#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:41:11 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/01/2020108.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_2020108 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.0782 _cell_length_b 14.0782 _cell_length_c 10.6230 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7580 _cod_data_source_file eg31882sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cs_Sb in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 2 0 94399.48 94930.48 1454.80 o 0 3 0 29342.99 30405.71 367.11 o -2 4 0 45914.23 48653.54 680.83 o -4 5 0 44836.59 46496.81 607.36 o -1 5 0 24063.15 24676.77 323.00 o -3 6 0 66370.62 65509.02 916.75 o 0 6 0 23140.79 24223.69 317.71 o -5 7 0 61718.25 62173.89 883.36 o -2 7 0 25496.47 24532.87 345.23 o -7 8 0 14440.92 14492.44 191.49 o -4 8 0 105523.51 100290.35 1402.99 o -1 8 0 23248.59 24237.14 324.71 o -6 9 0 31650.98 31813.27 491.28 o -3 9 0 55017.41 54759.74 842.63 o 0 9 0 5684.12 5831.60 85.48 o -8 10 0 14072.62 14392.47 420.23 o -5 10 0 29842.45 29751.70 486.10 o -2 10 0 13558.90 13990.08 197.41 o -10 11 0 9136.64 8856.75 220.99 o -7 11 0 17405.95 16635.48 774.60 o -4 11 0 12078.35 12529.76 197.30 o -1 11 0 14320.05 14188.36 294.87 o -9 12 0 13443.77 14029.71 332.74 o -6 12 0 5090.38 4871.81 93.43 o -3 12 0 4605.73 4626.29 160.01 o 0 12 0 19656.58 19019.64 759.44 o -11 13 0 6522.23 6989.72 474.11 o -8 13 0 2864.18 2949.19 57.70 o -5 13 0 6182.68 6139.00 115.47 o -2 13 0 11159.93 10206.64 721.40 o -13 14 0 8653.97 8751.51 706.70 o -10 14 0 2217.18 2249.75 98.04 o -7 14 0 7628.85 7461.59 134.25 o -4 14 0 2677.98 2656.10 136.10 o -1 14 0 9049.56 8236.94 588.43 o -12 15 0 4372.06 4235.63 253.09 o -9 15 0 6709.10 6725.04 313.99 o -6 15 0 7016.89 7029.87 154.25 o -3 15 0 4237.44 4219.57 94.50 o 0 15 0 1781.89 1892.60 52.07 o -14 16 0 1033.73 1045.80 43.35 o -11 16 0 4023.60 4249.24 136.81 o -8 16 0 9174.78 9435.52 169.54 o -5 16 0 2907.05 2996.45 61.54 o -2 16 0 1447.45 1437.72 43.29 o -13 17 0 1310.74 1258.29 132.11 o -10 17 0 3898.92 4043.38 177.10 o -7 17 0 4226.54 4569.36 102.91 o -4 17 0 809.73 777.61 59.14 o -12 18 0 1192.38 1145.66 111.37 o -9 18 0 3128.70 3525.70 158.25 o -6 18 0 916.55 882.29 122.17 o -1 1 1 1363.16 1165.90 84.76 o -3 2 1 12895.32 13640.55 191.61 o 0 2 1 13351.36 13890.88 178.21 o -5 3 1 172.53 244.29 9.87 o -2 3 1 13599.48 15055.50 229.22 o 1 3 1 29838.01 30712.82 401.50 o -7 4 1 12063.70 12377.54 190.25 o -4 4 1 18.73 38.27 8.42 o -1 4 1 33630.02 33389.47 436.11 o 2 4 1 3815.18 4583.83 95.09 o -9 5 1 2173.13 2129.34 51.70 o -6 5 1 