data_1529319 _cell_angle_alpha 90 _cell_angle_beta 108.92143(99) _cell_angle_gamma 90 _cell_length_a 10.03328(13) _cell_length_b 8.81362(11) _cell_length_c 5.529646(90) _cod_data_source_file Na0p5Li0p5FeGe2O6_300K.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 2.21 2.17 0.00000 2 0 0 7.77 7.65 180.00000 1 -1 -1 7.28 7.22 0.00000 0 2 0 11.89 11.72 0.00000 1 1 1 5.28 5.26 0.00000 0 2 1 23.78 24.25 180.00000 2 2 0 6.60 6.30 180.00000 2 -2 -1 85.59 86.44 0.00000 3 -1 -1 10.29 9.72 180.00000 3 1 0 58.13 56.79 0.00000 1 3 0 1.97 1.93 180.00000 2 0 -2 7.16 6.86 0.00000 1 -1 -2 0.11 0.11 0.00000 0 0 2 64.87 64.79 180.00000 1 -3 -1 20.38 20.47 0.00000 2 2 1 66.49 65.69 0.00000 1 3 1 2.48 2.43 0.00000 4 0 0 6.98 7.19 0.00000 3 -1 -2 12.26 12.64 180.00000 3 1 1 7.42 7.21 180.00000 2 -2 -2 0.01 0.01 0.00000 1 1 2 17.68 17.57 180.00000 0 2 2 1.03 1.03 180.00000 0 4 0 9.99 9.97 180.00000 3 -3 -1 0.62 0.60 0.00000 4 -2 -1 0.46 0.45 0.00000 3 3 0 1.80 1.81 0.00000 4 0 -2 12.53 12.48 180.00000 4 2 0 3.12 3.19 0.00000 0 4 1 28.32 28.73 180.00000 2 0 2 0.53 0.55 0.00000 1 -3 -2 0.48 0.49 180.00000 2 4 0 2.45 2.31 0.00000 2 -4 -1 34.78 34.82 0.00000 5 -1 -1 22.78 23.40 0.00000 4 -2 -2 4.35 4.37 180.00000 3 -3 -2 1.75 1.76 0.00000 5 1 0 20.57 21.02 180.00000 3 3 1 0.33 0.33 180.00000 2 2 2 4.81 4.87 0.00000 1 3 2 0.20 0.20 180.00000 5 -1 -2 8.90 8.92 0.00000 2 4 1 22.92 21.85 0.00000 1 -1 -3 4.89 4.75 180.00000 4 2 1 1.31 1.32 180.00000 3 -1 -3 5.93 6.02 0.00000 1 5 0 6.87 6.57 180.00000 3 1 2 18.26 17.53 180.00000 2 -4 -2 7.14 7.28 180.00000 2 -2 -3 55.22 55.79 180.00000 0 4 2 39.81 37.07 0.00000 1 -5 -1 0.99 1.00 0.00000 5 -3 -1 83.34 84.21 0.00000 4 -4 -1 0.06 0.06 0.00000 0 2 3 7.55 7.60 0.00000 1 5 1 0.80 0.78 0.00000 4 4 0 22.38 21.36 180.00000 6 0 -2 4.61 4.57 180.00000 1 1 3 2.21 2.08 180.00000 5 1 1 12.44 11.70 0.00000 5 3 0 0.94 0.90 0.00000 6 0 0 3.62 3.62 0.00000 4 -2 -3 0.55 0.55 180.00000 5 -3 -2 2.11 2.10 180.00000 6 -2 -1 10.80 10.74 0.00000 1 -3 -3 36.29 37.09 180.00000 3 -5 -1 1.66 1.69 180.00000 3 5 0 30.67 31.59 180.00000 5 -1 -3 18.96 19.72 180.00000 4 -4 -2 5.93 5.97 0.00000 3 -3 -3 0.22 0.22 0.00000 4 0 2 23.50 23.47 180.00000 3 3 2 1.69 1.69 0.00000 6 -2 -2 2.40 2.41 0.00000 2 4 2 4.94 4.95 180.00000 