CUBIC ANALCIME - P=0.0001 GPa Crystal in Air # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anaair-cubic _shelx_title ' Analcime: cubic - Cryst in AIR' _shelx_refln_list_code 4 _shelx_F_calc_maximum 619.61 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7096 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z' '-y+1/4, x+3/4, z+1/4' 'y+1/4, x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'y, z, x' '-y+1/2, -z, x+1/2' 'y, -z, -x+1/2' '-y+1/2, z, -x' '-z+1/4, y+3/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' 'z+1/4, y+3/4, -x+3/4' 'z, x, y' '-z, x+1/2, -y+1/2' '-z, -x+1/2, y' 'z, -x, -y+1/2' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' 'x+3/4, -z+3/4, y+1/4' 'x+1/4, z+3/4, -y+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1/2' '-y+3/4, x+5/4, z+3/4' 'y+3/4, x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1/2, -z+1/2, -x+1' '-y+1, z+1/2, -x+1/2' '-z+3/4, y+5/4, x+3/4' '-z+3/4, -y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' 'z+3/4, y+5/4, -x+5/4' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1/2, -x+1, y+1/2' 'z+1/2, -x+1/2, -y+1' '-x+3/4, -z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' 'x+5/4, -z+5/4, y+3/4' 'x+3/4, z+5/4, -y+5/4' '-x, -y, -z' '-x, y, z-1/2' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, -x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, x-1/4, z-1/4' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y, z, x-1/2' 'y-1/2, -z, x' 'z-1/4, -y-3/4, -x-1/4' 'z-1/4, y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' '-z-1/4, -y-3/4, x-3/4' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z, x-1/2, -y' '-z, x, y-1/2' 'x-1/4, z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' '-x-3/4, z-3/4, -y-1/4' '-x-1/4, -z-3/4, y-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z' 'x, y+1/2, -z' 'x, -y+1/2, z+1/2' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, -x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, x+1/4, z+1/4' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y+1/2, z+1/2, x' 'y, -z+1/2, x+1/2' 'z+1/4, -y-1/4, -x+1/4' 'z+1/4, y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' '-z+1/4, -y-1/4, x-1/4' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z+1/2, x, -y+1/2' '-z+1/2, x+1/2, y' 'x+1/4, z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' '-x-1/4, z-1/4, -y+1/4' '-x+1/4, -z-1/4, y-1/4' _cell_length_a 13.7237 _cell_length_b 13.7237 _cell_length_c 13.7237 _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 1 1 2 25927.02 25240.35 367.95 o 0 2 2 12133.53 11944.80 736.69 o 1 2 3 1927.52 1928.41 116.25 o 2 3 3 64733.33 66775.85 734.13 o 0 0 4 383919.19 383747.78 1708.83 o 0 2 4 319.90 372.85 83.61 o 2 2 4 6974.84 7328.98 189.73 o 1 3 4 11436.57 11643.08 120.57 o 0 4 4 27184.72 26294.08 1266.47 o 4 4 4 919.80 749.02 60.60 o 1 2 5 10512.13 10994.04 258.30 o 2 3 5 5197.05 5407.15 148.95 o 1 4 5 1178.44 1233.16 82.15 o 3 4 5 1341.27 1468.99 123.35 o 2 5 5 56.84 96.87 83.88 < 1 1 6 8732.10 9221.46 304.24 o 0 2 6 2750.24 3029.26 72.62 o 1 3 6 1746.45 1862.35 184.67 o 3 3 6 20552.96 20701.95 307.57 o 0 4 6 42668.13 41760.93 472.94 o 2 4 6 1151.51 1223.37 137.21 o 1 5 6 9982.94 10039.16 133.58 o 3 5 6 119.63 133.97 35.19 o 5 5 6 196.17 88.41 65.93 < 0 6 6 17186.92 17104.74 988.68 o 4 6 6 8644.55 9035.04 170.85 o 1 2 7 3042.62 3023.09 119.99 o 2 3 7 28708.64 28932.35 341.62 o 1 4 7 14797.51 15111.10 193.77 o 3 4 7 1849.76 1836.03 47.83 o 2 5 7 596.11 505.52 78.65 o 4 5 7 4960.78 5256.15 130.53 o 1 6 7 2219.31 2101.68 174.62 o 3 6 7 9233.56 9058.91 152.83 o 5 6 7 7.12 10.89 17.11 < 2 7 7 47784.07 48208.96 472.78 o 6 7 7 15468.17 15470.37 241.41 o 0 0 8 97726.43 98888.78 1233.61 o 0 2 8 9482.33 9535.30 132.92 o 2 2 8 3443.13 3665.45 128.93 o 1 3 8 14424.99 14498.65 150.61 o 0 4 8 1236.11 1317.82 55.36 o 2 4 8 7355.46 7471.86 101.55 o 4 4 8 3883.01 4003.66 215.80 o 1 5 8 678.18 704.02 49.06 o 3 5 8 3403.89 3498.31 79.28 o 0 6 8 23618.33 23126.57 345.96 o 2 6 8 1217.25 1247.18 146.98 o 4 6 8 778.40 798.14 78.90 o 6 6 8 7692.97 7903.52 170.14 o 1 7 8 21399.38 21365.75 263.81 o 3 7 8 2622.19 2484.04 201.29 o 5 7 8 8653.38 8604.42 123.79 o 0 8 8 2362.25 2229.85 96.12 o 4 8 8 979.83 985.46 172.57 o 8 8 8 4383.26 4289.92 2300.36 < 1 2 9 9708.70 10002.53 161.94 o 2 3 9 16406.42 16273.34 157.33 o 1 4 9 1051.80 1133.83 86.57 o 3 4 9 300.62 365.87 27.28 o 2 5 9 1139.27 1151.20 95.45 o 4 5 9 811.47 898.47 23.53 o 1 6 9 9943.86 8992.66 125.97 o 3 6 9 19914.54 19589.49 232.43 o 5 6 9 1658.74 1513.52 216.20 o 2 7 9 1566.82 1439.13 131.72 o 4 7 9 1999.99 2132.56 50.94 o 6 7 9 4022.79 3783.04 283.57 o 1 8 9 1296.04 1334.13 85.07 o 3 8 9 695.83 664.48 98.52 o 5 8 9 1395.03 1433.08 62.13 o 7 8 9 3241.43 3169.77 200.60 o 2 9 9 9025.60 8601.13 200.79 o 6 9 9 3067.02 3143.79 356.47 o 1 1 10 27589.17 26737.29 326.27 o 0 2 10 4379.18 4272.16 199.21 o 1 3 10 9812.89 9503.89 207.46 o 3 3 10 16980.93 16930.00 243.99 o 0 4 10 4908.99 4665.52 102.21 o 2 4 10 2421.80 2444.96 237.73 o 1 5 10 12280.67 11670.58 182.70 o 3 5 10 6864.24 6517.09 130.61 o 5 5 10 24196.01 23886.79 352.97 o 0 6 10 2458.60 2578.48 109.07 o 4 6 10 479.14 472.11 53.65 o 1 7 10 2928.38 2918.19 67.79 o 3 7 10 892.18 836.51 70.12 o 7 7 10 62.01 423.45 305.43 < 0 8 10 8864.22 8784.83 201.40 o 2 8 10 1827.90 1766.76 87.58 o 4 8 10 2389.81 2390.50 272.48 o 6 8 10 878.41 869.70 142.48 o 1 9 10 1580.06 1657.98 110.67 o 3 9 10 3093.49 3012.76 198.06 o 5 9 10 7173.10 7053.00 150.62 o 7 9 10 3794.46 3829.60 190.25 o 9 9 10 11990.35 11914.20 512.33 o 0 10 10 2850.12 2850.18 230.38 o 4 10 10 568.59 569.54 153.56 o 8 10 10 688.65 559.96 72.42 o 1 2 11 5308.53 5089.41 121.65 o 2 3 11 355.22 437.68 58.55 o 1 4 11 6479.17 6520.43 116.72 o 3 4 11 537.06 542.54 42.31 o 2 5 11 2012.93 2041.16 115.98 o 4 5 11 3628.95 3961.28 140.71 o 1 6 11 2291.50 2208.86 179.12 o 3 6 11 105.83 225.37 54.21 o 5 6 11 1558.83 1666.09 111.06 o 2 7 11 1895.50 2054.46 127.58 o 4 7 11 76.23 67.41 112.42 < 6 7 11 63.74 122.72 38.27 o 1 8 11 11752.26 11722.39 171.63 o 3 8 11 1336.79 1310.30 49.29 o 5 8 11 7167.59 6984.74 142.89 o 7 8 11 8.40 97.14 38.50 < 2 9 11 938.21 960.56 179.91 o 4 9 11 1594.53 1597.12 102.68 o 6 9 11 81.72 124.00 34.64 o 8 9 11 3366.25 3496.34 147.36 o 1 10 11 1067.69 1128.61 105.84 o 3 10 11 2168.82 2192.64 141.27 o 5 10 11 266.77 299.24 44.33 o 7 10 11 4513.13 4551.94 335.07 o 9 10 11 329.49 387.07 78.72 o 2 11 11 2366.30 2391.66 81.71 o 10 11 11 2153.39 2156.59 412.24 o 0 0 12 16.76 0.00 1123.70 < 0 2 12 3624.49 3571.87 319.49 o 2 2 12 1415.86 1478.82 39.14 o 1 3 12 1743.28 1757.53 116.12 o 0 4 12 1590.63 1459.67 