15068.63 16300.89 214.33 o -3 5 1 289.28 323.43 17.53 o 0 5 1 20339.23 20349.06 513.48 o 3 5 1 6325.04 5733.86 77.25 o -11 6 1 1396.35 1372.73 26.90 o -8 6 1 0.48 47.20 16.00 o -5 6 1 31.41 36.87 3.80 o -2 6 1 337.16 423.13 14.23 o 1 6 1 67.88 76.86 7.24 o 4 6 1 2025.15 2172.33 38.23 o -13 7 1 5.71 5.61 7.33 o -10 7 1 158.96 195.64 11.35 o -7 7 1 7395.86 7133.90 95.47 o -4 7 1 5977.57 5989.18 87.13 o -1 7 1 602.51 600.19 9.76 o 2 7 1 2810.16 2732.97 41.85 o 5 7 1 1036.17 1043.55 22.59 o -15 8 1 137.19 130.42 14.39 o -12 8 1 492.37 469.74 15.29 o -9 8 1 7772.65 8157.18 107.96 o -6 8 1 881.69 946.73 17.20 o -3 8 1 4853.51 4626.11 79.62 o 0 8 1 1494.39 1418.95 37.18 o 3 8 1 10102.51 10866.89 476.34 o 6 8 1 0.91 17.17 39.57 o -17 9 1 426.58 408.23 30.08 o -14 9 1 222.19 206.89 14.58 o -11 9 1 3.86 22.17 14.58 o -8 9 1 1567.59 1501.11 29.67 o -5 9 1 7767.34 7271.05 161.27 o -2 9 1 45.12 39.72 16.53 o 1 9 1 890.05 914.95 31.68 o 4 9 1 1665.13 1778.28 67.72 o 7 9 1 274.94 272.22 20.63 o -16 10 1 0.55 -10.96 16.53 o -13 10 1 1095.53 885.27 27.31 o -10 10 1 6.81 31.53 8.90 o -7 10 1 0.27 -1.10 5.49 o -4 10 1 125.26 122.84 7.84 o -1 10 1 135.56 158.32 14.81 o 2 10 1 1.72 27.32 10.44 o 5 10 1 1.54 23.27 12.80 o 8 10 1 524.95 535.51 46.55 o -18 11 1 4.54 9.62 29.55 o -15 11 1 149.46 139.39 16.23 o -12 11 1 458.23 514.38 35.82 o -9 11 1 642.78 722.40 25.16 o -6 11 1 1404.13 1458.34 28.01 o -3 11 1 1586.46 1487.53 25.96 o 0 11 1 1231.89 1169.80 51.77 o 3 11 1 106.93 106.62 21.27 o 6 11 1 130.06 135.25 20.66 o -17 12 1 220.17 287.35 35.70 o -14 12 1 44.93 65.74 13.65 o -11 12 1 2207.18 2098.71 51.13 o -8 12 1 162.75 212.48 11.79 o -5 12 1 2524.86 2619.28 46.43 o -2 12 1 0.85 41.69 26.21 o 1 12 1 883.64 890.62 54.07 o 4 12 1 1.49 -11.99 11.99 o -16 13 1 211.45 224.41 27.96 o -13 13 1 372.44 342.26 27.18 o -10 13 1 1143.40 1167.82 48.27 o -7 13 1 355.26 329.97 19.03 o -4 13 1 572.06 627.26 16.18 o -1 13 1 239.56 230.31 16.65 o 2 13 1 58.86 63.49 14.95 o -15 14 1 38.59 14.07 18.30 o -12 14 1 33.47 34.40 12.59 o -9 14 1 1114.06 1036.60 45.08 o -6 14 1 952.99 963.40 22.97 o -3 14 1 68.44 78.08 13.60 o 0 14 1 215.12 178.07 17.35 o 3 14 1 74.20 72.04 32.84 o -14 15 1 99.43 106.47 16.98 o -11 15 1 233.16 231.58 25.29 o -8 15 1 260.33 237.88 16.84 o -5 15 1 13.62 6.87 10.18 o -2 15 1 75.64 78.04 19.45 o 1 15 1 4.95 4.59 17.29 o -16 16 1 21.20 19.89 22.69 o -13 16 1 469.77 562.10 27.79 o -10 16 1 12.22 17.17 26.74 o -7 16 1 327.60 284.81 19.69 o -4 16 1 47.51 42.44 16.72 o -1 16 1 81.81 78.58 30.16 o -12 17 1 405.38 439.05 27.06 o -9 17 1 683.02 625.85 34.75 o -6 17 1 229.67 