data_1529342 _cell_angle_alpha 90 _cell_angle_beta 105.9792(11) _cell_angle_gamma 90 _cell_length_a 9.76484(23) _cell_length_b 8.97439(21) _cell_length_c 5.26841(12) _cod_data_source_file CaMg0p8NaSc0p2Si2O6.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 0.09 0.09 0.00000 2 0 0 0.50 0.50 0.00000 0 2 0 5.04 4.97 0.00000 1 -1 -1 0.34 0.33 180.00000 1 1 1 2.11 2.21 180.00000 0 2 1 16.80 16.56 180.00000 2 2 0 52.47 52.19 180.00000 2 -2 -1 277.39 274.98 0.00000 3 1 0 81.22 80.01 0.00000 3 -1 -1 89.19 89.19 180.00000 1 3 0 2.75 2.72 0.00000 1 -3 -1 85.56 85.64 0.00000 2 0 -2 4.89 4.94 0.00000 0 0 2 158.65 159.38 180.00000 1 -1 -2 0.41 0.41 0.00000 2 2 1 157.05 158.33 0.00000 1 3 1 3.04 2.81 180.00000 4 0 0 2.88 3.08 0.00000 3 1 1 71.06 70.28 180.00000 0 4 0 0.38 0.38 180.00000 3 -1 -2 0.98 0.94 0.00000 1 1 2 52.42 50.00 180.00000 2 -2 -2 4.47 4.35 0.00000 0 2 2 44.35 42.49 0.00000 3 3 0 47.76 47.33 0.00000 3 -3 -1 101.52 99.64 0.00000 4 -2 -1 52.51 52.41 0.00000 4 2 0 5.00 4.78 180.00000 0 4 1 107.04 105.52 180.00000 2 4 0 0.87 0.87 0.00000 4 0 -2 68.53 69.03 180.00000 2 0 2 44.82 43.82 180.00000 1 -3 -2 40.33 38.94 180.00000 2 -4 -1 4.97 4.99 0.00000 5 -1 -1 2.78 2.73 0.00000 3 3 1 16.36 16.40 0.00000 4 -2 -2 4.18 4.20 180.00000 5 1 0 43.30 42.86 180.00000 2 2 2 21.44 21.41 0.00000 3 -3 -2 0.59 0.61 0.00000 1 3 2 26.61 27.02 180.00000 2 4 1 3.04 3.12 0.00000 4 2 1 11.25 11.36 0.00000 1 5 0 110.80 113.99 180.00000 5 -1 -2 10.18 10.24 0.00000 1 -1 -3 0.98 1.00 0.00000 3 1 2 6.48 6.61 180.00000 1 -5 -1 12.34 11.71 0.00000 2 -4 -2 4.56 4.54 180.00000 0 4 2 44.65 44.42 0.00000 3 -1 -3 47.65 48.22 0.00000 1 5 1 2.10 2.01 0.00000 4 -4 -1 1.78 1.68 180.00000 2 -2 -3 166.93 164.73 180.00000 5 -3 -1 134.16 132.70 0.00000 4 4 0 50.72 51.92 180.00000 5 1 1 0.25 0.24 0.00000 5 3 0 16.02 15.77 0.00000 0 2 3 1.91 1.86 180.00000 6 0 0 40.95 39.93 0.00000 1 1 3 0.14 0.14 180.00000 3 5 0 47.86 47.84 180.00000 3 -5 -1 2.22 2.21 180.00000 6 0 -2 49.61 50.78 180.00000 6 -2 -1 27.37 27.92 0.00000 4 0 2 64.47 65.14 180.00000 5 -3 -2 14.10 14.32 180.00000 1 -3 -3 131.92 132.08 180.00000 3 3 2 0.25 0.25 0.00000 4 -2 -3 7.63 7.58 180.00000 4 -4 -2 1.20 1.19 0.00000 2 4 2 12.49 12.50 180.00000 0 6 0 48.52 48.45 180.00000 1 -5 -2 3.74 3.67 0.00000 6 2 0 4.25 4.25 180.00000 3 -3 -3 11.49 11.59 180.00000 4 4 1 15.50 15.10 180.00000 5 -1 -3 5.33 5.39 180.00000 6 -2 -2 29.90 30.96 0.00000 4 2 2 17.73 17.94 180.00000 0 6 1 18.64 19.21 0.00000 3 5 1 3.58 3.69 180.00000 5 3 1 209.62 212.81 0.00000 2 6 0 8.95 9.07 0.00000 3 -5 -2 108.19 112.65 0.00000 1 5 2 47.67 49.09 0.00000 2 -6 -1 0.63 0.65 180.00000 1 3 3 3.09 3.15 180.00000 2 2 3 55.08 53.93 180.00000 2 -4 -3 15.75 15.72 180.00000 7 -1 -1 11.77 11.71 180.00000 0 4 3 18.47 18.42 0.00000 2 6 1 4.12 4.10 0.00000 7 -1 -2 88.64 87.55 180.00000 6 2 1 54.59 54.65 0.00000 5 1 2 13.67 13.73 0.00000 7 1 0 