data_1529339 _cell_angle_alpha 90 _cell_angle_beta 106.0140(12) _cell_angle_gamma 90 _cell_length_a 9.77208(30) _cell_length_b 8.97795(29) _cell_length_c 5.27439(17) _cod_data_source_file CaMg0p3NaSc0p7Si2O6.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 0.03 0.03 0.00000 2 0 0 0.63 0.64 0.00000 0 2 0 4.51 4.40 0.00000 1 -1 -1 0.50 0.50 180.00000 1 1 1 1.69 1.72 180.00000 0 2 1 14.57 14.12 180.00000 2 2 0 45.14 44.81 180.00000 2 -2 -1 245.03 241.07 0.00000 3 1 0 75.83 71.95 0.00000 3 -1 -1 77.65 76.06 180.00000 1 3 0 3.08 2.82 0.00000 1 -3 -1 72.53 73.74 0.00000 2 0 -2 3.61 3.64 0.00000 0 0 2 140.70 141.13 180.00000 1 -1 -2 0.17 0.17 0.00000 2 2 1 135.29 135.10 0.00000 1 3 1 1.19 1.14 180.00000 4 0 0 2.53 3.07 0.00000 3 1 1 57.70 59.43 180.00000 0 4 0 0.29 0.32 180.00000 3 -1 -2 0.28 0.28 0.00000 1 1 2 43.85 41.58 180.00000 2 -2 -2 4.04 3.88 0.00000 0 2 2 34.42 32.86 0.00000 3 3 0 38.17 38.16 0.00000 3 -3 -1 85.72 82.07 0.00000 4 -2 -1 45.85 47.59 0.00000 4 2 0 4.03 4.06 180.00000 0 4 1 89.10 86.38 180.00000 2 4 0 0.48 0.48 0.00000 4 0 -2 59.79 60.28 180.00000 2 0 2 37.69 36.87 180.00000 1 -3 -2 31.70 31.70 180.00000 2 -4 -1 5.37 5.39 0.00000 5 -1 -1 3.34 3.25 0.00000 3 3 1 14.23 14.53 0.00000 4 -2 -2 3.65 3.43 180.00000 5 1 0 37.29 35.87 180.00000 2 2 2 18.61 18.46 0.00000 3 -3 -2 0.71 0.74 0.00000 1 3 2 24.09 24.36 180.00000 2 4 1 3.59 3.54 0.00000 4 2 1 12.40 12.52 0.00000 1 5 0 99.58 102.01 180.00000 5 -1 -2 9.44 9.17 0.00000 1 -1 -3 0.68 0.69 0.00000 3 1 2 7.20 7.33 180.00000 1 -5 -1 9.48 9.22 0.00000 2 -4 -2 3.44 3.37 180.00000 0 4 2 41.25 40.58 0.00000 3 -1 -3 39.01 38.78 0.00000 1 5 1 2.17 2.18 0.00000 4 -4 -1 1.74 1.76 180.00000 2 -2 -3 141.86 146.27 180.00000 5 -3 -1 118.12 121.87 0.00000 4 4 0 42.58 44.06 180.00000 5 1 1 0.57 0.52 0.00000 5 3 0 13.29 12.23 0.00000 0 2 3 1.35 1.24 180.00000 6 0 0 39.13 37.83 0.00000 1 1 3 0.15 0.14 180.00000 3 5 0 42.28 41.85 180.00000 3 -5 -1 2.47 2.35 180.00000 6 0 -2 45.58 46.28 180.00000 6 -2 -1 22.03 22.14 0.00000 4 0 2 55.78 55.62 180.00000 5 -3 -2 11.45 11.65 180.00000 1 -3 -3 116.96 117.79 180.00000 3 3 2 0.29 0.29 0.00000 4 -2 -3 7.68 7.89 180.00000 4 -4 -2 0.98 1.01 0.00000 2 4 2 9.55 9.72 180.00000 0 6 0 43.31 43.95 180.00000 1 -5 -2 3.83 3.60 0.00000 6 2 0 3.28 3.11 180.00000 3 -3 -3 10.15 9.75 180.00000 4 4 1 13.59 12.33 180.00000 5 -1 -3 6.10 5.79 180.00000 6 -2 -2 24.23 24.00 0.00000 4 2 2 16.13 15.86 180.00000 0 6 1 13.02 12.83 0.00000 3 5 1 3.35 3.31 180.00000 5 3 1 186.93 188.68 0.00000 2 6 0 7.57 7.64 0.00000 3 -5 -2 93.62 99.37 0.00000 1 5 2 43.17 44.94 0.00000 2 -6 -1 0.26 0.25 180.00000 1 3 3 3.35 3.28 180.00000 2 2 3 51.33 49.83 180.00000 2 -4 -3 14.54 14.17 180.00000 7 -1 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2 1 12.80 12.70 0.00000 2 6 3 0.40 0.39 0.00000 3 -1 -5 11.17 11.09 180.00000 5 3 3 51.35 50.13 180.00000 8 4 0 0.45 0.44 0.00000 9 1 0 0.06 0.06 0.00000 5 -7 -2 7.82 7.60 180.00000 1 -7 -3 27.97 27.07 0.00000 3 7 2 5.89 5.70 0.00000 1 -1 -5 0.12 0.12 180.00000 2 -8 -2 3.25 3.20 0.00000 0 8 2 6.12 6.02 0.00000 6 -4 -4 0.00 0.00 0.00000 2 -2 -5 21.80 21.45 0.00000 3 -7 -3 0.11 0.11 0.00000 2 4 4 5.29 5.15 0.00000 6 6 1 0.17 0.16 0.00000 9 -3 -1 35.41 33.95 0.00000 7 -3 -4 0.18 0.17 180.00000 9 -1 -3 0.37 0.36 0.00000 4 -8 -1 3.67 3.56 180.00000 4 -2 -5 2.73 2.69 0.00000 7 -5 -3 0.16 0.16 0.00000 3 3 4 5.34 5.25 0.00000 4 8 0 12.58 12.36 180.00000 9 -3 -2 0.81 0.80 180.00000 8 0 -4 0.07 0.07 0.00000 5 -1 -5 2.89 2.82 0.00000 5 -5 -4 3.27 3.15 180.00000 7 3 2 4.40 4.23 180.00000 7 5 1 0.36 0.34 0.00000 5 7 1 21.28 20.18 180.00000 4 0 4 23.80 22.46 0.00000 1 5 4 25.24 23.77 180.00000 8 -4 -3 1.74 1.67 180.00000 6 -6 -3 0.96 0.92 180.00000 1 7 3 8.93 8.78 0.00000 3 -3 -5 1.46 1.40 180.00000 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