 4 -6 -1 0.80 0.79 0.00000 6 -4 -2 7.55 7.52 0.00000 2 -2 -4 3.64 3.62 180.00000 0 0 4 47.37 46.80 0.00000 7 -3 -1 15.46 15.04 180.00000 4 6 0 3.76 3.65 180.00000 5 -5 -2 1.51 1.46 0.00000 4 4 2 15.99 15.64 0.00000 1 -5 -3 0.36 0.36 180.00000 3 5 2 92.43 93.26 0.00000 1 -7 -1 24.66 25.03 180.00000 3 -5 -3 5.33 5.42 0.00000 7 -3 -2 4.02 4.05 180.00000 4 -2 -4 0.49 0.48 180.00000 2 4 3 2.38 2.33 180.00000 1 7 1 38.39 37.74 180.00000 7 -1 -3 2.93 2.87 0.00000 0 2 4 3.98 3.84 0.00000 7 3 0 2.02 1.95 180.00000 3 3 3 0.15 0.14 0.00000 5 3 2 0.03 0.03 180.00000 5 -1 -4 0.78 0.76 180.00000 4 -6 -2 0.66 0.65 0.00000 3 -3 -4 3.41 3.43 0.00000 8 0 -2 4.75 4.82 180.00000 1 1 4 0.13 0.13 180.00000 5 5 1 4.23 4.30 0.00000 2 6 2 0.02 0.02 180.00000 1 -3 -4 0.05 0.05 180.00000 7 1 1 0.05 0.05 180.00000 1 5 3 2.95 2.92 180.00000 3 7 0 0.52 0.52 0.00000 3 -7 -1 0.58 0.57 180.00000 6 0 2 0.31 0.31 180.00000 4 6 1 0.04 0.04 0.00000 6 4 1 2.39 2.34 0.00000 8 -2 -1 14.97 14.65 0.00000 4 2 3 0.39 0.39 180.00000 8 0 0 17.24 17.35 0.00000 6 -4 -3 3.28 3.38 0.00000 6 0 -4 39.97 41.38 0.00000 8 -2 -2 0.96 1.00 0.00000 1 -7 -2 9.20 9.27 180.00000 6 2 2 7.47 7.54 0.00000 5 -5 -3 4.95 5.00 180.00000 2 0 4 3.38 3.40 0.00000 7 -3 -3 5.04 5.02 0.00000 2 -6 -3 0.02 0.02 180.00000 2 -4 -4 6.00 6.01 180.00000 5 -3 -4 0.13 0.13 0.00000 8 2 0 0.61 0.61 180.00000 3 7 1 1.55 1.56 180.00000 0 8 0 0.09 0.09 0.00000 3 -7 -2 4.15 4.24 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6 4 2 3.21 3.24 0.00000 2 6 3 2.88 2.91 0.00000 8 2 1 13.05 12.93 0.00000 5 -7 -2 8.09 7.93 180.00000 5 3 3 51.05 50.11 180.00000 8 4 0 0.07 0.07 180.00000 1 -7 -3 19.01 18.65 0.00000 1 -1 -5 0.18 0.18 0.00000 3 7 2 9.78 9.81 0.00000 9 1 0 1.20 1.21 0.00000 6 -4 -4 0.07 0.07 0.00000 2 -8 -2 1.31 1.32 180.00000 2 -2 -5 23.87 23.97 0.00000 0 8 2 2.57 2.58 0.00000 3 -7 -3 0.40 0.40 0.00000 7 -3 -4 1.08 1.11 180.00000 9 -1 -3 0.30 0.31 180.00000 4 -2 -5 1.32 1.35 0.00000 2 4 4 1.59 1.62 0.00000 4 -8 -1 2.86 2.90 180.00000 7 -5 -3 1.74 1.77 0.00000 8 0 -4 0.13 0.13 180.00000 5 -1 -5 7.52 7.59 0.00000 9 -3 -1 29.31 29.52 0.00000 6 6 1 0.37 0.38 180.00000 4 8 0 3.36 3.45 180.00000 5 -5 -4 3.77 3.88 180.00000 9 -3 -2 0.40 0.41 0.00000 3 3 4 1.45 1.47 0.00000 6 -6 -3 0.90 0.90 0.00000 8 -4 -3 3.45 3.44 180.00000 1 5 4 17.28 17.07 180.00000 5 7 1 17.11 16.88 180.00000 7 5 1 0.00 0.00 180.00000 7 3 2 1.30 1.28 180.00000 4 0 4 12.61 12.40 0.00000 1 7 3 15.28 15.21 0.00000 3 -3 -5 0.62 0.62 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