250.67 18.17 o -3 17 1 108.63 102.40 32.39 o -11 18 1 99.30 97.61 26.75 o -8 18 1 94.78 34.79 25.60 o 0 1 2 86017.63 87572.84 1223.51 o -2 2 2 21322.47 20949.97 318.64 o 1 2 2 2124.16 2285.13 51.87 o -4 3 2 113895.42 113337.89 1718.34 o -1 3 2 4280.23 4438.21 88.93 o 2 3 2 31497.11 33080.38 524.02 o -6 4 2 13010.40 12632.04 179.00 o -3 4 2 100345.48 100806.42 1528.31 o 0 4 2 378.86 504.10 9.15 o 3 4 2 23996.57 23415.77 355.57 o -8 5 2 12729.83 11336.98 832.06 o -5 5 2 83709.67 90085.06 3879.84 o -2 5 2 12037.55 13074.09 642.35 o 1 5 2 8022.14 8580.12 114.10 o 4 5 2 8824.07 8457.86 240.26 o -10 6 2 13129.30 12102.64 674.79 o -7 6 2 4524.53 5004.25 153.30 o -4 6 2 47298.89 50022.63 2589.06 o -1 6 2 3437.08 3496.33 44.21 o 2 6 2 14051.45 13828.36 205.84 o 5 6 2 1631.04 1731.93 56.07 o -12 7 2 12304.01 11501.76 632.67 o -9 7 2 10078.24 11085.87 308.85 o -6 7 2 18789.35 19931.46 262.09 o -3 7 2 12570.12 10726.08 1112.74 o 0 7 2 29564.99 29798.76 692.68 o 3 7 2 8594.87 9000.75 129.84 o 6 7 2 1721.56 1779.60 38.92 o -14 8 2 7790.15 7947.89 129.40 o -11 8 2 11478.18 10816.13 261.82 o -8 8 2 678.43 802.51 15.22 o -5 8 2 8412.21 8549.88 134.71 o -2 8 2 22085.50 21375.92 298.05 o 1 8 2 19601.70 20620.34 1889.66 o 4 8 2 2886.26 3099.33 59.82 o 7 8 2 2917.12 3085.23 79.49 o -16 9 2 1945.33 2191.58 55.81 o -13 9 2 10304.23 11313.47 281.95 o -10 9 2 1975.78 2029.71 36.70 o -7 9 2 1612.54 1787.61 40.58 o -4 9 2 11503.00 12074.46 426.44 o -1 9 2 29664.50 29645.95 578.10 o 2 9 2 7491.68 7649.40 195.38 o 5 9 2 247.80 278.59 17.97 o 8 9 2 723.37 732.48 38.51 o -18 10 2 1043.74 1004.33 91.85 o -15 10 2 1915.88 2015.68 66.54 o -12 10 2 7501.31 6993.36 445.52 o -9 10 2 1562.00 1648.95 37.05 o -6 10 2 7970.31 7733.06 123.37 o -3 10 2 9803.90 9851.43 152.70 o 0 10 2 9648.61 9424.67 365.21 o 3 10 2 450.00 588.74 24.73 o 6 10 2 3258.56 3601.24 196.82 o -17 11 2 426.59 402.37 22.86 o -14 11 2 2315.88 2573.50 61.81 o -11 11 2 3629.68 3689.52 81.24 o -8 11 2 28900.14 26998.26 462.82 o -5 11 2 3173.48 3453.82 118.39 o -2 11 2 5955.26 6026.68 88.52 o 1 11 2 1692.41 2002.15 125.46 o 4 11 2 3479.94 3565.19 110.94 o 7 11 2 479.25 565.99 47.00 o -16 12 2 235.30 249.95 20.83 o -13 12 2 3717.79 3821.48 163.59 o -10 12 2 7132.34 7301.17 163.74 o -7 12 2 9862.68 9310.28 155.54 o -4 12 2 425.95 431.47 12.31 o -1 12 2 5068.81 5202.84 111.19 o 2 12 2 2877.24 3473.68 336.79 o 5 12 2 3160.22 2559.31 177.24 o -15 13 2 916.40 866.83 196.93 o -12 13 2 2802.97 2789.04 316.17 o -9 13 2 10363.90 9898.09 264.16 o -6 13 2 3032.63 2950.46 60.16 o -3 13 2 58.75 95.23 9.88 o 0 13 2 3120.65 3354.89 