#------------------------------------------------------------------------------ #$Date: 2016-04-07 01:53:59 +0300 (Thu, 07 Apr 2016) $ #$Revision: 181930 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/12/46/4124699.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_4124699 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.67231(34) _cell_length_b 7.67231(34) _cell_length_c 5.05923(27) _cod_data_source_file Ca2Al2SiO7.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+1/2, y+1/2, -z' '-y, x, -z' '-y+1/2, -x+1/2, z' 'y, -x, -z' 'y+1/2, x+1/2, z' 'x, y, z' '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 0.25 0.25 180.00000 0 0 1 0.13 0.13 0.00000 0 1 1 0.18 0.18 90.00000 0 2 0 0.09 0.09 180.00000 1 1 1 1.74 1.71 32.81609 2 1 0 0.29 0.26 180.00000 0 2 1 3.63 3.48 0.00000 2 1 1 18.97 19.16 181.23603 2 2 0 0.98 0.99 0.00000 0 0 2 0.81 0.86 0.00000 3 1 0 4.27 4.65 0.00000 0 1 2 2.07 2.07 90.00000 2 2 1 2.74 2.64 74.88056 1 1 2 1.01 0.95 116.34507 0 3 1 3.28 3.13 90.00000 3 1 1 0.72 0.69 102.22069 3 2 0 0.01 0.00 0.00000 0 2 2 0.37 0.35 180.00000 2 1 2 4.68 4.20 350.96927 3 2 1 1.20 1.19 314.18761 0 4 0 4.39 4.29 180.00000 4 1 0 2.29 2.24 180.00000 2 2 2 1.31 1.29 356.46962 3 3 0 5.67 5.47 180.00000 0 3 2 0.27 0.27 270.00000 0 4 1 0.56 0.55 0.00000 3 1 2 14.93 15.06 13.54061 4 1 1 4.55 4.45 15.71613 4 2 0 3.76 3.62 0.00000 3 3 1 2.19 2.18 358.40974 0 0 3 0.42 0.42 180.00000 0 1 3 0.23 0.23 90.00000 3 2 2 1.51 1.56 305.47509 4 2 1 0.47 0.48 356.42088 1 1 3 1.01 1.02 59.03367 0 2 3 0.74 0.69 0.00000 4 3 0 0.09 0.09 180.00000 0 4 2 0.44 0.46 180.00000 2 1 3 8.51 8.34 178.34955 5 1 0 0.08 0.07 360.00000 4 1 2 0.76 0.74 223.71930 3 3 2 1.87 1.83 173.04808 4 3 1 0.22 0.22 306.42051 0 5 1 0.24 0.24 270.00000 5 1 1 1.88 1.75 2.55262 2 2 3 4.18 4.26 277.75253 5 2 0 0.81 0.77 180.00000 4 2 2 1.92 1.84 9.69571 0 3 3 1.45 1.38 270.00000 3 1 3 2.09 1.92 12.29374 5 2 1 13.26 12.77 187.56633 4 4 0 4.76 4.56 0.00000 3 2 3 1.76 1.72 6.95124 5 3 0 0.86 0.82 0.00000 4 3 2 1.62 1.50 69.22747 0 5 2 0.10 0.09 270.00000 4 4 1 1.60 1.43 324.40240 5 1 2 0.92 0.85 322.10129 0 6 0 5.47 5.09 0.00000 5 3 1 0.30 0.27 244.08914 0 4 3 0.44 0.44 0.00000 0 0 4 2.23 2.29 0.00000 6 1 0 0.50 0.50 0.00000 4 1 3 6.66 6.38 341.62107 0 1 4 0.09 0.08 90.00000 5 2 2 2.69 2.64 348.84260 0 6 1 0.07 0.07 180.00000 3 3 3 1.86 1.78 9.74544 1 1 4 0.08 0.07 265.09168 6 1 1 2.40 2.26 36.69606 6 2 0 0.11 0.11 360.00000 4 2 3 1.05 1.00 80.10521 0 2 4 0.09 0.09 180.00000 5 4 0 0.30 0.32 180.00000 4 4 2 1.39 1.48 343.19064 2 1 4 0.32 0.33 341.87663 6 2 1 2.71 2.77 356.53902 5 3 2 1.38 1.35 324.58997 5 4 1 4.16 4.02 341.07638 2 2 4 1.21 1.14 308.67381 6 3 0 0.22 0.21 0.00000 0 6 2 3.93 3.79 0.00000 4 3 3 1.81 1.68 53.88779 0 5 3 0.01 0.01 270.00000 0 3 4 2.39 2.24 270.00000 6 1 2 1.34 1.30 84.03892 5 1 3 4.43 4.17 314.89091 3 1 4 4.57 4.34 355.19920 6 