177.64 o 2 4 12 3180.95 3072.94 292.66 o 1 5 12 570.29 586.34 67.57 o 3 5 12 0.14 0.00 1290.19 < 0 6 12 24163.34 23582.79 254.13 o 2 6 12 1023.22 976.73 143.68 o 4 6 12 6878.84 6978.06 131.46 o 6 6 12 5388.49 5079.20 180.81 o 1 7 12 2165.64 2203.26 108.54 o 3 7 12 146.18 174.86 27.78 o 5 7 12 69.31 86.83 34.89 < 0 8 12 1891.99 1853.13 162.43 o 4 8 12 407.86 366.58 48.88 o 6 8 12 1845.97 1746.46 195.26 o 8 8 12 1986.72 1904.99 315.27 o 1 9 12 9.51 0.00 1519.84 < 3 9 12 204.58 331.35 47.22 o 5 9 12 4.16 0.00 1634.65 < 7 9 12 277.87 352.84 41.94 o 0 10 12 3620.47 3101.71 286.56 o 2 10 12 1124.53 1098.22 85.83 o 4 10 12 1480.61 1347.20 121.29 o 6 10 12 1049.28 1056.96 140.09 o 8 10 12 21.48 146.81 178.40 < 10 10 12 673.32 713.88 136.84 o 1 11 12 423.65 447.03 35.52 o 7 11 12 241.22 404.25 70.59 o 9 11 12 174.67 195.59 42.73 o 0 12 12 2117.74 2180.31 83.50 o 4 12 12 160.55 207.89 40.77 o 8 12 12 4197.30 4155.57 362.26 o 1 2 13 1732.90 1647.04 151.62 o 2 3 13 34.39 148.91 493.82 < 1 4 13 3107.28 3032.03 276.10 o 3 4 13 558.79 571.49 71.20 o 2 5 13 96.16 92.72 25.52 o 4 5 13 2937.88 2785.48 450.99 o 1 6 13 2468.78 2391.73 297.27 o 3 6 13 1421.38 1392.95 61.28 o 2 7 13 22.37 38.73 24.79 < 6 7 13 1071.05 1088.64 59.98 o 1 8 13 3375.17 3392.00 174.09 o 3 8 13 367.33 396.93 30.48 o 5 8 13 3648.00 3505.31 266.66 o 7 8 13 85.01 90.03 43.58 < 2 9 13 3857.02 3820.57 341.96 o 4 9 13 545.17 587.80 40.18 o 6 9 13 754.84 719.78 105.91 o 8 9 13 522.85 515.19 56.75 o 1 10 13 2.65 0.00 1728.78 < 3 10 13 1272.05 1184.47 80.48 o 5 10 13 1419.19 1455.23 142.35 o 7 10 13 4304.03 4350.07 337.20 o 9 10 13 1430.52 1527.89 103.25 o 2 11 13 5274.94 5202.51 401.56 o 4 11 13 82.82 101.15 34.66 < 6 11 13 1062.67 1163.07 212.03 o 8 11 13 463.33 541.96 54.21 o 1 12 13 144.55 70.53 29.36 < 5 12 13 150.75 237.86 46.51 o 2 13 13 3690.17 3482.47 623.19 o 6 13 13 467.52 483.69 56.73 o 1 1 14 11117.77 11438.41 224.52 o 1 3 14 3766.32 3658.90 203.43 o 3 3 14 4199.23 4249.14 396.19 o 0 4 14 3322.46 3012.90 451.01 o 2 4 14 63.93 35.57 35.41 < 1 5 14 3373.39 3314.10 232.58 o 3 5 14 772.37 698.98 77.35 o 5 5 14 7165.55 7309.77 206.65 o 0 6 14 175.19 342.72 83.57 o 2 6 14 1.25 0.00 1108.46 < 1 7 14 1398.45 1482.07 100.11 o 3 7 14 47.80 0.00 1651.77 < 5 7 14 29.50 82.19 54.59 < 7 7 14 163.48 194.66 61.34 o 0 8 14 79.21 112.28 66.46 < 4 8 14 628.71 652.25 97.16 o 6 8 14 0.22 4.76 27.62 < 1 9 14 32.74 87.02 39.50 < 3 9 14 3597.42 3602.35 353.44 o 5 9 14 1715.37 1629.87 231.22 o 7 9 14 2978.62 2879.65 463.87 o 9 9 14 2901.87 2622.31 847.20 o 2 10 14 1.71 0.00 1867.96 < 4 10 14 134.22 197.06 57.20 o 8 10 14 30.86 412.48 280.59 < 1 11 14 223.85 333.19 174.72 < 3 11 14 1816.63 1802.81 173.25 o 5 11 14 101.76 279.86 91.27 o 7 11 14 3520.51 3465.60 527.16 o 0 12 14 0.02 67.79 53.80 < 2 12 14 0.18 48.06 28.74 < 4 12 14 224.79 260.73 29.66 o 1 13 14 141.43 85.20 19.89 o 3 13 14 1630.54 1575.89 205.82 o 1 2 15 1609.47 1478.31 115.00 o 2 3 15 732.40 694.50 74.87 o 1 4 15 2673.07 2622.09 140.57 o 3 4 15 281.66 323.29 34.63 o 2 5 15 169.20 219.26 34.19 o 4 5 15 1463.10 1457.45 143.72 o 1 6 15 134.79 154.13 58.18 < 3 6 15 857.02 738.38 69.08 o 5 6 15 1161.01 1226.35 188.24 o 2 7 15 934.50 1069.19 170.50 o 4 7 15 55.06 108.00 91.81 < 6 7 15 4.25 84.96 30.41 < 1 8 15 4653.62 4800.71 666.49 o 3 8 15 655.03 775.83 50.34 o 5 8 15 2680.13 2741.77 181.67 o 7 8 15 3.59 0.00 2039.46 < 2 9 15 3010.45 3038.36 275.05 o 4 9 15 286.13 355.07 29.93 o 6 9 15 2789.82 3216.11 301.11 o 8 9 15 708.46 778.03 78.31 o 1 10 15 205.01 176.28 98.31 < 3 10 15 2854.30 2979.92 209.19 o 5 10 15 372.30 317.32 69.97 o 7 10 15 1854.87 1816.67 161.20 o 2 11 15 2146.38 2263.18 217.00 o 4 11 15 35.71 63.35 48.26 < 1 12 15 653.15 742.07 137.45 o 0 0 16 2506.83 2598.83 112.87 o 0 2 16 4359.48 4501.06 123.64 o 2 2 16 436.40 465.25 38.87 o 1 3 16 18.58 0.00 1207.50 < 0 4 16 5622.25 5882.96 205.22 o 2 4 16 3521.96 3626.75 196.23 o 4 4 16 3984.00 3953.30 377.93 o 1 5 16 111.58 115.78 27.95 o 3 5 16 480.84 529.87 32.56 o 0 6 16 11870.04 11808.46 235.67 o 2 6 16 431.01 456.76 32.15 o 4 6 16 4684.26 4735.04 331.27 o 6 6 16 1919.07 2060.72 217.60 o 1 7 16 569.21 515.94 41.15 o 3 7 16 351.37 416.31 56.22 o 5 7 16 1607.35 1597.56 114.99 o 0 8 16 2167.16 2343.54 136.35 o 2 8 16 404.13 497.38 34.66 o 4 8 16 1194.15 1305.43 184.13 o 6 8 16 922.60 988.22 147.13 o 1 9 16 222.93 396.20 66.86 o 5 9 16 164.45 149.37 180.73 < 0 10 16 5116.88 4549.08 526.27 o 2 10 16 362.14 514.85 110.40 o 4 10 16 3281.73 3674.75 346.37 o 1 2 17 855.47 950.55 102.14 o 2 3 17 2224.68 2323.80 108.77 o 1 4 17 2820.55 2635.07 320.37 o 3 4 17 1113.53 1104.35 170.75 o 4 5 17 2588.95 2528.03 296.33 o 1 6 17 98.10 135.33 41.80 o 3 6 17 157.47 199.50 46.17 o 5 6 17 234.57 429.48 98.24 o 2 7 17 3496.57 3371.09 478.28 o 4 7 17 155.00 190.38 48.73 o 6 7 17 239.76 240.09 66.14 o 1 8 17 4295.55 4389.65 534.61 o 3 8 17 1799.79 2034.57 152.45 o 2 9 17 898.51 874.80 146.27 o 1 1 18 2137.17 2156.28 353.97 o 0 2 18 203.58 298.17 160.98 < 1 3 18 1123.66 1153.20 185.97 o 3 3 18 1817.80 1700.46 422.06 o 0 4 18 27.79 0.00 2047.99 < 2 4 18 297.45 434.85 55.81 o 1 5 18 115.58 110.64 59.45 < 3 5 18 1.81 0.00 1505.33 < 5 5 18 606.56 557.66 69.46 o 0 6 18 1595.22 1556.23 63.22 o 2 6 18 1.61 87.06 53.80 < 1 7 18 611.90 653.62 68.43 o 1 2 19 4642.08 4797.85 405.59 o 2 3 19 2135.55 2116.56 151.47 o +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CUBIC ANALCITE P=0.0001 GPa (crystal in the DAC) # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anap0 _shelx_title ' Analcime: Cubic 0.0001 GPa - Cryst in the DAC' _shelx_refln_list_code 4 _shelx_F_calc_maximum 658.77 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z' '-y+1/4, x+3/4, z+1/4' 'y+1/4, x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'y, z, x' '-y+1/2, -z, x+1/2' 'y, -z, -x+1/2' '-y+1/2, z, -x' '-z+1/4, y+3/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' 'z+1/4, y+3/4, -x+3/4' 'z, x, y' '-z, x+1/2, -y+1/2' '-z, -x+1/2, y' 'z, -x, -y+1/2' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' 'x+3/4, -z+3/4, y+1/4' 'x+1/4, z+3/4, -y+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1/2' '-y+3/4, x+5/4, z+3/4' 'y+3/4, x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1/2, -z+1/2, -x+1' '-y+1, z+1/2, -x+1/2' '-z+3/4, y+5/4, x+3/4' '-z+3/4, -y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' 'z+3/4, y+5/4, -x+5/4' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1/2, -x+1, y+1/2' 'z+1/2, -x+1/2, -y+1' '-x+3/4, -z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' 'x+5/4, -z+5/4, y+3/4' 