6 2 0 0.03 0.03 0.00000 1 -5 -2 0.17 0.17 0.00000 0 6 0 30.74 30.57 180.00000 4 4 1 0.84 0.83 180.00000 4 2 2 13.70 13.41 180.00000 3 -5 -2 52.98 52.09 0.00000 1 3 3 1.41 1.40 180.00000 5 3 1 74.33 74.10 0.00000 3 5 1 1.20 1.18 180.00000 0 6 1 6.00 5.92 0.00000 2 -4 -3 27.80 27.57 180.00000 7 -1 -1 2.64 2.59 180.00000 2 2 3 41.98 40.71 180.00000 1 5 2 2.18 2.14 0.00000 2 6 0 5.21 5.18 0.00000 2 -6 -1 4.82 4.91 180.00000 7 -1 -2 46.71 49.28 180.00000 2 0 -4 7.89 8.00 180.00000 5 -3 -3 46.34 47.78 180.00000 0 4 3 9.70 9.56 0.00000 3 -1 -4 29.52 29.95 0.00000 6 -2 -3 1.99 2.00 180.00000 4 0 -4 9.80 9.77 0.00000 4 -4 -3 0.14 0.14 0.00000 1 -1 -4 2.10 2.02 180.00000 7 1 0 27.43 26.06 0.00000 3 1 3 1.58 1.52 0.00000 6 -4 -1 1.13 1.11 0.00000 6 2 1 15.79 15.05 0.00000 5 1 2 9.14 8.82 0.00000 2 6 1 2.01 1.93 180.00000 5 -5 -1 2.86 2.75 0.00000 2 -2 -4 2.41 2.39 180.00000 0 0 4 27.80 28.11 0.00000 6 -4 -2 1.91 1.88 0.00000 5 5 0 8.04 7.74 0.00000 2 -6 -2 15.41 14.70 180.00000 4 -2 -4 0.67 0.64 0.00000 7 -3 -1 14.82 14.10 180.00000 6 4 0 1.16 1.11 0.00000 0 6 2 65.68 63.11 0.00000 7 -1 -3 4.46 4.45 0.00000 5 -1 -4 9.30 9.35 180.00000 5 -5 -2 12.90 12.92 180.00000 1 -5 -3 0.42 0.42 180.00000 7 -3 -2 0.62 0.61 0.00000 4 -6 -1 0.02 0.02 0.00000 3 -5 -3 1.08 1.08 0.00000 4 4 2 11.54 11.32 0.00000 0 2 4 6.14 6.09 0.00000 4 6 0 15.60 14.98 180.00000 1 7 0 1.22 1.17 180.00000 3 -3 -4 0.05 0.05 0.00000 3 5 2 38.31 37.60 0.00000 8 0 -2 0.70 0.69 180.00000 2 4 3 12.13 12.01 180.00000 1 -3 -4 0.89 0.88 0.00000 7 3 0 3.00 2.95 180.00000 1 1 4 1.01 1.00 0.00000 3 3 3 1.06 1.04 0.00000 1 -7 -1 7.10 6.87 180.00000 5 3 2 0.78 0.78 180.00000 6 0 -4 12.59 12.79 0.00000 4 -6 -2 6.79 6.86 0.00000 7 1 1 1.43 1.45 180.00000 1 7 1 4.09 4.06 180.00000 8 -2 -1 9.85 9.73 0.00000 8 -2 -2 0.02 0.02 0.00000 6 -4 -3 0.14 0.14 0.00000 1 5 3 0.47 0.47 180.00000 5 5 1 1.41 1.42 0.00000 6 0 2 0.22 0.23 0.00000 2 6 2 3.31 3.35 180.00000 8 0 0 0.94 0.94 0.00000 7 -3 -3 13.18 13.08 0.00000 4 2 3 4.33 4.30 0.00000 5 -3 -4 0.05 0.05 180.00000 6 4 1 4.02 4.05 0.00000 6 -2 -4 0.75 0.76 0.00000 3 -7 -1 1.18 1.20 0.00000 4 6 1 0.02 0.03 0.00000 2 -4 -4 0.30 0.30 0.00000 3 7 0 1.12 1.14 180.00000 5 -5 -3 3.07 3.13 180.00000 2 0 4 0.67 0.68 180.00000 6 2 2 0.92 