# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_zirconr _shelx_title ' ZIRCON 269, zircon structure + hafnium' _shelx_refln_list_code 4 _shelx_F_calc_maximum 142.98 _exptl_crystal_F_000 345.35 _reflns_d_resolution_high .4624 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z' 'y+1/4, x+1/4, z+3/4' 'y+1/4, -x+1/4, z+3/4' '-x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+3/4' '-y+3/4, -x+1/4, z+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' 'y+3/4, x+3/4, z+5/4' 'y+3/4, -x+3/4, z+5/4' '-x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+5/4' '-y+5/4, -x+3/4, z+5/4' '-x, -y, -z' '-x, y-1/2, -z' '-y-1/4, -x-1/4, -z-3/4' '-y-1/4, x-1/4, -z-3/4' 'x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-3/4' 'y-3/4, x-1/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' '-y+1/4, -x+1/4, -z-1/4' '-y+1/4, x+1/4, -z-1/4' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z-1/4' 'y-1/4, x+1/4, -z-1/4' _cell_length_a 6.6178 _cell_length_b 6.6178 _cell_length_c 6.0185 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 2 2 0 7137.39 6593.43 183.68 o 2 4 0 9631.99 9302.96 196.79 o 4 4 0 9393.58 9808.55 13.64 o 2 6 0 8792.67 9393.99 34.10 o 4 6 0 8054.60 8888.50 62.47 o 6 6 0 6848.28 6963.84 49.44 o 0 8 0 4807.83 4812.79 79.40 o 2 8 0 2478.31 2475.52 16.86 o 4 8 0 2543.45 2586.98 6.88 o 6 8 0 2471.55 2546.39 10.55 o 8 8 0 794.13 818.21 9.10 o 0 10 0 4132.52 4102.76 75.71 o 2 10 0 2537.40 2519.75 21.87 o 4 10 0 2451.66 2486.88 21.85 o 6 10 0 2255.69 2325.62 16.62 o 8 10 0 886.49 922.34 6.65 o 10 10 0 866.59 910.24 7.75 o 0 12 0 1901.28 1937.63 57.50 o 2 12 0 1161.49 1154.51 16.90 o 4 12 0 1148.45 1151.08 22.54 o 6 12 0 1093.11 1121.00 14.39 o 0 14 0 567.94 583.78 21.22 o 2 14 0 310.71 302.33 6.13 o 0 1 1 3453.53 2577.73 115.75 o 1 2 1 598.31 623.45 4.04 o 0 3 1 9853.84 8432.88 135.21 o 2 3 1 4600.98 4501.40 52.41 o 1 4 1 931.73 909.06 9.40 o 3 4 1 3106.52 3283.27 18.25 o 0 5 1 633.16 622.52 5.84 o 2 5 1 184.15 205.75 3.72 o 4 5 1 286.24 316.85 3.04 o 1 6 1 928.36 931.89 5.76 o 3 6 1 2121.67 2194.00 14.33 o 5 6 1 369.10 377.07 2.61 o 0 7 1 1303.66 1286.61 14.99 o 2 7 1 773.09 781.15 3.37 o 4 7 1 742.94 754.38 5.06 o 6 7 1 680.09 696.23 4.57 o 1 8 1 285.15 268.78 2.31 o 3 8 1 801.98 793.36 8.84 o 5 8 1 113.70 120.61 3.97 o 7 8 1 279.86 285.86 2.87 o 0 9 1 927.10 865.30 