'x+3/4, z+5/4, -y+5/4' '-x, -y, -z' '-x, y, z-1/2' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, -x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, x-1/4, z-1/4' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y, z, x-1/2' 'y-1/2, -z, x' 'z-1/4, -y-3/4, -x-1/4' 'z-1/4, y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' '-z-1/4, -y-3/4, x-3/4' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z, x-1/2, -y' '-z, x, y-1/2' 'x-1/4, z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' '-x-3/4, z-3/4, -y-1/4' '-x-1/4, -z-3/4, y-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z' 'x, y+1/2, -z' 'x, -y+1/2, z+1/2' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, -x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, x+1/4, z+1/4' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y+1/2, z+1/2, x' 'y, -z+1/2, x+1/2' 'z+1/4, -y-1/4, -x+1/4' 'z+1/4, y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' '-z+1/4, -y-1/4, x-1/4' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z+1/2, x, -y+1/2' '-z+1/2, x+1/2, y' 'x+1/4, z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' '-x-1/4, z-1/4, -y+1/4' '-x+1/4, -z-1/4, y-1/4' _cell_length_a 13.7101 _cell_length_b 13.7101 _cell_length_c 13.7101 _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 1 1 2 28733.97 27152.89 439.66 o 0 2 2 14497.87 17541.38 1101.46 o 1 2 3 3072.70 2519.66 181.14 o 2 3 3 72840.18 72144.30 658.86 o 0 0 4 433971.34 435241.91 3001.68 o 0 2 4 272.65 359.60 132.55 o 2 2 4 8086.02 7441.09 212.59 o 1 3 4 12775.77 12988.92 544.15 o 0 4 4 36207.15 36262.48 1049.89 o 1 2 5 14091.31 12359.39 469.50 o 2 3 5 3876.53 6101.94 194.03 o 1 4 5 1180.10 1905.08 1007.08 < 3 4 5 1268.82 207759.481146110.38 < 1 1 6 8857.90 11791.81 355.51 o 0 2 6 3600.20 3346.77 198.20 o 3 3 6 24648.19 21923.46 2159.75 o 0 4 6 50339.82 47868.27 2160.49 o 1 5 6 13197.73 17658.63 12465.36 < 0 6 6 23896.06 24006.75 1060.72 o 4 6 6 9943.34 10227.80 1009.59 o 2 3 7 33685.66 32038.57 1120.03 o 1 4 7 16398.06 17759.03 1230.80 o 3 4 7 1734.58 2079.10 372.13 o 2 5 7 383.71 729.49 305.25 < 4 5 7 4667.62 6289.91 745.17 o 1 6 7 2596.57 3004.95 386.17 o 3 6 7 11120.14 11115.12 377.35 o 2 7 7 56922.44 50408.46 2118.80 o 0 0 8 114911.86 114384.47 4684.03 o 0 2 8 10532.21 11863.12 602.81 o 2 2 8 4253.21 3625.03 695.17 o 1 3 8 16004.96 16774.81 433.86 o 0 4 8 1805.22 1697.63 567.46 o 2 4 8 8452.53 8038.48 367.45 o 4 4 8 4226.44 5737.17 821.09 o 3 5 8 2521.95 6305.01 1691.98 o 0 6 8 25158.01 26233.94 880.52 o 2 6 8 1604.67 7592.90 8207.45 < 1 7 8 26400.71 24687.88 672.42 o 3 7 8 3382.87 3001.90 663.01 o 0 8 8 2517.27 3118.77 1383.65 < 4 8 8 1724.00 6493.23 1630.66 o 1 2 9 10940.35 11549.76 303.39 o 2 3 9 20363.12 19489.98 378.60 o 1 4 9 982.52 3244.16 4734.53 < 3 4 9 365.54 0.00 6516.77 < 2 5 9 1410.27 2631.69 403.12 o 4 5 9 1133.59 601.13 316.99 < 1 6 9 11614.27 10482.24 456.72 o 3 6 9 22168.30 21489.33 628.20 o 2 7 9 2496.02 6702.16 1549.05 o 3 8 9 1003.55 653.84 581.38 < 2 9 9 10700.80 10460.59 1324.57 o 1 1 10 28917.39 31467.33 955.06 o 0 2 10 6004.32 7929.70 2477.75 o 1 3 10 9859.11 11975.23 561.25 o 3 3 10 17553.37 19177.04 542.58 o 0 4 10 7440.78 6538.06 622.71 o 2 4 10 3043.63 1976.80 345.22 o 1 5 10 12810.18 13136.18 506.35 o 3 5 10 7354.61 13784.07 9129.66 < 5 5 10 27491.64 26746.77 1264.23 o 0 6 10 4939.42 14701.80 10815.26 < 1 7 10 3862.93 3511.05 1967.09 < 3 7 10 1461.26 1203.11 493.93 < 0 8 10 11271.58 12065.18 836.28 o 2 8 10 2679.63 8417.36 2547.25 o 4 8 10 2697.62 199722.971997229.75 < 1 9 10 1493.17 77658.33 312231.31 < 3 9 10 3623.66 5076.60 1764.37 o 1 2 11 6339.41 7112.12 416.27 o 2 3 11 883.21 3932.42 6851.81 < 3 4 11 696.75 12342.54 11388.17 < 2 5 11 2221.68 4236.32 859.40 o 1 8 11 14508.45 14733.35 872.37 o 3 8 11 1390.47 11704.47 5983.13 < 4 9 11 2015.35 7306.10 4836.95 < 3 10 11 2762.27 2548.73 481.15 o 2 11 11 2716.62 2008.82 812.96 < 0 2 12 4509.59 4219.37 607.03 o 2 2 12 1780.48 2929.20 1466.82 < 1 3 12 2450.45 1228.39 1452.94 < 0 4 12 1937.69 2402.69 659.02 o 2 4 12 4077.65 5361.63 1970.90 o 1 5 12 821.32 3935.15 1374.02 o 0 6 12 26744.75 26369.88 853.35 o 2 6 12 1342.65 4230.90 2340.84 < 3 7 12 195.39 3243.95 2813.72 < 0 8 12 2260.13 125.29 1508.77 < 2 8 12 48.86 8176.66 7570.74 < 1 9 12 39.70 1226.96 648.93 < 3 9 12 265.81 12140.19 122355.89 < 0 10 12 4941.72 2878.51 1308.97 < 1 11 12 878.68 1661.41 972.12 < 1 2 13 1900.19 0.00 6517.15 < 2 3 13 133.34 2548.42 1402.46 < 1 4 13 2885.70 3883.71 484.90 o 3 4 13 531.08 0.00 6516.79 < 4 5 13 3275.43 3946.52 22318.29 < 2 7 13 4.32 638.83 739.64 < 1 8 13 4359.95 4189.95 806.35 o 1 10 13 0.69 460.01 1125.62 < 3 10 13 1268.12 4645.20 1622.45 o 2 11 13 5320.91 6892.42 1159.36 o 1 1 14 14177.91 19774.30 3786.14 o 1 3 14 5024.71 7774.09 3591.66 < 3 3 14 4807.55 4853.24 693.14 o 0 4 14 5561.10 3014.01 1863.66 < 1 7 14 2076.13 1516.73 795.42 < 0 8 14 323.97 5859.19 23897.94 < 3 9 14 3260.99 2403.67 1335.86 < 2 10 14 9.18 5348.87 15408.63 < 1 11 14 145.58 1056.09 713.58 < 3 11 14 2022.35 36298.30 91642.34 < 1 2 15 2473.14 1461.68 355.52 o 1 4 15 3274.79 1912.14 975.00 < 3 4 15 276.18 3028.12 973.47 o 2 5 15 122.38 1209.82 847.82 < 4 5 15 1529.80 1843.56 2100.27 < 2 7 15 1107.84 879.19 833.58 < 1 8 15 6414.70 5798.28 797.11 o 2 9 15 2563.40 3065.62 1455.06 < 4 9 15 266.18 8845.91 24186.96 < 3 10 15 3311.73 5765.81 1767.50 o 0 0 16 3058.02 4155.66 812.20 o 0 2 16 5539.41 4018.17 594.35 o 0 4 16 6191.13 5934.72 827.71 o 2 4 16 4626.97 2920.95 1136.35 o 0 6 16 13342.32 12821.36 832.90 o 1 7 16 176.41 0.00 4608.00 < 1 9 16 187.69 1849.96 785.46 < 0 10 16 6430.15 7542.57 1504.57 o 2 10 16 532.35 1597.58 1457.54 < 4 10 16 4267.01 4132.22 1704.91 < 1 2 17 1006.31 555.11 781.76 < 2 3 17 2024.19 3656.69 1859.06 < 4 5 17 2945.68 3394.51 1411.70 < 3 6 17 84.40 5225.29 3022.69 < 2 7 17 3436.89 6389.86 5632.61 < 1 8 17 4840.93 5425.13 1370.78 o 0 2 18 219.77 0.00 6516.70 < 1 5 18 325.44 2324.14 1178.32 < 2 6 18 19.07 0.00 6516.66 < 1 2 19 5933.15 6186.89 1311.31 o ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CUBIC ANALCIME - P=0.91 GPa # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anacp12 _shelx_title 'Analcime: cubic - 0.91 GPa' _shelx_refln_list_code 4 _shelx_F_calc_maximum 655.60 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7148 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z' '-y+1/4, x+3/4, z+1/4' 'y+1/4, x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'y, z, x' '-y+1/2, -z, x+1/2' 'y, -z, -x+1/2' '-y+1/2, z, -x' '-z+1/4, y+3/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' 'z+1/4, y+3/4, -x+3/4' 'z, x, y' '-z, x+1/2, -y+1/2' '-z, -x+1/2, y' 'z, -x, -y+1/2' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' 