3 1 0.25 0.24 355.23244 6 2 2 1.01 1.01 140.15474 5 2 3 4.85 4.70 180.20979 3 2 4 0.03 0.02 38.13212 5 5 0 0.03 0.03 180.00000 7 1 0 1.08 1.03 180.00000 5 4 2 1.14 1.11 210.78048 0 7 1 0.20 0.20 270.00000 6 4 0 0.82 0.73 180.00000 5 5 1 0.24 0.21 323.79831 7 1 1 0.21 0.18 6.90733 4 4 3 0.15 0.14 352.69144 0 4 4 1.15 1.08 180.00000 7 2 0 0.17 0.16 180.00000 4 1 4 1.67 1.58 220.09504 6 3 2 0.77 0.73 284.93712 6 4 1 1.27 1.22 1.69325 5 3 3 0.24 0.22 231.77869 3 3 4 1.60 1.48 174.54342 7 2 1 1.84 1.64 343.63031 0 6 3 0.15 0.15 180.00000 4 2 4 1.40 1.38 358.86547 0 0 5 0.00 0.00 0.00000 6 1 3 1.00 0.95 352.86357 7 3 0 6.28 5.88 0.00000 0 7 2 0.36 0.34 90.00000 0 1 5 0.02 0.01 90.00000 5 5 2 0.41 0.39 22.83565 7 1 2 0.13 0.12 210.37987 1 1 5 1.34 1.31 39.66033 7 3 1 0.38 0.37 36.99666 6 2 3 1.47 1.41 62.50856 6 5 0 0.49 0.47 180.00000 6 4 2 0.80 0.81 194.49098 0 2 5 0.99 1.01 0.00000 5 4 3 3.00 2.94 356.56889 4 3 4 0.89 0.87 95.17627 0 5 4 0.05 0.05 90.00000 7 2 2 2.27 2.19 178.48103 2 1 5 1.49 1.42 185.74344 5 1 4 0.24 0.24 336.77562 6 5 1 1.30 1.32 179.80046 0 8 0 0.27 0.26 0.00000 7 4 0 0.50 0.50 0.00000 8 1 0 0.34 0.34 0.00000 2 2 5 0.93 0.92 279.99766 6 3 3 0.18 0.17 342.17842 5 2 4 0.21 0.20 46.53357 0 8 1 1.24 1.22 0.00000 0 3 5 0.07 0.07 270.00000 7 3 2 4.20 4.00 5.11402 7 4 1 1.03 0.98 214.90401 8 1 1 3.14 2.97 176.62791 3 1 5 0.79 0.74 153.84477 8 2 0 0.23 0.22 0.00000 4 4 4 1.86 1.81 21.80546 0 7 3 0.74 0.70 90.00000 6 5 2 0.04 0.03 169.68131 8 2 1 0.10 0.10 353.91081 3 2 5 0.09 0.09 142.55518 5 5 3 1.92 1.81 55.17551 7 1 3 0.45 0.43 17.76966 5 3 4 1.02 0.96 2.51065 6 6 0 1.00 0.91 0.00000 6 4 3 0.66 0.63 326.07767 0 6 4 2.77 2.68 0.00000 8 3 0 0.00 0.00 180.00000 0 8 2 0.29 0.27 0.00000 0 4 5 0.77 0.69 0.00000 7 2 3 0.37 0.35 23.65920 6 1 4 0.09 0.09 322.68067 7 5 0 0.00 0.00 180.00000 7 4 2 0.76 0.74 31.08083 8 1 2 0.37 0.36 37.33174 6 6 1 0.24 0.23 177.87977 4 1 5 0.38 0.37 314.57696 8 3 1 0.15 0.14 178.38570 3 3 5 1.55 1.53 5.84891 7 5 1 0.89 0.85 15.54635 6 2 4 0.24 0.24 102.05848 8 2 2 0.31 0.30 323.05994 4 2 5 0.56 0.57 69.09677 5 4 4 0.65 0.64 154.38422 7 3 3 0.13 0.12 330.88826 8 4 0 0.03 0.03 360.00000 6 6 2 3.02 2.96 350.40464 6 5 3 0.98 0.92 192.90550 6 3 4 0.42 0.39 290.52301 9 1 0 0.42 0.38 0.00000 8 3 2 0.18 0.17 224.29961 8 4 1 0.34 0.31 105.58947 4 3 5 0.11 0.10 130.92125 0 5 5 0.13 0.12 270.00000 0 0 6 0.45 0.41 0.00000 7 5 2 0.55 0.51 26.73407 0 9 1 0.21 0.19 90.00000 5 1 5 1.34 1.28 298.38312 0 1 6 0.93 0.88 90.00000 9 1 1 0.17 0.16 227.66416 0 8 3 0.99 0.99 0.00000 1 1 6 0.22 0.22 78.71741 7 6 0 0.02 0.02 0.00000 9 2 0 0.68 0.69 0.00000 7 4 3 1.50 1.53 129.87490 8 1 3 3.70 3.76 167.21852 0 7 4 0.67 0.68 90.00000 5 2 5 1.91 1.82 180.86312 0 2 6 0.01 0.01 0.00000 5 5 4 0.17 0.14 68.29050 7 1 4 0.28 0.24 211.64480 7 6 1 0.06 0.04 157.27159 9 2 1 2.64 1.71 349.30986 2 1 6 2.43 1.20 336.47058