24.98 o 2 9 1 614.52 610.87 6.50 o 4 9 1 580.77 588.79 7.52 o 6 9 1 520.27 525.34 6.04 o 8 9 1 230.04 234.71 3.25 o 1 10 1 324.87 315.28 3.71 o 3 10 1 656.44 649.57 8.15 o 5 10 1 150.75 149.77 2.56 o 7 10 1 254.12 261.42 3.07 o 9 10 1 198.41 209.20 3.13 o 0 11 1 119.82 116.63 3.01 o 2 11 1 54.66 53.45 1.77 o 4 11 1 62.36 65.95 1.92 o 6 11 1 70.60 74.13 2.12 o 8 11 1 19.85 23.24 2.28 o 1 12 1 162.62 160.03 2.57 o 3 12 1 327.08 325.31 5.74 o 5 12 1 75.38 76.63 2.47 o 7 12 1 128.68 137.03 2.80 o 0 13 1 322.57 321.73 4.91 o 2 13 1 230.40 225.47 5.21 o 4 13 1 214.82 216.03 5.28 o 1 14 1 45.24 45.74 2.24 o 0 2 2 3196.50 2974.61 34.88 o 3 3 2 20444.67 20252.07 87.62 o 0 4 2 458.60 499.24 4.53 o 2 4 2 112.19 116.08 1.24 o 1 5 2 7326.14 7686.10 41.54 o 3 5 2 8602.91 9348.69 50.50 o 5 5 2 4025.57 4120.05 48.09 o 0 6 2 2.78 5.07 2.00 o 2 6 2 293.72 288.12 2.67 o 4 6 2 74.46 75.80 1.35 o 1 7 2 5886.22 5931.02 44.39 o 3 7 2 6485.66 6501.05 39.38 o 5 7 2 3407.75 3473.86 26.84 o 7 7 2 2823.51 2849.96 25.47 o 0 8 2 290.18 285.57 5.26 o 2 8 2 12.99 13.94 1.06 o 4 8 2 51.41 48.69 1.40 o 6 8 2 122.43 123.72 2.54 o 1 9 2 3552.59 3571.20 51.49 o 3 9 2 3894.85 3916.26 40.95 o 5 9 2 2171.79 2174.13 17.91 o 7 9 2 1830.63 1852.64 21.62 o 9 9 2 1222.68 1242.76 25.43 o 0 10 2 2.23 1.46 1.90 o 2 10 2 55.43 55.80 1.64 o 4 10 2 14.72 16.40 1.42 o 6 10 2 .30 2.98 1.24 o 8 10 2 38.57 39.28 1.82 o 1 11 2 1255.21 1226.15 13.60 o 3 11 2 1452.71 1443.43 23.34 o 5 11 2 782.84 769.16 11.08 o 7 11 2 709.87 723.21 8.34 o 0 12 2 6.53 5.89 1.94 o 2 12 2 14.17 14.16 1.43 o 4 12 2 1.92 4.63 1.58 o 6 12 2 2.38 8.83 1.90 o 1 13 2 990.50 977.68 14.88 o 3 13 2 1094.24 1097.35 26.19 o 5 13 2 652.33 647.21 15.19 o 0 14 2 40.10 44.34 3.21 o 2 14 2 3.65 2.55 1.60 o 0 1 3 7646.99 7480.81 72.18 o 1 2 3 1015.88 979.40 3.74 o 0 3 3 2528.56 2646.18 21.53 o 2 3 3 159.08 146.37 1.31 o 1 4 3 1485.51 1582.62 18.06 o 3 4 3 507.51 547.29 4.03 o 0 5 3 3116.62 3071.29 41.01 o 2 5 3 879.91 848.85 6.31 o 4 5 3 1097.72 1120.41 10.63 o 1 6 3 1763.05 1732.39 11.76 o 3 6 3 897.16 906.56 9.03 o 5 6 3 1300.39 1296.41 13.09 o 0 7 3 1158.03 1123.26 21.50 o 2 7 3 290.19 278.66 2.39 o 4 7 3 429.14 432.92 5.02 o 6 7 3 598.77 601.82 5.21 o 1 8 3 241.28 230.57 2.76 o 3 8 3 76.15 76.62 1.82 o 5 8 3 243.24 245.19 2.61 o 7 8 3 86.11 89.54 2.58 o 0 9 3 614.55 589.13 15.50 