77.45 o 3 13 2 3135.19 3207.93 94.51 o -17 14 2 336.20 325.79 65.75 o -14 14 2 1763.44 2197.44 157.09 o -11 14 2 1833.93 2124.58 129.33 o -8 14 2 3818.55 4166.43 180.59 o -5 14 2 1028.73 989.52 23.88 o -2 14 2 3847.86 3866.98 91.05 o 1 14 2 1025.01 1097.08 64.87 o -16 15 2 1779.83 1718.55 169.17 o -13 15 2 1006.46 1119.79 91.33 o -10 15 2 2413.69 2667.34 269.77 o -7 15 2 3150.14 3293.70 121.45 o -4 15 2 3881.48 4006.09 90.37 o -1 15 2 887.25 956.23 33.41 o -15 16 2 651.08 625.45 86.69 o -12 16 2 651.00 690.02 29.95 o -9 16 2 1952.96 1877.57 145.63 o -6 16 2 2898.76 3040.29 103.17 o -3 16 2 2551.83 2615.70 65.23 o -14 17 2 278.31 268.16 39.09 o -11 17 2 458.71 450.07 25.35 o -8 17 2 1031.29 1261.30 40.72 o -5 17 2 2329.00 2636.76 178.06 o -10 18 2 643.20 616.04 33.69 o -7 18 2 748.60 719.78 76.59 o 0 0 3 68812.49 64811.99 1608.71 o 1 1 3 16374.81 15979.89 409.00 o -1 2 3 9626.65 9661.30 124.77 o 2 2 3 14107.52 16791.00 1070.11 o -3 3 3 57659.46 54575.51 2031.90 o 0 3 3 12299.34 12790.64 224.88 o 3 3 3 3390.49 3462.04 81.81 o -5 4 3 58011.51 58410.07 887.42 o -2 4 3 25721.15 26196.37 367.80 o 1 4 3 2470.71 2631.39 39.35 o 4 4 3 330.99 335.83 10.71 o -7 5 3 25224.13 25111.53 526.56 o -4 5 3 26583.07 26071.64 397.36 o -1 5 3 5664.63 5538.42 241.43 o 2 5 3 2145.07 2055.86 31.91 o 5 5 3 2299.90 2285.61 42.08 o -9 6 3 34.12 117.02 14.52 o -6 6 3 13994.58 13837.13 242.69 o -3 6 3 6968.98 7947.79 785.24 o 0 6 3 12755.21 11990.61 397.41 o 3 6 3 3471.76 3532.86 62.25 o 6 6 3 6457.04 6274.03 102.46 o -11 7 3 9369.11 9085.15 145.05 o -8 7 3 828.88 813.95 23.48 o -5 7 3 3261.01 3141.68 50.88 o -2 7 3 3720.12 3761.95 77.81 o 1 7 3 24222.75 24289.94 319.66 o 4 7 3 583.86 554.26 15.17 o 7 7 3 1491.93 1386.23 32.99 o -13 8 3 6363.66 6411.40 118.46 o -10 8 3 4088.11 3997.26 79.86 o -7 8 3 2871.56 2921.28 81.41 o -4 8 3 143.45 174.22 8.73 o -1 8 3 18330.32 16272.69 924.87 o 2 8 3 4476.60 4125.31 76.09 o 5 8 3 2027.13 1904.10 59.52 o 8 8 3 37.27 34.84 54.77 o -15 9 3 1069.36 1097.47 30.77 o -12 9 3 7973.43 7864.28 325.60 o -9 9 3 4866.57 4735.89 111.47 o -6 9 3 3260.38 3045.78 51.14 o -3 9 3 1455.94 1445.75 24.76 o 0 9 3 18629.40 17706.42 397.24 o 3 9 3 131.11 82.65 12.47 o 6 9 3 559.81 498.20 25.56 o 9 9 3 282.71 272.87 36.69 o -17 10 3 52.93 0.24 26.46 o -14 10 3 3065.69 2959.61 87.30 o -11 10 3 2486.74 2279.75 113.30 o -8 10 3 4098.57 3727.20 204.38 o -5 10 3 1622.88 1608.35 30.07 o -2 10 3 4939.08 4801.67 71.24 o 1 10 3 4240.63 3994.05 86.78 o 4 10 3 2786.93 2692.50 64.14 o 7 10 3 584.76 655.91 76.53 o -16 11 3 475.13 443.95 21.40 o -13 11 3 730.66 756.76 51.19 o -10 