'x+3/4, -z+3/4, y+1/4' 'x+1/4, z+3/4, -y+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1/2' '-y+3/4, x+5/4, z+3/4' 'y+3/4, x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1/2, -z+1/2, -x+1' '-y+1, z+1/2, -x+1/2' '-z+3/4, y+5/4, x+3/4' '-z+3/4, -y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' 'z+3/4, y+5/4, -x+5/4' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1/2, -x+1, y+1/2' 'z+1/2, -x+1/2, -y+1' '-x+3/4, -z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' 'x+5/4, -z+5/4, y+3/4' 'x+3/4, z+5/4, -y+5/4' '-x, -y, -z' '-x, y, z-1/2' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, -x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, x-1/4, z-1/4' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y, z, x-1/2' 'y-1/2, -z, x' 'z-1/4, -y-3/4, -x-1/4' 'z-1/4, y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' '-z-1/4, -y-3/4, x-3/4' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z, x-1/2, -y' '-z, x, y-1/2' 'x-1/4, z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' '-x-3/4, z-3/4, -y-1/4' '-x-1/4, -z-3/4, y-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z' 'x, y+1/2, -z' 'x, -y+1/2, z+1/2' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, -x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, x+1/4, z+1/4' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y+1/2, z+1/2, x' 'y, -z+1/2, x+1/2' 'z+1/4, -y-1/4, -x+1/4' 'z+1/4, y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' '-z+1/4, -y-1/4, x-1/4' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z+1/2, x, -y+1/2' '-z+1/2, x+1/2, y' 'x+1/4, z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' '-x-1/4, z-1/4, -y+1/4' '-x+1/4, -z-1/4, y-1/4' _cell_length_a 13.6372 _cell_length_b 13.6372 _cell_length_c 13.6372 _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 1 1 2 29791.79 28790.73 588.56 o 0 2 2 13763.23 15999.26 560.48 o 1 2 3 2872.93 2822.20 317.59 o 2 3 3 68534.08 65393.04 645.81 o 0 0 4 429807.22 430710.09 3818.50 o 2 2 4 7614.64 7582.85 274.86 o 1 3 4 12464.12 13011.48 367.62 o 0 4 4 37882.34 37660.62 1324.89 o 1 2 5 14338.10 12833.63 738.33 o 3 4 5 1394.11 0.00 10723.97 < 1 1 6 8293.60 10106.74 545.76 o 0 2 6 3775.94 3985.65 654.89 o 1 3 6 1419.42 4000.92 2117.50 o 3 3 6 23313.44 26140.43 1565.28 o 0 4 6 45642.49 45108.20 2664.37 o 2 4 6 1415.56 7761.29 5726.15 < 1 5 6 12370.35 8458.18 2653.94 o 0 6 6 23342.63 24224.23 1948.81 o 4 6 6 10501.31 11773.53 823.82 o 1 2 7 2955.74 3070.86 1569.39 o 2 3 7 32657.72 32569.55 1332.79 o 1 4 7 16256.31 16526.47 1080.94 o 4 5 7 5230.96 6204.23 870.62 o 3 6 7 10443.28 8635.45 1142.26 o 2 7 7 54006.80 51320.69 2668.92 o 0 0 8 98395.17 113204.41 9561.33 o 0 2 8 10354.40 14449.89 2876.20 o 2 2 8 3922.13 4471.04 1335.19 o 1 3 8 14743.93 15580.63 749.16 o 0 4 8 1302.75 1791.98 1000.22 o 2 4 8 8155.96 6839.83 424.49 o 4 4 8 3695.04 0.00 10723.97 < 1 5 8 970.24 0.00 10723.97 < 3 5 8 2690.74 6320.05 7757.51 < 0 6 8 25196.94 25703.29 2155.80 o 1 7 8 24758.97 24040.03 2658.02 o 3 7 8 3486.40 2789.89 1454.44 o 5 7 8 9148.16 12867.45 6820.66 o 1 2 9 10925.37 11667.74 599.66 o 2 3 9 19519.44 19264.10 734.54 o 1 4 9 1081.90 5103.38 3233.65 o 2 5 9 1392.47 4522.79 2389.78 o 4 5 9 1210.68 1397.23 565.05 o 1 6 9 10128.81 8564.08 511.69 o 3 6 9 20355.95 21448.36 1452.29 o 5 6 9 1654.71 0.00 10723.97 < 1 8 9 1382.00 3389.10 1215.45 o 2 9 9 9590.73 8898.00 1904.26 o 1 1 10 27386.56 28273.81 2964.53 o 0 2 10 5416.47 4852.52 2429.09 o 1 3 10 9597.45 12627.58 3144.88 o 3 3 10 16753.04 17863.78 2677.83 o 0 4 10 5803.16 6475.18 876.43 o 2 4 10 2866.18 3272.27 1834.17 o 1 5 10 11153.88 12844.46 1194.18 o 3 5 10 5864.33 7644.45 3994.52 o 5 5 10 24320.76 21996.22 2495.52 o 0 6 10 4630.52 8533.62 6563.34 < 2 6 10 3.12 0.00 10723.97 < 4 6 10 1005.84 0.00 10723.97 < 0 8 10 10568.57 9435.74 753.51 o 2 8 10 2387.76 5872.23 2353.80 o 1 9 10 1119.45 4813.32 2750.78 o 3 9 10 3889.37 0.00 10723.97 < 0 10 10 4312.20 0.00 10723.97 < 1 2 11 5133.23 5674.10 1290.21 o 2 3 11 928.31 0.00 7582.99 < 1 4 11 8597.10 10270.63 3931.48 o 3 4 11 913.23 0.00 10723.97 < 4 5 11 4918.23 6140.15 1296.95 o 1 6 11 1763.29 4368.47 1637.38 o 2 7 11 3128.90 0.00 10723.97 < 1 8 11 13562.58 13055.03 1162.50 o 5 8 11 7982.38 6360.17 2286.24 o 2 11 11 3685.33 5221.29 4304.82 < 0 2 12 4395.58 5368.74 1115.08 o 2 2 12 1612.50 2656.69 684.38 o 1 3 12 1944.62 2432.49 1274.67 o 0 4 12 2439.15 2658.11 871.64 o 2 4 12 3991.16 2202.27 833.04 o 0 6 12 27201.12 23105.50 5518.83 o 2 6 12 1254.95 0.00 10723.97 < 4 6 12 8692.88 10894.53 4185.37 o 1 7 12 2614.74 2017.07 1006.66 o 4 8 12 790.71 2681.96 1118.51 o 5 9 12 124.42 1204.62 563.22 o 3 11 12 11.82 1587.68 857.70 o 2 3 13 222.51 0.00 10723.97 < 1 4 13 3125.33 10040.53 3501.47 o 3 4 13 583.87 4798.99 2590.96 o 4 5 13 3447.84 3347.70 1404.52 o 1 6 13 3349.84 14244.65 7513.43 o 3 6 13 2236.48 1716.16 754.97 o 5 6 13 38.37 0.00 10723.97 < 1 8 13 4399.96 1893.72 1016.63 o 2 9 13 4825.38 4256.24 1131.59 o 1 10 13 50.36 0.00 10723.97 < 2 11 13 5141.10 4172.48 1218.03 o 1 12 13 176.45 0.00 10723.97 < 2 13 13 4908.67 5709.33 2034.55 o 1 1 14 14638.03 16179.27 4868.61 o 1 3 14 5431.09 8674.80 4454.12 o 3 3 14 5375.52 7043.07 1087.52 o 2 4 14 79.11 1547.16 803.55 o 1 5 14 4414.61 3613.11 2212.70 o 5 7 14 45.32 15098.71 53533.63 < 3 9 14 2919.32 2909.52 1363.55 o 5 9 14 2741.69 2202.60 1437.12 o 0 10 14 53.26 0.00 10723.97 < 2 10 14 5.16 1174.54 556.37 o 1 11 14 162.83 18322.01 14075.53 < 1 2 15 2457.80 1492.59 8102.69 < 2 3 15 1057.98 0.00 10723.97 < 1 4 15 3019.52 2473.92 1711.12 < 3 4 15 282.03 0.00 10723.97 < 2 5 15 48.01 0.00 10723.97 < 4 5 15 1693.71 0.00 10723.97 < 1 6 15 343.47 1389.98 740.06 o 1 8 15 5176.70 6368.30 3546.69 o 3 8 15 721.37 0.00 10723.97 < 2 9 15 2853.66 4617.81 1938.84 o 4 9 15 293.65 0.00 10723.97 < 3 10 15 3371.72 0.00 10723.97 < 0 0 16 2310.58 0.00 10723.97 < 2 2 16 485.55 4740.64 2117.13 o 1 3 16 28.83 0.00 10723.97 < 0 4 16 5089.07 11584.99 6498.51 o 0 6 16 12690.84 11682.30 3457.73 o 4 6 16 5375.13 6023.87 2263.62 o 6 6 16 2051.39 4828.57 1684.09 o 3 7 16 154.64 0.00 10723.97 < 2 8 16 465.22 0.00 10723.97 < 4 8 16 1165.35 3550.81 1867.15 o 3 9 16 18.03 0.00 10723.97 < 1 2 17 711.33 18320.94 51566.10 < 1 4 17 2914.94 0.00 10723.97 < 2 5 17 6.91 0.00 10723.97 < 1 6 17 50.94 0.00 10723.97 < 5 6 17 206.67 2221.79 824.24 o 2 7 17 3509.12 0.00 10723.97 < 1 8 17 4461.17 5509.12 1718.09 o 1 1 18 2998.37 0.00 10723.97 < 0 2 18 233.42 3469.31 1677.34 o 1 3 18 1438.24 0.00 10723.97 < 0 4 18 18.92 5322.31 2511.23 o 0 6 18 1389.10 2121.95 911.64 o 2 6 18 8.83 0.00 10723.97 < +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TRICLINIC ANALCITE - P=1.23 GPa # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anap9 _shelx_title ' Analcime P9 (Sp Gr P-1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 625.09 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7093 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5424 _cell_length_b 13.5010 _cell_length_c 13.5038 _cell_angle_alpha 89.543 _cell_angle_beta 89.182 _cell_angle_gamma 90.748 _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 4 0 0 334780.44 314861.72 8207.17 o 5 0 0 912.81 316.62 194.98 o 8 0 0 52080.73 47542.70 2672.59 o 10 0 0 738.56 2076.61 835.76 o -15 1 0 1821.70 7756.51 1935.14 o -11 1 0 6082.39 5769.89 713.28 o -10 1 0 285.32 2626.11 980.73 o -7 1 0 2346.16 3941.29 824.56 o -3 1 0 29.35 744.09 205.25 o 10 1 0 756.29 2105.95 758.07 o -8 2 0 44304.69 48059.29 2886.32 o -6 2 0 7383.90 6395.66 574.42 o -4 2 0 19859.35 21312.50 785.18 o 4 2 0 12639.64 8561.83 587.63 o 13 2 0 152.25 3109.65 982.24 o 5 3 0 6663.72 7266.62 247.03 o 6 3 0 2255.36 3694.77 980.88 o 7 3 0 15060.44 19015.33 2352.24 o 15 3 0 1799.42 3010.50 1058.18 o 11 4 0 1.64 3197.96 1348.42 o 12 5 0 1817.48 1910.15 957.89 o -12 -5 1 1225.90 1947.26 594.41 o -15 -4 1 587.07 1438.16 952.94 o -14 -4 1 1088.53 852.22 577.74 o -7 -4 1 6672.68 6294.75 679.87 o -17 -3 1 2508.96 1306.32 836.30 o -14 -3 1 384.28 1217.89 586.71 o -8 -3 1 8426.69 9477.58 666.43 o 8 -3 1 6059.55 6481.85 580.92 o 10 -3 1 3535.63 2783.93 521.51 o -14 -2 1 126.12 2138.83 663.04 o -13 -2 1 1570.75 2509.43 657.03 o -5 -2 1 21201.30 24734.27 934.77 o -3 -2 1 8254.85 8405.97 302.03 o 5 -2 1 14332.85 11057.86 456.00 o 7 -2 1 11938.03 11242.27 1705.90 o 16 -2 1 587.80 1937.08 1005.16 o -15 -1 1 1901.73 3035.61 3471.31 o -14 -1 1 26265.55 27593.06 2354.55 o -11 -1 1 3977.69 2684.57 1342.44 o -10 -1 1 68475.48 64317.53 4126.89 o -7 -1 1 3919.08 5255.70 1141.62 o -2 -1 1 32094.44 32949.05 1230.70 o 7 -1 1 1270.74 3838.10 748.62 o 8 -1 1 175.36 385.00 373.81 o 10 -1 1 1534.36 6399.41 2011.44 o 17 -1 1 633.13 2621.27 708.01 o -14 0 1 197.22 9384.00 4016.32 o -12 0 1 588.16 2996.82 4721.06 o -4 0 1 214.76 367.59 306.79 o 0 0 1 33.34 37.46 25.83 o 2 0 1 102.77 71.18 50.72 o 7 0 1 4335.68 7621.40 903.31 o 15 0 1 2445.40 1297.56 592.06 o 17 0 1 2083.48 2039.28 953.66 o -8 1 1 4527.43 5833.19 563.60 o -4 1 1 1934.31 2369.60 152.55 o -2 1 1 26655.48 29553.27 831.53 o 2 1 1 23638.01 28337.95 1384.33 o 4 1 1 2697.28 1925.96 224.96 o 7 1 1 489.20 7634.32 3118.03 o 8 1 1 7132.81 4788.50 523.29 o 12 1 1 2350.96 1253.37 771.89 o 15 1 1 3511.03 1196.92 890.18 o -5 2 1 14349.55 13217.09 957.71 o 3 2 1 4212.26 4411.58 188.61 o 5 2 1 12741.92 15775.82 622.85 o 9 2 1 14897.69 11748.57 706.39 o 13 2 1 2499.43 1651.34 830.33 o 18 2 1 2088.00 4027.48 1356.11 o -16 3 1 58.18 1047.13 718.62 o -14 3 1 22695.49 22424.60 1443.15 o -11 3 1 1537.12 3534.98 1108.96 o -10 3 1 53300.71 51130.35 3932.92 o -8 3 1 24218.66 20889.94 1165.84 o 9 3 1 1993.72 663.78 253.32 o 7 4 1 22734.57 27618.00 1757.80 o 12 4 1 1180.27 1278.59 568.08 o 17 4 1 9619.68 10846.97 1889.99 o 13 5 1 1564.47 2560.42 1046.64 o 14 5 1 187.52 1346.60 510.76 o -11 -4 2 2970.28 3297.67 1221.54 o -10 -4 2 5366.28 4080.70 752.40 o -8 -4 2 12732.99 10338.72 679.18 o -18 -3 2 2700.03 3185.07 1751.09 o -7 -3 2 19336.54 20010.01 1419.62 o -6 -3 2 901.37 1397.52 489.93 o -5 -3 2 2261.14 2148.89 315.30 o 6 -3 2 1250.93 1987.26 436.64 o 9 -3 2 8867.82 7400.70 645.31 o -16 -2 2 11747.62 14858.45 1490.87 o -14 -2 2 247.55 1079.76 1070.76 o -8 -2 2 6864.08 8458.45 567.81 o -6 -2 2 323.80 1151.17 501.44 o -5 -2 2 1487.06 855.71 348.18 o -4 -2 2 10202.80 7347.13 218.90 o -2 -2 2 325.66 404.11 148.07 o 4 -2 2 2165.36 1067.52 242.67 o 7 -2 2 5857.01 5570.75 2677.48 o 8 -2 2 23720.64 27468.28 1134.80 o 16 -2 2 1145.48 1181.49 702.65 o -15 -1 2 1727.40 6942.45 1743.59 o -14 -1 2 826.86 11877.25 5609.93 o -6 -1 2 2206.14 2032.74 762.16 o -5 -1 2 22816.08 22324.76 903.06 o -3 -1 2 9236.61 8297.20 372.26 o 1 -1 2 24966.73 19161.19 633.96 o 5 -1 2 11956.04 11483.32 340.18 o 6 -1 2 1247.33 879.70 307.81 o 7 -1 2 10911.83 15659.58 2050.12 o 9 -1 2 19081.95 17334.16 1034.88 o -4 0 2 15904.03 12423.69 913.17 o -2 0 2 9198.70 12824.33 445.12 o 2 0 2 9666.74 10997.35 433.72 o 4 0 2 23386.70 24838.15 801.97 o 6 0 2 9578.22 7656.06 682.58 o 8 0 2 48725.21 53515.85 2369.65 o 10 0 2 5097.56 4346.89 810.25 o -11 1 2 4526.16 6813.34 891.84 o -5 1 2 15010.34 14954.45 1311.17 o -4 1 2 1242.12 410.47 150.59 o -3 1 2 4014.02 4199.73 228.38 o -1 1 2 29067.89 20894.89 1553.28 o 3 1 2 3262.16 3806.49 145.96 o 5 1 2 18320.15 13412.70 638.80 o 10 1 2 652.51 426.47 458.05 o 13 1 2 1283.05 3414.51 2226.67 o -10 2 2 7767.45 10300.53 804.44 o -6 2 2 6018.87 6082.42 698.00 o 6 2 2 3038.79 3113.54 966.24 o 10 2 2 9243.85 7989.16 719.02 o 13 2 2 2417.44 3202.92 1010.15 o -16 3 2 0.97 2960.38 1145.62 o -15 3 2 1.97 2565.14 1080.51 o -9 3 2 3023.12 3261.00 555.77 o -7 3 2 13436.14 14514.33 1451.99 o 5 3 2 9425.28 12837.26 561.65 o 9 3 2 9584.47 10233.42 730.47 o 12 3 2 330.58 929.19 566.20 o 13 3 2 1194.83 2888.20 961.98 o 8 4 2 12631.69 12236.09 846.20 o 14 5 2 100.49 1323.69 648.71 o -17 -4 3 1166.86 4409.08 1228.58 o -11 -4 3 2557.71 3577.56 734.89 o -7 -4 3 30219.39 28099.12 2339.76 o -14 -3 3 6992.29 6403.31 1778.82 o -10 -3 3 4841.20 5278.56 879.43 o -8 -3 3 366.90 569.60 334.93 o -6 -3 3 15822.86 13909.65 2217.68 o -5 -3 3 2792.10 2401.91 900.81 o 6 -3 3 31737.09 29482.47 2349.74 o 9 -3 3 1040.61 28832.30 29512.43 o 10 -3 3 74728.61 72848.74 4816.74 o 14 -3 3 21430.38 22544.52 1717.22 o -6 -2 3 3227.11 4890.18 962.85 o -5 -2 3 1672.97 2484.10 364.65 o -3 -2 3 55202.54 50875.89 1365.54 o -2 -2 3 181.86 246.56 101.70 o -1 -2 3 7345.79 7903.78 302.75 o 2 -2 3 1772.25 407.55 187.87 o 3 -2 3 71506.00 74544.15 2138.24 o 5 -2 3 3195.45 4819.07 335.38 o 6 -2 3 6457.86 11151.05 4191.56 o 9 -2 3 8195.07 8602.25 690.76 o 12 -2 3 267.01 930.87 542.48 o -15 -1 3 1471.57 2320.89 1112.96 o -8 -1 3 7537.78 8816.76 651.66 o -6 -1 3 381.11 12904.82 13759.67 o -4 -1 3 12079.87 12257.95 704.06 o 1 -1 3 535.32 875.90 6780.23 o 2 -1 3 5245.40 2356.73 149.90 o 3 -1 3 62.26 379.12 712.33 o 10 -1 3 4723.04 4082.28 676.59 o -17 0 3 285.73 5637.67 2901.26 o -7 0 3 7411.89 5058.21 1245.17 o -5 0 3 7953.49 8691.56 724.52 o -3 0 3 5029.87 4996.54 693.80 o 3 0 3 1730.04 2746.48 140.86 o 5 0 3 1515.17 1431.87 191.33 o 9 0 3 2321.19 3229.93 554.77 o -18 1 3 26.77 2430.58 902.60 o -4 1 3 7671.94 4963.18 248.70 o -2 1 3 10.27 833.31 148.78 o 2 1 3 8647.76 5076.92 416.00 o 4 1 3 16324.18 18078.46 