o 2 9 3 165.89 164.22 2.27 o 4 9 3 239.23 235.60 3.81 o 6 9 3 336.92 345.44 4.08 o 8 9 3 45.74 50.21 1.92 o 1 10 3 535.11 511.22 9.23 o 3 10 3 301.87 291.62 4.85 o 5 10 3 439.44 444.25 5.64 o 7 10 3 213.02 214.96 4.44 o 9 10 3 122.09 118.91 2.77 o 0 11 3 588.24 566.36 10.92 o 2 11 3 242.67 234.02 5.71 o 4 11 3 283.40 282.74 4.69 o 6 11 3 330.28 332.81 4.74 o 8 11 3 76.53 82.56 2.91 o 1 12 3 241.72 228.62 4.00 o 3 12 3 133.35 128.80 2.44 o 5 12 3 202.55 207.19 5.68 o 7 12 3 96.94 101.06 2.63 o 0 13 3 137.71 141.86 4.01 o 2 13 3 34.79 33.99 2.07 o 4 13 3 51.93 55.69 3.39 o 0 0 4 11929.62 11838.75 27.65 o 0 2 4 12539.79 12571.95 128.12 o 2 2 4 12859.23 13011.38 39.28 o 1 3 4 773.54 762.05 4.03 o 0 4 4 8703.79 9306.52 14.27 o 2 4 4 8974.48 9731.12 34.86 o 4 4 4 6586.35 6776.32 62.13 o 1 5 4 59.40 66.71 1.24 o 3 5 4 587.47 587.73 4.81 o 0 6 4 5394.59 5449.71 48.86 o 2 6 4 5586.29 5681.64 35.68 o 4 6 4 4270.71 4278.76 31.73 o 6 6 4 2872.99 2902.26 45.70 o 1 7 4 48.34 51.46 1.36 o 3 7 4 42.85 41.45 1.35 o 5 7 4 93.15 92.08 1.80 o 0 8 4 3663.80 3592.32 50.91 o 2 8 4 3771.55 3730.45 26.38 o 4 8 4 2958.93 2935.37 32.43 o 6 8 4 2048.45 2058.09 18.96 o 8 8 4 1488.46 1510.74 26.32 o 1 9 4 64.97 64.15 1.65 o 3 9 4 3.89 4.96 1.25 o 5 9 4 95.87 93.78 2.07 o 7 9 4 4.24 5.18 1.30 o 0 10 4 1786.34 1739.26 32.12 o 2 10 4 1857.18 1838.80 25.92 o 4 10 4 1481.57 1468.29 15.83 o 6 10 4 1049.86 1051.97 8.78 o 8 10 4 791.25 808.99 14.70 o 1 11 4 25.60 23.72 1.58 o 3 11 4 135.20 134.76 2.42 o 5 11 4 3.43 6.44 1.41 o 7 11 4 36.39 43.12 2.52 o 0 12 4 973.71 915.75 30.15 o 2 12 4 1013.72 984.56 16.91 o 4 12 4 822.69 788.81 11.84 o 6 12 4 598.75 590.10 8.95 o 1 13 4 36.04 37.89 2.14 o 3 13 4 .74 3.64 1.89 o 0 1 5 163.47 179.25 9.03 o 1 2 5 1927.05 1934.25 10.73 o 0 3 5 279.28 282.25 5.49 o 2 3 5 1833.53 1786.21 4.77 o 1 4 5 844.96 838.37 6.11 o 3 4 5 885.55 875.19 4.89 o 0 5 5 154.32 158.43 2.53 o 2 5 5 1076.84 1050.81 5.83 o 4 5 5 541.54 527.89 3.90 o 1 6 5 203.10 205.68 5.16 o 3 6 5 249.67 239.39 2.36 o 5 6 5 147.21 150.16 2.10 o 0 7 5 163.58 154.66 4.98 o 2 7 5 783.18 753.08 9.05 o 4 7 5 423.90 409.65 3.17 o 6 7 5 129.46 130.72 2.22 o 1 8 5 834.89 829.49 7.96 o 3 8 5 824.97 809.35 7.25 o 5 8 5 559.98 559.64 6.43 o 7 8 5 420.47 413.93 3.64 o 0 9 5 137.23 132.24 3.11 o 2 9 5 524.95 503.63 6.79 o 4 9 5 297.41 289.24 