11 3 3241.67 2907.92 152.09 o -7 11 3 4693.40 4304.27 71.50 o -4 11 3 850.09 780.99 19.73 o -1 11 3 1564.49 1358.78 30.65 o 2 11 3 1446.64 1306.80 37.11 o 5 11 3 1043.27 1054.26 35.88 o -15 12 3 449.46 440.84 40.80 o -12 12 3 61.03 79.46 13.16 o -9 12 3 4052.52 3771.41 168.48 o -6 12 3 5163.37 4818.96 83.41 o -3 12 3 3010.14 2738.13 45.55 o 0 12 3 19.86 26.33 11.12 o 3 12 3 1569.64 1634.85 104.80 o -17 13 3 532.77 515.66 47.37 o -14 13 3 66.84 57.77 15.83 o -11 13 3 2271.17 2201.38 180.48 o -8 13 3 10064.87 9210.83 243.61 o -5 13 3 915.26 848.67 21.24 o -2 13 3 537.78 502.37 24.42 o 1 13 3 270.10 258.61 19.32 o 4 13 3 1694.93 1629.38 156.02 o -16 14 3 628.65 561.04 48.46 o -13 14 3 28.15 28.14 15.10 o -10 14 3 4240.26 4327.28 82.43 o -7 14 3 1422.20 1295.89 32.44 o -4 14 3 3033.61 2814.80 57.51 o -1 14 3 94.83 70.13 14.25 o 2 14 3 1096.99 1056.37 109.83 o -15 15 3 1227.49 1078.53 60.68 o -12 15 3 166.81 173.15 17.86 o -9 15 3 967.21 946.91 29.76 o -6 15 3 299.61 261.76 15.19 o -3 15 3 1008.48 1031.84 38.38 o 0 15 3 476.21 465.05 49.52 o -14 16 3 1358.67 1203.58 64.94 o -11 16 3 168.76 163.20 18.37 o -8 16 3 113.17 91.86 16.20 o -5 16 3 1518.62 1621.00 46.22 o -2 16 3 1250.18 1202.76 77.77 o -13 17 3 246.34 249.49 34.09 o -10 17 3 153.49 134.65 37.94 o -7 17 3 558.13 582.80 46.66 o -4 17 3 2190.86 2099.66 191.77 o -9 18 3 104.97 127.24 32.15 o -1 1 4 1757.55 1537.06 22.14 o -3 2 4 772.24 823.59 26.05 o 0 2 4 2308.42 2267.40 34.15 o -5 3 4 6227.21 6151.00 147.80 o -2 3 4 435.86 442.66 8.34 o 1 3 4 11163.29 11563.69 164.22 o -7 4 4 4392.97 4314.27 63.84 o -4 4 4 16052.59 15641.57 273.58 o -1 4 4 6118.26 6088.97 92.45 o 2 4 4 3618.20 3352.25 64.97 o -9 5 4 622.67 615.12 23.71 o -6 5 4 963.93 1155.45 24.86 o -3 5 4 4373.95 4421.05 69.84 o 0 5 4 8212.78 8228.63 137.83 o 3 5 4 1455.43 1356.70 23.10 o -11 6 4 0.98 160.09 79.27 o -8 6 4 55.32 109.36 8.12 o -5 6 4 7032.95 7344.10 114.79 o -2 6 4 1171.90 1280.48 19.25 o 1 6 4 634.03 709.89 14.75 o 4 6 4 615.12 589.83 14.04 o -13 7 4 972.36 1062.91 38.56 o -10 7 4 1753.05 1817.28 41.17 o -7 7 4 5432.86 5591.19 106.16 o -4 7 4 2916.46 2836.29 85.97 o -1 7 4 2376.34 2548.45 43.41 o 2 7 4 135.28 187.51 8.03 o 5 7 4 1171.07 1304.02 27.18 o -15 8 4 0.20 -7.89 12.22 o -12 8 4 1366.21 1501.29 39.80 o -9 8 4 4376.72 4509.20 82.41 o -6 8 4 98.02 84.67 9.30 o -3 8 4 1632.48 1481.64 30.75 o 0 8 4 1737.39 1861.54 45.34 o 3 8 4 5232.53 4728.34 376.65 o 6 8 4 159.78 182.10 23.41 o -17 9 4 90.75 142.70 37.67 o -14 9 4 317.27 410.47 19.65 o -11 9 4 712.69 761.48 22.03 o 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