1238.39 o 6 1 3 4954.90 5009.34 634.05 o 8 1 3 25619.15 21852.43 1080.71 o 10 1 3 60320.86 60085.73 3725.73 o 12 1 3 7709.09 7392.89 846.13 o 14 1 3 19433.64 21744.64 1711.69 o -18 2 3 848.94 1942.54 948.16 o -14 2 3 590.13 1623.00 988.60 o -10 2 3 985.49 968.62 333.80 o -9 2 3 12180.44 14310.89 1031.69 o -7 2 3 27497.82 21256.94 2157.73 o -5 2 3 10091.56 12193.18 560.92 o -3 2 3 58044.04 59380.71 2751.45 o -2 2 3 71.66 235.28 89.25 o -1 2 3 2674.87 3601.90 231.91 o 1 2 3 3920.88 3987.09 150.88 o 3 2 3 76706.73 80213.26 1776.82 o 5 2 3 2451.88 3549.67 361.96 o 7 2 3 10344.38 7357.06 1213.15 o 9 2 3 2791.41 3185.88 602.61 o 14 2 3 1788.88 18175.81 28381.35 o 18 2 3 2651.55 2828.52 1294.00 o -10 3 3 1403.68 2750.55 1425.70 o -8 3 3 3925.48 6661.50 830.35 o -6 3 3 21417.19 17698.77 1464.48 o 6 3 3 18141.95 17313.59 1326.20 o 8 3 3 6139.91 4359.98 526.97 o 10 3 3 1580.59 1780.72 569.17 o 13 3 3 1527.32 3207.67 1121.78 o 15 4 3 391.00 5025.91 2328.45 o 11 5 3 1408.47 1072.16 612.59 o -16 -4 4 7123.39 5974.63 1937.93 o -9 -3 4 4423.52 3657.20 610.78 o -7 -3 4 30918.46 29115.29 1595.72 o -5 -3 4 1450.56 5209.04 1930.02 o -9 -2 4 2604.68 2643.54 876.44 o -8 -2 4 10175.87 9265.69 735.62 o -2 -2 4 11782.29 13233.73 499.70 o -1 -2 4 578.40 1479.09 1962.38 o 0 -2 4 1588.20 3138.53 272.03 o 1 -2 4 520.58 337.51 114.76 o 2 -2 4 8588.37 8208.79 325.76 o 4 -2 4 234.65 1231.32 293.02 o 11 -2 4 2871.25 4461.55 1030.69 o -7 -1 4 4943.94 6266.97 640.56 o -3 -1 4 7999.32 6098.58 221.35 o 3 -1 4 8262.07 12924.98 650.49 o 5 -1 4 17379.64 12104.57 640.98 o 7 -1 4 4980.53 7886.04 649.55 o 9 -1 4 22194.10 20105.61 977.77 o 11 -1 4 13347.69 13543.69 1381.59 o 13 -1 4 13095.83 12712.79 1605.22 o 17 -1 4 1172.74 1583.38 904.94 o -12 0 4 4412.08 3671.81 986.73 o -10 0 4 3437.35 1117.52 564.80 o -8 0 4 2445.56 2545.63 497.17 o -6 0 4 57395.20 68413.23 3091.05 o -4 0 4 38279.60 47964.68 1387.42 o -2 0 4 11950.70 10112.46 295.54 o 0 0 4 390740.44 428022.84 16646.36 o 2 0 4 11162.48 16229.79 1153.11 o 4 0 4 18943.86 20476.40 2394.37 o 5 0 4 46.65 5600.07 3973.01 o 12 0 4 5220.09 6195.37 788.06 o 17 0 4 637.79 2555.47 1254.53 o -10 1 4 2980.15 1003.50 535.93 o -7 1 4 29252.62 29978.96 1764.46 o -3 1 4 6250.94 5670.60 401.29 o -1 1 4 933.62 1262.31 231.80 o 1 1 4 3294.15 2210.49 327.56 o 2 1 4 58.99 491.00 692.06 o 3 1 4 13982.74 13134.27 477.93 o 4 1 4 1706.95 2248.97 465.16 o 5 1 4 12403.33 13205.46 555.83 o 9 1 4 4973.81 6630.71 1376.14 o 11 1 4 2884.60 4943.15 1278.68 o -18 2 4 859.91 1548.68 911.44 o -17 2 4 3434.48 3283.53 1278.96 o -16 2 4 2137.93 1356.41 791.58 o -11 2 4 3949.70 4376.22 1119.21 o -8 2 4 12547.05 8446.79 772.93 o -6 2 4 4783.25 8857.87 1277.37 o -2 2 4 5475.44 8240.61 750.19 o 2 2 4 3800.74 4451.56 185.24 o 11 2 4 1249.22 1847.80 737.19 o -14 3 4 2975.42 946.96 657.72 o -4 3 4 650.20 1833.74 633.08 o 3 3 4 396.37 397.45 189.65 o 5 3 4 1323.48 1265.01 463.62 o 6 3 4 2427.60 2055.03 767.04 o 9 3 4 12051.19 10879.56 1086.80 o 8 4 4 9008.15 8021.64 798.55 o 13 4 4 5135.56 8287.73 2512.08 o -11 -5 5 1804.92 1420.62 772.12 o -16 -4 5 1481.38 4813.68 1851.34 o -11 -4 5 5078.78 7352.39 2006.97 o -5 -4 5 2861.44 2556.76 758.49 o -8 -3 5 4218.29 7845.07 1783.89 o -6 -3 5 2132.04 2122.86 2999.81 o -5 -3 5 597.33 2486.71 741.75 o -3 -3 5 4181.80 4317.94 760.23 o -2 -3 5 11886.53 8687.66 623.74 o -1 -3 5 333.71 418.51 225.92 o 2 -3 5 396.29 491.27 165.13 o 3 -3 5 773.00 662.02 333.45 o 4 -3 5 4299.94 4069.44 699.41 o 5 -3 5 815.40 11112.72 9612.00 o 6 -3 5 8573.27 5354.96 444.93 o 15 -3 5 141.98 1136.58 679.17 o -7 -2 5 5688.03 6624.22 558.04 o -3 -2 5 249.92 1204.55 494.54 o -1 -2 5 15636.73 11045.59 1182.24 o 1 -2 5 9598.93 8955.50 351.20 o 9 -2 5 13073.42 15670.34 770.80 o 14 -2 5 2023.38 963.21 592.38 o -10 -1 5 37452.58 37886.80 2377.98 o -8 -1 5 11610.44 9159.92 718.44 o -4 -1 5 7417.02 10798.04 480.48 o 2 -1 5 25520.83 20432.65 1380.09 o 3 -1 5 1171.22 406.37 180.28 o 10 -1 5 890.47 2113.93 1133.59 o 17 -1 5 913.07 2316.86 806.75 o -6 0 5 6412.48 14086.11 2863.44 o -5 0 5 1954.04 3835.23 830.54 o 0 0 5 448.69 323.10 223.01 o 1 0 5 1237.71 1257.65 280.88 o 3 0 5 5352.42 7248.70 482.58 o 11 0 5 2672.16 2670.12 838.30 o -9 1 5 56.94 1134.44 506.62 o 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532.09 o 4 -2 14 534.25 1502.58 538.64 o -1 -1 14 2566.36 26443.03 10250.96 o 0 -1 14 299.52 7075.64 1914.21 o 1 -1 14 25089.18 23712.42 2556.12 o 4 -1 14 1454.43 2772.27 782.10 o 12 -1 14 2147.67 3200.99 1333.79 o -3 0 14 393.98 1125.02 753.20 o -2 0 14 18.30 5168.64 2572.78 o 0 0 14 19.98 11971.26 13579.82 o 13 0 14 3757.81 6080.10 2856.69 o -4 1 14 149.33 2578.80 1082.49 o -3 1 14 8499.64 9741.99 1099.29 o 1 1 14 19866.58 20765.96 1355.04 o 2 1 14 1067.19 1516.54 542.33 o -11 2 14 1599.89 1213.67 683.75 o -2 2 14 123.86 2045.90 1010.82 o -9 3 14 6.48 2781.15 1151.75 o -7 3 14 629.45 1820.51 558.91 o -3 3 14 1471.45 1349.20 589.18 o 3 3 14 201.02 2539.50 881.75 o 11 3 14 579.60 3477.40 2077.53 o -3 4 14 864.76 1131.14 611.73 o -9 -4 15 1882.96 5310.18 1994.74 o -6 -3 15 20.60 2089.12 1139.80 o -4 -3 15 90.51 1748.51 592.80 o -2 -3 15 974.05 1612.57 619.44 o 0 -3 15 138.31 1979.55 919.07 o -7 -2 15 480.18 1222.97 637.94 o 10 -2 15 323.18 1486.60 678.88 o -8 -1 15 1712.04 2771.43 1124.69 o -4 -1 15 6001.01 5588.21 1307.57 o -2 -1 15 1153.66 2346.31 928.48 o 9 0 15 1738.97 9359.48 2636.68 o 0 1 15 2946.64 7619.57 3042.16 o 4 1 15 726.81 9395.52 4998.20 o -9 2 15 10290.03 10474.84 2083.16 o 0 2 15 493.43 965.43 586.98 o 1 2 15 13.08 1002.22 985.96 o 4 2 15 676.80 1354.00 1018.94 o -2 3 15 156.01 922.58 911.88 o 1 3 15 1472.05 1106.96 602.68 o 2 3 15 164.02 1323.21 792.94 o 4 3 15 956.12 2111.32 1497.01 o 9 3 15 369.60 2454.07 1180.35 o 10 3 15 1713.07 3731.91 1314.41 o -2 4 15 2364.64 886.36 597.79 o 2 4 15 604.70 1788.80 1307.39 o 3 4 15 2292.66 1200.06 580.89 o 9 4 15 49.70 1210.29 600.30 o -2 -4 16 447.66 2738.00 1123.40 o 2 -4 16 1164.90 1226.03 649.17 o -4 -3 16 2899.44 2585.78 1424.14 o -1 -3 16 638.26 1078.85 683.75 o 3 -3 16 355.69 409.21 830.80 o 4 -3 16 841.94 2449.76 1951.37 o 3 -2 16 771.19 1266.96 477.24 o 6 -2 16 178.82 1078.12 811.20 o 0 -1 16 2452.13 3829.36 1145.29 o 3 -1 16 232.48 1838.37 786.94 o 5 -1 16 922.30 2273.54 1379.08 o 7 -1 16 4852.58 4377.41 2044.48 o -7 0 16 246.03 1944.43 608.45 o -4 0 16 11898.45 17461.51 1367.47 o 6 0 16 12026.08 9102.36 1512.53 o -1 1 16 1169.41 1694.56 1028.56 o 10 1 16 265.82 1487.64 823.84 o -4 2 16 7421.67 6880.17 1474.99 o -2 2 16 2431.40 2920.75 998.30 o 3 2 16 3053.33 2951.98 948.12 o -6 3 16 1795.97 3506.23 1316.89 o 7 3 16 2044.49 2432.13 