#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/93/1529340.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529340 _cell_angle_alpha 90 _cell_angle_beta 106.3587(12) _cell_angle_gamma 90 _cell_length_a 9.79577(20) _cell_length_b 9.01952(19) _cell_length_c 5.30306(11) _cod_data_source_file CaMg0p4NaSc0p6Si2O6.fcf _cod_data_source_block a #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1 #END Tags that were not found in dictionaries 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 2.22 2.26 0.00000 2 0 0 0.44 0.44 0.00000 0 2 0 11.51 11.10 0.00000 1 -1 -1 2.65 2.50 0.00000 1 1 1 0.80 0.77 0.00000 0 2 1 10.86 10.28 180.00000 2 2 0 34.66 34.38 180.00000 2 -2 -1 265.39 265.91 0.00000 3 1 0 96.56 94.98 0.00000 3 -1 -1 52.37 51.97 180.00000 1 3 0 0.06 0.06 0.00000 1 -3 -1 71.82 72.03 0.00000 2 0 -2 3.56 3.49 0.00000 0 0 2 144.87 146.18 180.00000 1 -1 -2 0.08 0.08 180.00000 2 2 1 139.40 140.95 0.00000 1 3 1 0.61 0.59 180.00000 4 0 0 1.94 2.08 0.00000 3 1 1 43.00 43.15 180.00000 0 4 0 0.89 0.90 180.00000 3 -1 -2 0.10 0.10 180.00000 1 1 2 59.23 56.10 180.00000 2 -2 -2 1.68 1.59 0.00000 0 2 2 27.54 26.49 0.00000 3 3 0 26.91 25.72 0.00000 3 -3 -1 89.32 86.38 0.00000 4 -2 -1 50.73 50.75 0.00000 4 2 0 2.15 2.06 180.00000 0 4 1 82.06 80.12 180.00000 4 0 -2 57.69 57.16 180.00000 2 4 0 0.71 0.70 180.00000 2 0 2 34.09 32.68 180.00000 1 -3 -2 16.42 15.64 180.00000 2 -4 -1 15.49 15.45 0.00000 5 -1 -1 9.11 9.08 0.00000 3 3 1 14.54 14.50 0.00000 4 -2 -2 7.44 7.46 180.00000 5 1 0 30.01 29.41 180.00000 2 2 2 12.38 12.22 0.00000 3 -3 -2 4.50 4.47 0.00000 1 3 2 17.28 17.54 180.00000 2 4 1 5.92 6.06 0.00000 4 2 1 15.64 15.73 0.00000 1 5 0 94.67 97.02 180.00000 5 -1 -2 3.54 3.58 0.00000 1 -1 -3 0.33 0.33 180.00000 3 1 2 14.52 14.69 180.00000 1 -5 -1 7.26 6.97 0.00000 2 -4 -2 0.78 0.72 180.00000 0 4 2 49.89 48.57 0.00000 3 -1 -3 25.74 26.94 0.00000 1 5 1 0.92 0.91 0.00000 4 -4 -1 0.11 0.11 180.00000 2 -2 -3 145.89 148.15 180.00000 5 -3 -1 125.52 123.58 0.00000 4 4 0 60.59 60.23 180.00000 5 1 1 3.53 3.42 0.00000 5 3 0 4.38 4.27 0.00000 0 2 3 2.04 2.03 180.00000 1 1 3 2.74 2.71 180.00000 6 0 0 39.30 38.75 0.00000 3 5 0 39.20 39.20 180.00000 3 -5 -1 3.89 3.92 180.00000 6 0 -2 41.81 43.26 180.00000 6 -2 -1 21.24 21.59 0.00000 4 0 2 50.62 49.81 180.00000 5 -3 -2 5.87 5.81 180.00000 1 -3 -3 105.44 108.28 180.00000 4 -2 -3 6.96 7.07 180.00000 3 3 2 