0.93 0.00000 2 -6 -3 4.04 4.07 0.00000 4 -4 -4 3.07 3.08 180.00000 1 -7 -2 0.67 0.68 180.00000 8 2 0 0.61 0.62 180.00000 1 3 4 0.96 0.97 180.00000 7 -1 -4 26.68 28.00 0.00000 8 -2 -3 10.89 11.18 180.00000 2 2 4 2.99 3.04 180.00000 7 3 1 7.25 7.35 180.00000 0 4 4 9.55 9.64 180.00000 0 6 3 2.22 2.26 180.00000 3 -7 -2 5.12 5.23 0.00000 3 7 1 1.04 1.05 0.00000 7 -5 -1 0.19 0.19 180.00000 4 -6 -3 0.05 0.05 180.00000 1 7 2 0.42 0.43 0.00000 5 1 3 3.35 3.38 180.00000 6 -6 -1 0.03 0.03 0.00000 9 -1 -2 3.58 3.56 0.00000 0 8 0 0.02 0.02 0.00000 7 -5 -2 38.60 34.93 0.00000 3 -1 -5 3.62 3.36 180.00000 9 -1 -1 3.48 3.28 0.00000 8 -4 -1 2.21 2.20 0.00000 3 -5 -4 24.22 24.20 180.00000 6 -6 -2 6.75 6.67 0.00000 8 -4 -2 0.22 0.22 180.00000 3 1 4 12.52 12.55 0.00000 0 8 1 6.07 6.06 0.00000 6 6 0 0.13 0.13 0.00000 1 -5 -4 0.64 0.62 0.00000 7 5 0 37.22 36.16 180.00000 3 5 3 0.19 0.18 0.00000 2 8 0 0.03 0.03 180.00000 4 4 3 2.95 2.93 0.00000 1 -1 -5 2.60 2.61 0.00000 5 5 2 2.51 2.53 180.00000 6 -4 -4 0.58 0.59 180.00000 8 0 -4 0.71 0.73 180.00000 5 -1 -5 9.50 9.76 0.00000 2 -8 -1 28.52 29.63 180.00000 7 -3 -4 0.73 0.76 180.00000 2 -2 -5 18.87 19.52 0.00000 5 -7 -1 25.57 25.90 180.00000 4 -2 -5 0.31 0.31 0.00000 7 1 2 24.11 24.12 180.00000 9 -1 -3 1.99 1.97 180.00000 4 6 2 11.69 11.43 0.00000 8 2 1 8.21 8.18 0.00000 5 7 0 5.75 5.75 0.00000 6 4 2 0.09 0.09 0.00000 9 1 0 0.92 0.92 180.00000 2 6 3 1.06 1.06 0.00000 8 4 0 0.13 0.13 0.00000 5 3 3 31.70 31.70 180.00000 7 -5 -3 0.57 0.58 0.00000 5 -5 -4 3.15 3.16 0.00000 5 -7 -2 5.73 5.78 180.00000 9 -3 -2 0.00 0.00 180.00000 8 -2 -4 0.58 0.58 180.00000 2 8 1 27.96 27.37 180.00000 1 -7 -3 9.49 9.28 0.00000 8 -4 -3 4.38 4.30 180.00000 3 -3 -5 3.44 3.39 180.00000 9 -3 -1 22.19 21.82 0.00000 2 4 4 5.90 5.86 0.00000 3 -7 -3 1.50 1.50 180.00000 3 7 2 5.79 5.69 0.00000 6 -6 -3 0.29 0.29 180.00000 3 3 4 0.03 0.03 180.00000 2 -8 -2 0.15 0.15 180.00000 0 2 5 2.54 2.54 180.00000 1 5 4 5.32 5.19 180.00000 0 8 2 0.91 0.89 0.00000 4 0 4 11.69 11.37 0.00000 6 -2 -5 0.17 0.17 0.00000 1 -3 -5 26.69 25.27 0.00000 6 6 1 0.34 0.34 180.00000 5 -3 -5 21.75 21.58 0.00000 4 -8 -1 0.17 0.17 0.00000 2 -6 -4 3.32 3.30 0.00000 7 3 2 0.05 0.05 0.00000 9 -3 -3 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