740.37 o 6 4 16 8957.22 3798.58 1219.69 o -4 -3 17 326.25 1166.64 1051.38 o -1 -3 17 583.18 3234.30 1225.62 o 0 -3 17 373.15 2065.57 882.90 o -4 -2 17 5586.59 1442.22 4536.53 o 0 -2 17 99.00 3393.83 1379.16 o 3 -2 17 29.76 2330.39 1092.97 o -2 -1 17 4805.06 2299.94 1186.62 o 2 -1 17 281.66 2020.06 1406.35 o 3 -1 17 603.73 1495.57 895.39 o 4 -1 17 1232.82 3570.01 1859.82 o 5 -1 17 70.55 1453.63 1508.98 o -7 0 17 346.64 2987.03 1593.18 o 7 0 17 409.45 8611.41 3864.85 o -2 1 17 414.40 2385.24 1038.20 o 0 1 17 504.43 2646.40 999.32 o -5 2 17 2958.63 2684.42 1357.04 o -4 2 17 5471.26 3985.38 1453.59 o 2 2 17 1783.14 2153.13 911.94 o 5 2 17 1017.69 1269.26 714.44 o -4 3 17 1508.80 2826.74 854.22 o -2 3 17 2804.46 2290.60 1000.41 o 1 -3 18 3415.49 1797.21 711.40 o 4 -3 18 276.08 1648.81 803.39 o 5 -3 18 1315.01 2577.05 1318.18 o -3 -2 18 791.26 2380.46 855.01 o 5 -2 18 1795.78 1564.78 978.36 o -5 0 18 38.13 2158.86 1306.85 o -1 0 18 386.39 3783.59 1984.51 o 2 0 18 578.60 3838.15 1379.85 o 2 1 18 7249.35 2016.96 1340.15 o 4 1 18 1.73 4095.17 2125.07 o -4 2 18 30.56 2107.57 1052.57 o 2 2 18 1844.09 1592.77 806.33 o 4 2 18 2010.82 3012.46 1501.16 o 3 3 18 114.98 3666.25 1721.18 o +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TRICLINIC ANALCITE - P=2.12 GPa # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anap6 _shelx_title ' Analcime 2.12 GPa (Sp Gr P-1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 576.82 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7095 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.4353 _cell_length_b 13.3611 _cell_length_c 13.3399 _cell_angle_alpha 89.730 _cell_angle_beta 88.124 _cell_angle_gamma 89.961 _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 4 0 0 278840.03 261101.92 1351.92 o 8 0 0 29898.83 31581.51 2262.36 o -13 1 0 1047.95 1121.81 882.30 o -11 1 0 10011.96 8858.13 863.06 o -9 1 0 5815.94 3705.58 752.46 o -5 1 0 809.01 189.58 92.93 o 7 1 0 486.73 0.00 6898.27 o 9 1 0 9806.60 5802.40 689.53 o 10 1 0 3222.58 7293.74 1828.35 o 16 1 0 1.61 0.00 6897.82 o 17 1 0 3202.63 0.00 6899.17 o -8 2 0 35757.27 40691.01 2257.21 o -6 2 0 6806.42 6170.36 563.57 o -4 2 0 23647.13 24955.67 1088.17 o 4 2 0 12349.03 12103.09 894.89 o 6 2 0 1867.72 2117.46 441.10 o 7 2 0 348.17 17104.40 31329.45 o -13 3 0 2224.23 9759.13 3876.18 o 5 3 0 13697.32 13830.76 886.26 o 6 3 0 4342.71 30147.01 15698.42 o 7 3 0 16605.19 18448.20 2117.66 o 10 3 0 179.28 0.00 6897.93 o 12 3 0 172.82 0.00 6897.91 o 14 3 0 320.41 3259.50 1030.14 o 9 4 0 736.55 3852.16 1120.84 o 11 4 0 529.63 26038.35 36347.25 o 12 4 0 1909.33 26791.81 23650.07 o -14 -5 1 14058.77 14052.11 1386.68 o -13 -5 1 975.58 1779.76 884.22 o -17 -4 1 5025.09 4495.15 1512.94 o -11 -4 1 281.45 4244.26 929.92 o -7 -4 1 6702.13 6078.70 680.11 o -11 -3 1 1012.16 5696.57 2297.65 o -8 -3 1 4996.67 3089.10 500.78 o -6 -3 1 8930.55 10273.36 2215.43 o -17 -2 1 75.02 1896.63 832.29 o -16 -2 1 1604.25 1234.77 970.42 o -15 -2 1 5422.55 22537.35 18600.30 o -11 -2 1 7395.13 8978.78 1129.76 o -5 -2 1 31146.74 34455.78 1531.33 o -3 -2 1 9788.36 11151.70 857.13 o 5 -2 1 5406.56 5911.77 308.97 o 7 -2 1 21550.61 25904.85 2305.04 o 9 -2 1 22496.99 17413.63 1328.17 o 15 -2 1 15.49 0.00 6897.82 o 17 -2 1 133.70 1694.26 1271.28 o -17 -1 1 2548.06 0.00 6898.89 o -14 -1 1 23192.58 25397.60 1748.58 o -10 -1 1 70141.34 77462.08 4363.03 o -6 -1 1 29710.03 33688.97 1619.44 o -2 -1 1 30843.63 29861.95 1079.82 o 2 -1 1 14776.44 22992.41 919.21 o 5 -1 1 388.45 688.31 425.42 o 12 -1 1 1566.38 2212.83 1170.43 o 14 -1 1 5070.16 7563.78 3136.54 o -13 0 1 4775.55 14350.94 6138.32 o -5 0 1 1809.28 922.20 290.84 o 6 0 1 1159.43 0.00 6899.07 o 9 0 1 6730.17 2530.69 487.06 o 13 0 1 1557.12 4289.92 1970.66 o -18 1 1 4470.86 3133.26 947.66 o -17 1 1 1237.42 0.00 6898.34 o -14 1 1 35.23 0.00 6897.84 o -8 1 1 8638.16 7343.79 580.62 o -6 1 1 1170.02 0.00 6899.05 o -4 1 1 8114.77 6238.15 300.38 o -2 1 1 23883.12 28269.33 1017.00 o 2 1 1 25511.89 28532.36 860.83 o 4 1 1 1257.48 1705.07 240.32 o 7 1 1 1513.86 1547.91 454.38 o 8 1 1 6491.48 6966.60 665.80 o 15 1 1 3771.92 0.00 6899.58 o 16 1 1 369.62 4531.42 2337.17 o -15 2 1 12.14 0.00 6897.82 o -5 2 1 14343.16 13147.90 673.63 o 3 2 1 6465.21 7019.30 537.94 o 5 2 1 27515.90 24936.42 1230.93 o 6 2 1 1155.84 0.00 6899.00 o 7 2 1 3996.74 2898.31 2050.06 o 9 2 1 24172.55 18085.84 1384.89 o 13 2 1 4579.47 7578.42 1318.08 o 14 2 1 16.85 2072.11 798.70 o -14 3 1 12795.42 14156.85 1415.25 o -12 3 1 2447.10 6138.80 3362.99 o -10 3 1 46303.63 45342.81 3280.10 o -8 3 1 15422.03 13523.53 662.77 o 5 3 1 2059.79 2670.96 907.43 o 6 3 1 814.39 2787.45 1242.65 o 10 3 1 906.38 0.00 6898.40 o 11 3 1 266.84 27202.65 58268.93 o 7 4 1 17953.42 23012.15 1600.56 o 9 4 1 12728.04 12075.83 1502.69 o 15 4 1 1686.79 7551.05 6038.33 o -15 -5 2 2880.98 1595.97 950.76 o -18 -4 2 541.32 749.20 376.56 o -13 -4 2 1.20 13511.72 3837.39 o -12 -4 2 99.59 1790.76 1547.74 o -11 -4 2 175.54 13659.39 18991.49 o -10 -4 2 4840.08 5070.34 1170.78 o -8 -4 2 7520.62 11589.53 749.14 o -12 -3 2 2171.90 2023.89 914.39 o -11 -3 2 867.15 0.00 6898.32 o -10 -3 2 317.33 0.00 6898.02 o -9 -3 2 7367.47 4635.46 638.03 o -7 -3 2 22385.14 19768.85 937.92 o -6 -3 2 6536.00 8123.92 1629.04 o -5 -3 2 2859.44 2295.48 343.32 o 11 -3 2 105.86 7703.21 2720.59 o -16 -2 2 11069.24 11483.87 1621.16 o -12 -2 2 5770.03 6005.30 914.59 o -8 -2 2 18099.98 18175.94 1014.65 o -5 -2 2 734.95 0.00 6898.64 o -4 -2 2 6589.29 6663.59 481.79 o 4 -2 2 1645.26 466.58 147.94 o 8 -2 2 30605.02 33603.24 2091.12 o 12 -2 2 4451.10 2589.68 708.59 o 18 -2 2 2231.38 0.00 6898.72 o -17 -1 2 390.66 3752.71 1246.05 o -11 -1 2 6647.28 10254.05 967.35 o -8 -1 2 543.77 0.00 6898.25 o -7 -1 2 33.36 0.00 6897.85 o -6 -1 2 249.46 2312.58 786.66 o -5 -1 2 18185.83 19321.30 1150.58 o -3 -1 2 6659.95 7020.01 421.32 o -1 -1 2 25533.42 17139.74 663.97 o 1 -1 2 23838.94 15512.27 663.89 o 2 -1 2 96.74 60.70 60.43 o 3 -1 2 868.42 1352.27 165.10 o 5 -1 2 14501.02 15524.87 842.75 o 9 -1 2 16184.94 9265.78 630.69 o 14 -1 2 501.36 1333.74 551.57 o -11 0 2 36.99 4704.67 1480.76 o -9 0 2 990.22 1013.95 792.23 o -4 0 2 23627.68 23661.69 1044.85 o -2 0 2 13600.37 13008.01 685.61 o 0 0 2 204.19 3151.56 149.10 o 2 0 2 9192.77 9770.33 549.99 o 4 0 2 39106.03 38553.11 1281.50 o 5 0 2 681.27 0.00 6898.65 o 6 0 2 8182.62 7270.15 434.48 o 8 0 2 57875.49 64313.48 2504.08 o 10 0 2 3196.52 5886.53 1139.94 o -16 1 2 1811.67 1117.30 556.65 o -5 1 2 14023.37 12540.63 959.42 o -4 1 2 305.80 0.00 6898.24 o -3 1 2 6810.40 4415.99 331.79 o -1 1 2 35160.18 23476.28 833.78 o 1 1 2 30959.75 19415.29 822.86 o 3 1 2 