1.50 1.52 0.00000 4 -4 -2 4.98 5.05 0.00000 0 6 0 46.40 47.33 180.00000 2 4 2 3.06 3.09 180.00000 1 -5 -2 4.14 4.08 0.00000 3 -3 -3 11.84 12.13 180.00000 6 2 0 1.28 1.28 180.00000 4 4 1 5.84 5.51 180.00000 5 -1 -3 10.49 10.08 180.00000 6 -2 -2 18.70 18.96 0.00000 4 2 2 22.62 23.43 180.00000 0 6 1 2.31 2.35 0.00000 3 5 1 6.61 6.64 180.00000 2 6 0 5.71 5.73 0.00000 5 3 1 178.86 182.21 0.00000 3 -5 -2 94.64 97.70 0.00000 1 5 2 31.77 32.77 0.00000 2 -6 -1 1.49 1.51 180.00000 1 3 3 3.63 3.66 180.00000 2 2 3 49.57 49.12 180.00000 2 -4 -3 21.83 22.18 180.00000 7 -1 -1 3.62 3.63 180.00000 0 4 3 10.74 10.50 0.00000 2 6 1 0.06 0.06 0.00000 7 -1 -2 85.58 87.25 180.00000 5 -3 -3 36.94 37.24 180.00000 6 2 1 41.78 41.57 0.00000 7 1 0 19.40 19.17 0.00000 5 1 2 11.28 11.15 0.00000 3 1 3 6.60 6.52 0.00000 2 0 -4 2.68 2.66 180.00000 5 -5 -1 2.79 2.78 0.00000 6 -4 -1 0.37 0.37 180.00000 4 -4 -3 6.35 6.34 0.00000 5 5 0 0.44 0.45 0.00000 3 -1 -4 53.95 55.25 0.00000 6 -2 -3 2.80 2.85 180.00000 1 -1 -4 8.71 8.95 180.00000 2 -6 -2 40.58 41.91 180.00000 0 6 2 90.09 94.08 0.00000 6 4 0 2.32 2.33 0.00000 4 0 -4 24.90 25.62 0.00000 1 7 0 0.73 0.74 180.00000 4 -6 -1 2.59 2.62 0.00000 6 -4 -2 6.08 6.10 0.00000 0 0 4 46.71 46.88 0.00000 2 -2 -4 3.14 3.15 180.00000 7 -3 -1 15.86 15.90 180.00000 4 6 0 2.70 2.71 180.00000 4 4 2 15.13 15.16 0.00000 5 -5 -2 1.16 1.16 0.00000 1 -5 -3 0.26 0.26 180.00000 3 5 2 98.48 98.30 0.00000 1 -7 -1 22.61 22.92 180.00000 3 -5 -3 4.13 4.08 0.00000 7 -3 -2 4.92 4.86 180.00000 4 -2 -4 1.69 1.65 180.00000 2 4 3 1.28 1.25 180.00000 1 7 1 35.37 35.16 180.00000 7 3 0 1.45 1.44 180.00000 5 3 2 1.26 1.25 180.00000 3 3 3 0.11 0.10 0.00000 0 2 4 3.32 3.29 0.00000 7 -1 -3 5.06 5.02 0.00000 5 -1 -4 1.10 1.09 180.00000 4 -6 -2 0.17 0.17 0.00000 5 5 1 4.02 3.98 0.00000 7 1 1 0.71 0.70 180.00000 1 1 4 0.05 0.05 180.00000 3 -3 -4 4.82 4.79 0.00000 2 6 2 0.05 0.05 180.00000 8 0 -2 5.33 5.29 180.00000 1 -3 -4 0.22 0.22 0.00000 1 5 3 4.71 4.62 180.00000 6 0 2 0.11 0.11 180.00000 3 7 0 0.58 0.57 0.00000 3 -7 -1 0.29 0.29 180.00000 4 6 1 0.47 0.47 0.00000 6 4 1 1.63 1.63 0.00000 8 -2 -1 13.30 13.33 0.00000 4 2 3 0.09 0.09 180.00000 8 0 0 18.75 19.05 0.00000 8 -2 -2 1.99 2.05 0.00000 6 -4 -3 5.37 5.52 0.00000 6 0 -4 42.96 45.09 0.00000 1 -7 -2 8.75 9.03 180.00000 6 2 2 8.43 8.36 0.00000 2 0 4 2.75 2.76 0.00000 5 -5 -3 6.71 6.84 180.00000 2 -6 -3 0.11 0.12 