data_1529341 _cell_angle_alpha 90 _cell_angle_beta 106.1333(14) _cell_angle_gamma 90 _cell_length_a 9.78235(44) _cell_length_b 8.99721(41) _cell_length_c 5.28777(23) _cod_data_source_file CaMg0p6NaSc0p4Si2O6.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 1.05 1.04 0.00000 2 0 0 0.48 0.47 0.00000 0 2 0 8.46 8.22 0.00000 1 -1 -1 0.56 0.52 0.00000 1 1 1 0.19 0.18 180.00000 0 2 1 13.77 13.40 180.00000 2 2 0 45.87 45.33 180.00000 2 -2 -1 286.11 285.22 0.00000 3 1 0 95.51 93.60 0.00000 3 -1 -1 72.90 72.35 180.00000 1 3 0 0.92 0.89 0.00000 1 -3 -1 84.30 84.74 0.00000 2 0 -2 3.67 3.73 0.00000 0 0 2 159.45 161.16 180.00000 1 -1 -2 0.09 0.09 0.00000 2 2 1 155.97 157.25 0.00000 1 3 1 1.38 1.30 180.00000 4 0 0 2.85 3.03 0.00000 3 1 1 59.91 59.21 180.00000 0 4 0 0.80 0.82 180.00000 3 -1 -2 0.24 0.24 0.00000 1 1 2 58.71 55.59 180.00000 2 -2 -2 2.32 2.22 0.00000 0 2 2 37.25 35.26 0.00000 3 3 0 42.27 41.70 0.00000 3 -3 -1 98.39 97.21 0.00000 4 -2 -1 54.50 55.74 0.00000 4 2 0 2.73 2.55 180.00000 0 4 1 98.23 96.41 180.00000 4 0 -2 65.73 65.26 180.00000 2 4 0 0.00 0.00 0.00000 2 0 2 41.89 40.61 180.00000 1 -3 -2 29.98 28.80 180.00000 2 -4 -1 10.65 10.66 0.00000 5 -1 -1 5.19 5.09 0.00000 3 3 1 16.22 16.08 0.00000 4 -2 -2 6.00 6.13 180.00000 5 1 0 40.47 39.48 180.00000 2 2 2 17.81 17.62 0.00000 3 -3 -2 1.26 1.30 0.00000 1 3 2 22.83 23.18 180.00000 2 4 1 5.17 5.29 0.00000 4 2 1 14.58 14.33 0.00000 1 5 0 108.90 111.50 180.00000 5 -1 -2 5.69 5.64 0.00000 1 -1 -3 0.07 0.07 0.00000 3 1 2 11.10 11.19 180.00000 1 -5 -1 12.57 11.79 0.00000 2 -4 -2 3.38 3.24 180.00000 0 4 2 49.28 48.26 0.00000 3 -1 -3 38.27 40.28 0.00000 1 5 1 2.69 2.46 0.00000 4 -4 -1 0.63 0.58 180.00000 2 -2 -3 165.67 166.23 180.00000 5 -3 -1 139.08 138.42 0.00000 4 4 0 54.91 55.29 180.00000 5 1 1 1.27 1.25 0.00000 5 3 0 10.57 10.39 0.00000 0 2 3 2.52 2.49 180.00000 1 1 3 0.75 0.71 180.00000 6 0 0 45.03 43.11 0.00000 3 5 0 48.79 48.40 180.00000 3 -5 -1 3.10 3.13 180.00000 6 0 -2 48.93 50.11 180.00000 6 -2 -1 25.56 26.16 0.00000 4 0 2 62.55 61.46 180.00000 5 -3 -2 11.81 11.85 180.00000 1 -3 -3 124.84 127.39 180.00000 4 -2 -3 7.91 7.78 180.00000 3 3 2 0.56 0.57 0.00000 4 -4 -2 3.28 3.21 0.00000 0 6 0 51.14 51.21 180.00000 2 4 2 6.97 6.99 180.00000 1 -5 -2 4.63 4.55 0.00000 3 -3 -3 12.83 13.02 180.00000 6 2 0 2.12 2.15 180.00000 4 4 1 10.80 10.16 180.00000 5 -1 -3 7.17 7.09 180.00000 6 -2 -2 25.70 26.58 0.00000 4 2 