3.80 o 6 9 5 98.90 95.72 2.16 o 8 9 5 284.78 284.92 4.36 o 1 10 5 115.35 111.53 2.16 o 3 10 5 128.44 125.64 2.63 o 5 10 5 77.88 79.15 2.08 o 7 10 5 64.05 67.78 2.30 o 0 11 5 51.82 51.06 2.60 o 2 11 5 236.00 229.23 4.84 o 4 11 5 129.27 123.36 2.49 o 6 11 5 38.39 44.15 2.23 o 1 12 5 90.85 88.88 2.86 o 3 12 5 96.98 92.60 2.49 o 5 12 5 61.83 66.59 2.43 o 0 13 5 40.70 38.32 3.88 o 2 13 5 145.29 141.50 3.26 o 1 1 6 9651.03 10540.22 80.61 o 0 2 6 139.68 153.45 2.33 o 1 3 6 5365.91 5326.61 35.45 o 3 3 6 2810.08 2714.25 30.62 o 0 4 6 45.09 50.34 2.08 o 2 4 6 9.01 9.27 1.03 o 1 5 6 6734.45 6677.82 37.19 o 3 5 6 4069.43 3930.36 24.85 o 5 5 6 4934.97 4765.14 33.59 o 0 6 6 .16 10.00 4.25 o 2 6 6 50.01 50.49 1.48 o 4 6 6 17.33 21.37 1.96 o 1 7 6 3187.46 3129.46 24.75 o 3 7 6 1856.69 1821.35 16.03 o 5 7 6 2481.52 2412.03 19.89 o 7 7 6 1223.91 1226.09 13.25 o 0 8 6 58.80 62.00 2.46 o 2 8 6 2.75 3.26 1.24 o 4 8 6 10.02 12.09 1.44 o 6 8 6 30.11 28.47 1.60 o 1 9 6 1730.32 1663.08 18.81 o 3 9 6 1003.48 952.16 9.49 o 5 9 6 1392.91 1324.35 19.48 o 7 9 6 695.13 674.32 7.61 o 0 10 6 1.21 .76 1.71 o 2 10 6 10.48 10.34 1.46 o 4 10 6 2.88 1.79 1.29 o 6 10 6 .44 4.62 2.93 o 1 11 6 1550.85 1530.12 17.02 o 3 11 6 1005.18 991.99 14.99 o 5 11 6 1237.81 1211.57 13.66 o 0 12 6 .74 2.46 2.47 o 2 12 6 5.11 7.36 1.79 o 4 12 6 1.35 2.28 1.73 o 0 1 7 422.40 411.63 3.85 o 1 2 7 1175.35 1161.65 7.72 o 0 3 7 56.11 56.49 1.98 o 2 3 7 417.99 403.83 3.46 o 1 4 7 687.66 654.14 6.69 o 3 4 7 211.83 204.93 4.93 o 0 5 7 455.42 442.15 4.47 o 2 5 7 1002.56 985.23 13.51 o 4 5 7 630.32 617.59 6.86 o 1 6 7 296.65 285.10 4.41 o 3 6 7 63.62 58.69 1.72 o 5 6 7 299.74 288.05 5.93 o 0 7 7 127.23 126.11 3.09 o 2 7 7 390.64 390.77 4.87 o 4 7 7 228.72 230.29 2.76 o 6 7 7 91.83 93.76 2.10 o 1 8 7 558.69 538.74 8.00 o 3 8 7 245.23 233.71 5.27 o 5 8 7 483.36 461.64 7.26 o 7 8 7 207.71 202.98 4.01 o 0 9 7 47.82 48.20 2.60 o 2 9 7 181.95 182.86 4.24 o 4 9 7 101.24 97.65 2.23 o 6 9 7 35.79 36.77 1.98 o 8 9 7 101.75 100.89 2.61 o 1 10 7 125.40 120.57 3.42 o 3 10 7 31.34 31.89 1.84 o 5 10 7 123.68 122.85 3.14 o 0 11 7 151.08 156.16 3.99 o 2 11 7 287.65 288.60 4.63 o 4 11 7 191.41 200.66 3.29 o 1 12 7 93.64 84.55 2.52 o 0 0 8 1962.55 2012.58 17.58 o 0 2 8 3543.04 3573.15 39.84 o 2 2 8 5395.45 5466.45 80.18 o 1 3 8 27.59 27.05 1.35 o 0 4 8 2368.07 2369.45 