180.00000 7 -3 -3 5.97 6.09 0.00000 2 -4 -4 3.30 3.37 180.00000 8 2 0 1.42 1.40 180.00000 5 -3 -4 0.95 0.93 0.00000 3 7 1 1.13 1.10 180.00000 7 3 1 2.96 2.98 180.00000 0 8 0 0.05 0.05 0.00000 1 3 4 0.17 0.17 180.00000 3 -7 -2 3.58 3.61 0.00000 0 6 3 1.51 1.52 180.00000 1 7 2 0.30 0.30 180.00000 6 -2 -4 0.18 0.18 0.00000 2 2 4 12.79 12.71 180.00000 4 -4 -4 10.02 9.97 180.00000 0 4 4 2.38 2.38 180.00000 6 -6 -1 0.21 0.21 0.00000 7 -5 -1 0.00 0.00 0.00000 5 1 3 0.02 0.02 0.00000 0 8 1 3.12 3.16 0.00000 4 -6 -3 0.00 0.00 180.00000 2 8 0 0.92 0.93 180.00000 8 -2 -3 29.06 29.48 180.00000 2 -8 -1 56.75 55.82 180.00000 6 6 0 0.02 0.02 180.00000 7 -5 -2 54.45 52.99 0.00000 7 -1 -4 8.82 8.53 0.00000 9 -1 -1 0.08 0.08 0.00000 7 5 0 85.79 83.26 180.00000 5 5 2 0.13 0.12 0.00000 3 5 3 0.61 0.60 0.00000 6 -6 -2 27.74 27.08 0.00000 5 -7 -1 47.18 46.38 180.00000 8 -4 -1 0.28 0.27 180.00000 4 4 3 8.91 8.73 0.00000 9 -1 -2 3.61 3.61 0.00000 4 6 2 1.28 1.28 0.00000 3 1 4 22.91 23.02 0.00000 5 7 0 14.33 14.19 0.00000 3 -5 -4 31.29 30.98 180.00000 7 1 2 22.17 21.92 180.00000 8 -4 -2 0.70 0.69 0.00000 1 -5 -4 1.54 1.51 180.00000 2 8 1 19.41 19.47 180.00000 6 4 2 1.73 1.74 0.00000 3 -1 -5 7.15 7.17 180.00000 2 6 3 1.72 1.71 0.00000 8 2 1 12.91 12.85 0.00000 5 3 3 48.54 47.12 180.00000 8 4 0 0.08 0.08 0.00000 5 -7 -2 6.74 6.59 180.00000 1 -7 -3 22.97 23.14 0.00000 9 1 0 0.65 0.66 0.00000 3 7 2 8.18 8.27 0.00000 1 -1 -5 0.04 0.04 0.00000 2 -8 -2 0.02 0.02 0.00000 6 -4 -4 0.04 0.04 0.00000 0 8 2 3.07 3.08 0.00000 2 -2 -5 20.55 20.64 0.00000 3 -7 -3 0.14 0.14 0.00000 7 -3 -4 0.69 0.69 180.00000 2 4 4 3.01 3.03 0.00000 9 -1 -3 0.02 0.02 180.00000 6 6 1 0.11 0.11 180.00000 4 -8 -1 2.79 2.78 180.00000 9 -3 -1 28.47 28.28 0.00000 4 -2 -5 1.82 1.80 0.00000 7 -5 -3 0.62 0.62 0.00000 8 0 -4 0.10 0.10 180.00000 5 -1 -5 5.52 5.58 0.00000 4 8 0 6.18 6.27 180.00000 9 -3 -2 0.01 0.01 0.00000 3 3 4 2.35 2.41 0.00000 5 -5 -4 3.07 3.15 180.00000 5 7 1 17.81 17.50 180.00000 7 5 1 0.13 0.12 0.00000 1 5 4 18.41 17.99 180.00000 7 3 2 2.09 2.04 180.00000 6 -6 -3 0.01 0.01 0.00000 8 -4 -3 3.10 3.01 180.00000 4 0 4 15.62 15.12 0.00000 1 7 3 11.66 11.95 0.00000 3 -3 -5 0.97 1.00 180.00000 1 9 0 0.16 0.17 0.00000 2 -6 -4 5.59 5.54 0.00000 8 -2 -4 0.71 0.69 180.00000 0 2 5 1.19 1.16 0.00000 6 2 3 21.68 21.06 180.00000 9 3 0 2.48 2.45 0.00000 4 -8 -2 0.18 0.18 0.00000 1 -3 -5 43.55 43.37 