14.77 14.82 0.00000 3 1 3 11.77 11.84 0.00000 5 -3 -3 42.20 42.99 180.00000 5 -5 -1 1.72 1.73 0.00000 2 0 -4 1.16 1.17 180.00000 6 -4 -1 1.52 1.53 180.00000 4 -4 -3 12.25 12.19 0.00000 5 5 0 0.36 0.36 0.00000 3 -1 -4 50.71 51.50 0.00000 6 -2 -3 2.28 2.34 180.00000 1 -1 -4 20.38 20.94 180.00000 2 -6 -2 49.09 50.73 180.00000 0 6 2 84.76 87.73 0.00000 6 4 0 7.86 8.08 0.00000 1 7 0 0.25 0.26 180.00000 4 0 -4 27.84 28.73 0.00000 4 -6 -1 11.07 11.36 0.00000 0 0 4 50.95 51.47 0.00000 6 -4 -2 2.55 2.58 0.00000 7 -3 -1 17.91 17.93 180.00000 2 -2 -4 4.32 4.32 180.00000 4 6 0 1.24 1.25 180.00000 4 4 2 14.08 14.19 0.00000 5 -5 -2 2.04 2.06 0.00000 1 -5 -3 0.03 0.03 180.00000 3 5 2 110.95 114.11 0.00000 1 -7 -1 21.50 21.65 180.00000 3 -5 -3 2.84 2.78 0.00000 7 -3 -2 9.49 9.36 180.00000 2 4 3 0.05 0.05 0.00000 5 3 2 7.88 7.73 180.00000 7 3 0 0.39 0.38 180.00000 3 3 3 0.13 0.13 180.00000 4 -2 -4 8.08 8.04 180.00000 1 7 1 37.14 36.96 180.00000 0 2 4 2.15 2.14 0.00000 7 -1 -3 14.58 14.52 0.00000 5 -1 -4 1.88 1.83 180.00000 7 1 1 5.06 4.93 180.00000 5 5 1 3.99 3.88 0.00000 4 -6 -2 0.04 0.04 180.00000 1 1 4 0.01 0.01 180.00000 2 6 2 0.41 0.40 180.00000 8 0 -2 7.92 7.91 180.00000 3 -3 -4 9.58 9.65 0.00000 1 -3 -4 2.65 2.66 0.00000 6 0 2 0.29 0.29 0.00000 1 5 3 8.20 8.02 180.00000 3 7 0 2.07 2.02 0.00000 4 6 1 4.60 4.51 0.00000 3 -7 -1 0.11 0.11 180.00000 6 4 1 0.44 0.44 0.00000 4 2 3 0.21 0.21 0.00000 8 -2 -1 11.39 11.39 0.00000 8 0 0 28.44 28.63 0.00000 8 -2 -2 5.19 5.15 0.00000 6 -4 -3 12.50 12.67 0.00000 1 -7 -2 12.08 12.41 180.00000 6 2 2 14.17 14.62 0.00000 6 0 -4 52.71 54.58 0.00000 2 0 4 3.29 3.36 0.00000 5 -5 -3 10.76 10.82 180.00000 2 -6 -3 2.32 2.29 180.00000 2 -4 -4 0.59 0.58 180.00000 7 -3 -3 6.90 6.77 0.00000 8 2 0 4.01 3.93 180.00000 3 7 1 1.09 1.09 180.00000 5 -3 -4 5.75 5.71 0.00000 7 3 1 2.79 2.77 180.00000 1 3 4 0.59 0.59 0.00000 0 8 0 0.10 0.10 180.00000 3 -7 -2 1.32 1.33 0.00000 0 6 3 8.59 8.58 180.00000 1 7 2 0.46 0.46 180.00000 6 -2 -4 0.17 0.17 180.00000 2 2 4 23.62 23.53 180.00000 4 -4 -4 6.45 6.56 180.00000 5 1 3 2.44 2.49 0.00000 0 4 4 1.02 1.04 180.00000 7 -5 -1 0.85 0.87 0.00000 6 -6 -1 4.41 4.50 0.00000 0 8 1 3.87 3.92 0.00000 2 8 0 7.22 7.33 180.00000 4 -6 -3 2.21 2.24 180.00000 8 -2 -3 32.64 32.66 180.00000 6 6 0 0.58 0.58 0.00000 2 -8 -1 71.53 71.18 180.00000 7 -5 -2 70.62 69.11 0.00000 5 5 2 0.33 0.32 0.00000 9 -1 -1 0.43 0.42 180.00000 7 5 0 104.78 101.81 180.00000 3 5 3 0.03 0.02 180.00000 7 -1 -4 5.65 5.50 0.00000 4 4 3 16.04 15.69 0.00000 8 -4 -1 3.74 3.70 180.00000 6 -6 -2 23.45 23.43 0.00000 5 -7 -1 60.73 60.89 180.00000 4 6 2 1.22 1.23 0.00000 3 1 4 17.89 17.93 0.00000 9 -1 -2 6.77 6.80 0.00000 7 1 2 18.44 18.48 180.00000 5 7 0 16.18 16.00 0.00000 8 -4 -2 0.16 0.16 0.00000 3 -5 -4 43.55 42.67 180.00000 1 -5 -4 1.99 1.94 180.00000 6 4 2 0.18 0.18 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