2 20.63 21.31 180.00000 0 6 1 11.37 11.77 0.00000 3 5 1 4.30 4.43 180.00000 2 6 0 7.41 7.33 0.00000 5 3 1 214.10 211.58 0.00000 3 -5 -2 109.52 115.23 0.00000 1 5 2 41.46 43.18 0.00000 2 -6 -1 0.94 0.98 180.00000 1 3 3 4.11 4.26 180.00000 2 2 3 57.14 56.40 180.00000 2 -4 -3 19.70 19.96 180.00000 7 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7 1 38.54 37.69 180.00000 7 3 0 0.61 0.59 180.00000 5 3 2 5.38 5.25 180.00000 3 3 3 0.13 0.13 180.00000 0 2 4 2.87 2.80 0.00000 7 -1 -3 10.27 10.03 0.00000 5 -1 -4 2.05 2.01 180.00000 4 -6 -2 0.05 0.05 0.00000 5 5 1 4.51 4.46 0.00000 7 1 1 2.97 2.93 180.00000 1 1 4 0.04 0.04 180.00000 3 -3 -4 8.25 8.38 0.00000 2 6 2 0.22 0.22 180.00000 8 0 -2 7.89 8.01 180.00000 1 -3 -4 1.89 1.91 0.00000 1 5 3 7.58 7.51 180.00000 6 0 2 0.12 0.12 0.00000 3 7 0 0.99 0.97 0.00000 3 -7 -1 0.39 0.38 180.00000 4 6 1 2.06 2.00 0.00000 6 4 1 0.84 0.82 0.00000 8 -2 -1 14.36 14.17 0.00000 4 2 3 0.10 0.10 0.00000 8 0 0 24.49 24.40 0.00000 8 -2 -2 3.55 3.56 0.00000 6 -4 -3 9.02 9.16 0.00000 6 0 -4 52.95 54.95 0.00000 1 -7 -2 9.95 10.33 180.00000 6 2 2 11.52 11.66 0.00000 2 0 4 3.37 3.38 0.00000 5 -5 -3 10.23 10.50 180.00000 2 -6 -3 0.85 0.87 180.00000 7 -3 -3 6.58 6.66 0.00000 2 -4 -4 1.78 1.81 180.00000 8 2 0 3.51 3.44 180.00000 5 -3 -4 2.76 2.75 0.00000 3 7 1 1.26 1.25 180.00000 7 3 1 2.80 2.81 180.00000 0 8 0 0.06 0.06 180.00000 1 3 4 0.13 0.13 0.00000 3 -7 -2 2.89 2.92 0.00000 0 6 3 5.30 5.36 180.00000 1 7 2 0.27 0.27 180.00000 6 -2 -4 0.02 0.02 0.00000 2 2 4 19.07 19.08 180.00000 4 -4 -4 8.61 8.68 180.00000 0 4 4 1.56 1.58 180.00000 6 -6 -1 2.42 2.44 0.00000 7 -5 -1 0.52 0.53 0.00000 5 1 3 0.86 0.87 0.00000 0 8 1 3.30 3.34 0.00000 4 -6 -3 0.88 0.89 180.00000 2 8 0 4.43 4.45 180.00000 8 -2 -3 34.83 35.03 180.00000 2 -8 -1 68.92 68.71 180.00000 6 6 0 0.13 0.13 0.00000 7 -5 -2 68.88 67.71 0.00000 7 -1 -4 8.08 7.74 0.00000 9 -1 -1 0.06 0.06 180.00000 7 5 0 103.03 98.93 180.00000 5 5 2 0.27 0.26 0.00000 3 5 3 0.01 0.01 0.00000 6 -6 -2 27.76 27.24 0.00000 5 -7 -1 58.88 58.22 180.00000 8 -4 -1 1.49 1.46 180.00000 4 4 3 12.84 12.57 0.00000 9 -1 -2 5.89 5.93 0.00000 4 6 2 1.58 1.59 0.00000 3 1 4 21.31 21.44 0.00000 5 7 0 15.02 14.81 0.00000 3 -5 -4 42.58 41.99 180.00000 7 1 2 21.63 21.47 180.00000 8 -4 -2 0.17 0.17 0.00000 1 -5 -4 2.14 2.10 180.00000 2 8 1 22.20 21.91 180.00000 6 4 2 0.79 0.78 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