0.00000 2 8 2 0.02 0.02 180.00000 1 -9 -1 0.10 0.11 0.00000 4 2 4 0.51 0.52 0.00000 1 1 5 0.58 0.57 0.00000 10 0 -2 13.14 12.66 180.00000 4 -6 -4 15.29 14.52 180.00000 4 8 1 2.79 2.65 180.00000 8 4 1 0.30 0.29 0.00000 5 -7 -3 23.29 22.28 0.00000 9 -3 -3 39.83 38.22 180.00000 1 9 1 1.65 1.58 0.00000 0 6 4 3.59 3.43 180.00000 5 -3 -5 10.58 10.37 0.00000 8 0 2 4.33 4.28 180.00000 6 -2 -5 2.75 2.74 0.00000 9 1 1 1.00 1.00 0.00000 2 -4 -5 0.90 0.90 0.00000 3 9 0 8.78 8.69 0.00000 10 -2 -2 6.75 6.64 180.00000 3 -9 -1 0.01 0.01 0.00000 10 -2 -1 0.26 0.25 0.00000 4 -4 -5 1.38 1.36 180.00000 2 -8 -3 24.20 23.80 0.00000 8 -6 -1 0.60 0.58 180.00000 4 6 3 0.67 0.66 180.00000 7 -7 -1 0.90 0.89 180.00000 5 5 3 0.27 0.27 0.00000 8 2 2 5.49 5.46 0.00000 7 -1 -5 1.51 1.52 180.00000 9 -1 -4 0.17 0.18 180.00000 10 0 0 6.85 7.00 0.00000 8 -6 -2 0.20 0.21 0.00000 0 8 3 0.08 0.08 180.00000 1 -9 -2 1.63 1.68 180.00000 6 6 2 0.09 0.09 180.00000 1 3 5 4.16 4.20 0.00000 7 -7 -2 2.89 2.92 0.00000 5 1 4 0.00 0.00 0.00000 7 -5 -4 38.52 38.76 180.00000 9 -5 -1 0.11 0.11 0.00000 7 7 0 8.62 8.60 180.00000 5 7 2 5.65 5.64 180.00000 3 7 3 0.70 0.70 0.00000 7 1 3 0.38 0.38 0.00000 8 -4 -4 0.08 0.08 180.00000 6 -8 -1 2.49 2.49 180.00000 0 4 5 1.46 1.46 180.00000 6 4 3 2.52 2.51 180.00000 9 -5 -2 2.68 2.66 0.00000 8 6 0 1.93 1.91 180.00000 3 5 4 15.27 14.98 180.00000 3 9 1 0.54 0.52 0.00000 9 3 1 10.38 9.96 0.00000 4 -8 -3 2.41 2.28 0.00000 10 -2 -3 1.06 1.00 180.00000 2 2 5 29.49 27.46 0.00000 3 -7 -4 0.62 0.58 180.00000 10 2 0 0.55 0.51 0.00000 7 5 2 15.26 14.27 0.00000 3 -9 -2 1.70 1.59 180.00000 4 4 4 20.34 19.36 180.00000 1 -7 -4 3.14 3.00 0.00000 1 9 2 2.47 2.37 180.00000 6 -6 -4 5.74 5.53 180.00000 6 8 0 0.99 1.03 0.00000 3 -5 -5 1.49 1.54 180.00000 2 6 4 0.05 0.05 0.00000 6 -8 -2 0.61 0.62 0.00000 6 -4 -5 0.41 0.41 180.00000 4 8 2 1.21 1.23 0.00000 7 -3 -5 0.74 0.74 0.00000 9 -3 -4 1.71 1.69 0.00000 9 5 0 0.99 0.97 180.00000 1 -5 -5 0.16 0.16 0.00000 0 10 0 12.75 12.46 0.00000 8 -6 -3 0.01 0.01 180.00000 5 3 4 0.71 0.70 0.00000 10 -4 -2 4.77 4.71 0.00000 10 -4 -1 2.52 2.49 180.00000 2 8 3 18.38 18.20 0.00000 9 -5 -3 0.02 0.02 0.00000 3 1 5 0.00 0.00 0.00000 7 -7 -3 0.97 0.98 0.00000 5 -9 -1 10.48 10.57 180.00000 7 3 3 0.09 0.09 180.00000 5 -5 -5 1.53 1.54 0.00000 8 4 2 0.02 0.02 180.00000 5 -7 -4 0.87 0.87 0.00000 0 10 1 3.25 3.25 0.00000 8 -2 -5 20.36 20.34 0.00000