31.49 o 2 4 8 3756.18 3718.77 42.89 o 4 4 8 2610.83 2527.19 47.18 o 1 5 8 4.14 4.17 1.26 o 3 5 8 37.36 35.34 1.53 o 0 6 8 1169.94 1171.77 13.40 o 2 6 8 2031.15 1995.25 21.34 o 4 6 8 1392.57 1388.30 24.39 o 6 6 8 713.78 677.17 16.42 o 1 7 8 5.01 8.44 1.30 o 3 7 8 1.86 3.49 1.28 o 5 7 8 10.45 12.62 1.53 o 0 8 8 1567.32 1569.66 23.53 o 2 8 8 2298.99 2269.40 32.37 o 4 8 8 1669.82 1637.26 25.19 o 6 8 8 962.13 952.43 17.62 o 1 9 8 3.66 5.59 1.50 o 3 9 8 .83 3.29 1.49 o 5 9 8 7.20 6.79 1.90 o 0 10 8 498.11 510.34 11.16 o 2 10 8 839.53 834.52 12.91 o 4 10 8 595.24 592.00 11.63 o 1 11 8 2.19 5.35 1.86 o 0 1 9 543.45 539.86 5.25 o 1 2 9 467.54 456.77 4.50 o 0 3 9 95.99 95.95 3.99 o 2 3 9 74.72 76.25 1.87 o 1 4 9 420.81 417.92 4.23 o 3 4 9 76.10 78.72 2.32 o 0 5 9 561.52 553.65 14.16 o 2 5 9 492.03 480.62 6.04 o 4 5 9 436.43 428.42 6.16 o 1 6 9 310.10 315.65 3.49 o 3 6 9 57.17 59.00 2.11 o 5 6 9 322.31 319.98 4.32 o 0 7 9 146.03 153.95 3.62 o 2 7 9 122.56 121.64 2.38 o 4 7 9 113.69 115.51 2.71 o 6 7 9 84.29 86.14 2.60 o 1 8 9 192.39 195.71 3.55 o 3 8 9 33.51 31.73 1.90 o 5 8 9 202.79 209.28 4.16 o 0 9 9 57.96 59.62 3.15 o 2 9 9 47.28 44.71 2.23 o 4 9 9 45.12 46.01 2.26 o 1 10 9 136.99 143.88 2.87 o 1 1 10 2241.74 2301.56 12.35 o 0 2 10 174.57 163.97 3.53 o 1 3 10 1709.79 1727.47 11.87 o 3 3 10 1292.78 1297.85 20.34 o 0 4 10 58.33 58.85 2.75 o 2 4 10 17.93 17.97 1.59 o 1 5 10 1618.05 1621.86 12.06 o 3 5 10 1246.63 1215.44 15.66 o 5 5 10 1187.25 1191.49 19.93 o 0 6 10 .77 1.09 1.99 o 2 6 10 83.49 83.20 2.17 o 4 6 10 25.30 25.57 1.82 o 1 7 10 1048.40 1059.21 15.95 o 3 7 10 808.28 809.90 11.44 o 5 7 10 783.32 785.53 13.97 o 0 8 10 115.42 118.65 3.78 o 2 8 10 5.40 6.89 1.93 o 4 8 10 23.31 22.59 2.17 o 1 9 10 612.60 606.92 8.71 o 0 1 11 43.63 47.59 2.57 o 1 2 11 177.86 176.25 2.74 o 0 3 11 190.14 192.93 3.99 o 2 3 11 396.87 399.95 5.24 o 1 4 11 106.13 108.17 2.37 o 3 4 11 269.80 281.73 3.55 o 0 5 11 8.65 9.25 2.56 o 2 5 11 73.30 76.94 3.00 o 4 5 11 39.18 47.16 2.48 o 1 6 11 29.71 32.05 2.09 o 3 6 11 118.95 127.19 3.27 o 0 7 11 61.46 65.62 3.49 o 2 7 11 155.22 158.36 3.26 o 0 0 12 1518.18 1548.54 20.05 o 0 2 12 1013.63 1029.09 8.24 o 2 2 12 630.30 639.36 7.92 o 1 3 12 47.06 50.95 2.23 o 0 4 12 995.62 1014.88 8.44 o 2 4 12 642.12 652.18 9.33 o 1 5 12 5.00 7.55 2.05 o --------------425D5DB608478565F1443614--