2106.73 1611.02 166.12 o 5 1 2 12648.59 9073.60 900.76 o 7 1 2 50.10 0.00 6897.86 o 9 1 2 2924.38 987.17 331.61 o 10 1 2 1431.83 584.05 355.77 o -16 2 2 945.06 731.63 1624.88 o -14 2 2 163.20 0.00 6897.90 o -13 2 2 649.91 9636.65 9787.24 o -10 2 2 9502.99 9967.15 739.27 o -6 2 2 11574.83 8103.33 666.11 o -5 2 2 167.56 384.77 269.92 o 2 2 2 3417.99 2075.14 161.84 o 6 2 2 2612.58 0.00 6900.41 o 10 2 2 6738.46 10173.32 882.79 o 11 2 2 1005.49 1555.80 514.69 o 12 2 2 1350.95 830.93 465.31 o 13 2 2 297.21 4707.73 10311.57 o 16 2 2 5614.59 0.00 6900.28 o -13 3 2 2734.21 18612.61 5373.58 o -7 3 2 3169.19 0.00 6900.44 o 5 3 2 17464.99 20348.02 1409.91 o 7 3 2 31997.23 34305.13 2831.70 o 8 3 2 2082.39 0.00 6899.40 o 9 3 2 9943.50 11328.01 888.77 o 7 4 2 2650.19 9369.56 16599.38 o 8 4 2 9423.85 11779.77 653.25 o 13 4 2 305.17 0.00 6897.97 o -15 -5 3 2815.96 2669.31 2242.68 o -14 -5 3 1104.83 1659.12 810.97 o -10 -5 3 4942.30 2684.23 1122.12 o -16 -4 3 730.06 0.00 6898.13 o -15 -4 3 253.97 0.00 6897.93 o -14 -4 3 4281.89 4519.93 1140.33 o -9 -4 3 9482.14 10473.37 949.56 o -7 -4 3 34489.65 32460.47 1798.29 o -6 -4 3 1860.11 4162.25 1029.52 o -14 -3 3 8113.12 0.00 6901.66 o -13 -3 3 3135.96 3117.28 930.87 o -12 -3 3 1720.53 8744.63 2007.26 o -11 -3 3 565.02 1404.32 631.46 o -9 -3 3 4909.15 9539.49 2246.71 o -6 -3 3 14623.95 19330.13 1422.42 o -5 -3 3 1971.21 8846.45 4407.15 o -4 -3 3 2939.44 1370.20 376.66 o 6 -3 3 34954.57 37259.54 2608.27 o 10 -3 3 67063.32 63064.74 3238.89 o 14 -3 3 16102.85 19328.14 1714.30 o 16 -3 3 220.35 1118.50 653.30 o -11 -2 3 69.77 0.00 6897.86 o -9 -2 3 10601.52 11826.29 753.68 o -3 -2 3 37163.21 39318.11 1332.36 o -1 -2 3 11543.81 10667.09 801.25 o 0 -2 3 191.49 925.80 3267.11 o 1 -2 3 250.37 394.92 113.13 o 3 -2 3 75357.48 76524.34 1931.77 o 5 -2 3 2843.94 5387.36 394.38 o 9 -2 3 4562.49 6267.05 712.46 o 13 -2 3 984.97 1903.32 729.50 o -7 -1 3 427.21 1488.63 668.36 o -6 -1 3 3328.61 1132.86 916.24 o -4 -1 3 8903.40 10636.58 809.80 o -2 -1 3 3257.13 9184.26 553.37 o 0 -1 3 43.91 0.00 6897.91 o 2 -1 3 3643.87 2870.54 228.04 o 5 -1 3 515.02 1373.06 611.06 o 8 -1 3 9828.39 8784.60 590.21 o 10 -1 3 9254.46 7204.15 758.72 o -9 0 3 3226.24 2946.81 672.82 o -8 0 3 3412.08 0.00 6900.42 o -7 0 3 14882.17 26046.19 7420.88 o -5 0 3 9695.99 15583.82 988.19 o -3 0 3 6790.61 8133.92 613.08 o 1 0 3 938.31 875.37 638.78 o 2 0 3 273.60 451.01 356.16 o 3 0 3 294.07 558.55 177.49 o 6 0 3 73.31 1147.46 585.98 o 7 0 3 1666.32 19546.87 7859.51 o 10 0 3 781.71 1740.72 986.25 o -7 1 3 1002.72 4873.56 2545.12 o -4 1 3 2584.87 4365.40 295.23 o 0 1 3 166.60 346.84 120.30 o 2 1 3 8994.16 5876.39 345.12 o 4 1 3 16043.87 23043.96 1157.74 o 7 1 3 7465.79 16092.73 3218.63 o 8 1 3 23041.51 22426.33 1221.10 o 10 1 3 80342.08 80011.95 3343.99 o 11 1 3 174.27 0.00 6897.92 o 14 1 3 24635.03 24353.58 1619.17 o 18 1 3 4625.11 0.00 6899.68 o -7 2 3 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0 -4 11 240.75 0.00 6897.96 o 1 -4 11 1525.91 25477.49 6790.59 o 4 -4 11 81.90 0.00 6897.86 o 6 -4 11 1481.97 0.00 6898.59 o 7 -4 11 1284.77 834.99 1038.29 o -14 -3 11 1585.01 1975.85 1225.10 o -5 -3 11 236.99 0.00 6897.95 o 2 -3 11 1349.92 5721.15 1428.63 o 10 -3 11 7611.46 9375.17 3353.24 o -9 -2 11 4593.33 4339.96 1127.53 o -7 -2 11 329.99 3254.33 887.36 o 3 -2 11 7655.84 0.00 6902.28 o 5 -2 11 918.41 6904.81 3007.67 o -14 -1 11 1.08 1500.83 1387.08 o -10 -1 11 684.22 1242.22 821.15 o -8 -1 11 400.88 12505.21 6130.34 o -2 -1 11 2917.57 6226.01 1015.82 o -1 -1 11 1132.92 0.00 6898.50 o 0 -1 11 5300.48 4415.62 849.52 o 2 -1 11 3436.61 2518.52 640.38 o 6 -1 11 6290.09 5568.96 989.98 o 8 -1 11 9304.82 9878.53 997.97 o 10 -1 11 662.65 0.00 6898.13 o 12 -1 11 191.50 1619.77 971.71 o -13 0 11 12407.00 0.00 6902.99 o -12 0 11 138.31 931.21 1299.28 o -11 0 11 1499.42 0.00 6898.49 o -9 0 11 16273.72 16806.84 1320.01 o -6 0 11 2141.79 847.81 581.03 o -4 0 11 2212.98 2925.07 712.54 o -3 0 11 2020.11 0.00 6899.00 o -6 1 11 204.35 2057.17 923.29 o -3 1 11 607.04 813.09 742.73 o 3 1 11 2423.40 2142.42 801.07 o 6 1 11 9180.55 8700.88 950.24 o 8 1 11 14613.47 13923.03 1282.38 o -13 2 11 268.41 0.00 6897.93 o -8 2 11 432.88 3454.60 3798.06 o -1 2 11 13098.28 22750.03 1410.19 o 8 2 11 77.66 0.00 6897.86 o 9 2 11 231.10 4263.47 2259.62 o -7 3 11 2139.78 0.00 6898.90 o 1 3 11 1911.85 0.00 6898.94 o 2 3 11 36.09 3359.66 1217.12 o 13 3 11 1655.41 6762.13 4549.23 o -3 4 11 1987.31 3225.11 1850.64 o 3 4 11 7882.95 7913.78 888.66 o 9 4 11 1969.36 4348.29 2182.91 o -4 -4 12 1618.09 6335.37 2979.87 o 0 -4 12 26290.72 21979.36 11302.34 o 3 -4 12 2804.57 0.00 6899.29 o 4 -4 12 4333.14 0.00 6900.06 o -13 -3 12 4.99 2268.83 1952.50 o -7 -3 12 607.81 0.00 6898.11 o -6 -3 12 3443.08 0.00 6899.52 o -5 -3 12 1992.50 9531.21 2772.43 o 2 -3 12 1266.63 2040.16 1064.16 o 5 -3 12 3630.18 5363.75 1618.05 o 9 -3 12 20.58 725.72 808.49 o -12 -2 12 2.00 1029.36 760.55 o -6 -2 12 11040.01 11782.95 1470.62 o -2 -2 12 11421.19 12744.04 1123.84 o 5 -2 12 646.28 1564.92 673.81 o 8 -2 12 2705.22 4102.08 1656.00 o -6 -1 12 1793.87 0.00 6898.72 o -5 -1 12 164.23 0.00 6897.90 o -3 -1 12 5915.43 3839.38 889.82 o 2 -1 12 1650.84 0.00 6898.73 o 4 -1 12 731.67 9361.50 4595.87 o 8 -1 12 265.02 1812.23 3529.54 o 12 -1 12 346.69 2280.95 847.83 o 14 -1 12 820.11 1764.96 902.90 o -6 0 12 12228.01 15268.50 1526.61 o -2 0 12 6301.34 6264.38 1042.23 o 0 0 12 1844.36 1913.40 541.35 o 2 0 12 0.46 1491.24 583.35 o 6 0 12 12740.68 15243.02 1114.09 o 7 0 12 6031.40 4012.98 1185.36 o 10 0 12 5493.82 5864.79 1047.81 o 12 0 12 8534.17 10711.63 1312.59 o -8 1 12 1196.14 0.00 6898.38 o -7 1 12 2979.16 4761.88 1149.07 o -3 1 12 2887.14 3587.68 1198.70 o -2 1 12 1524.11 907.86 653.58 o 4 1 12 351.09 1115.75 839.00 o 13 1 12 1926.96 3667.93 1498.17 o -9 2 12 6925.75 0.00 6900.98 o -8 2 12 378.97 2029.94 831.55 o 0 2 12 3293.30 1301.48 540.10 o 2 2 12 2538.69 15539.31 7827.16 o 4 2 12 11330.54 11924.45 1072.86 o 9 2 12 367.14 0.00 6897.99 o -7 3 12 3859.07 6179.00 6825.09 o -6 3 12 501.47 13263.32 5522.45 o 9 3 12 503.17 782.45 360.29 o -2 4 12 5861.71 0.00 6900.92 o 0 4 12 781.72 1563.78 6581.87 o 3 4 12 250.11 985.58 820.51 o 4 4 12 1735.21 2863.93 780.04 o -10 -4 13 3538.87 0.00 6899.30 o -9 -4 13 1452.21 0.00 6898.44 o -8 -3 13 1054.35 0.00 6898.29 o -6 -3 13 0.04 2248.34 1509.04 o 1 -3 13 2009.20 17390.06 7481.45 o -3 -2 13 466.28 20166.80 5693.51 o 0 -2 13 143.42 2465.80 1473.39 o 4 -2 13 11.03 0.00 6897.82 o 8 -2 13 3551.64 0.00 6899.45 o 10 -2 13 370.13 834.38 443.26 o 11 -2 13 19891.42 20909.71 1533.95 o 13 -2 13 3171.03 1691.31 640.65 o -8 -1 13 8429.52 8100.72 962.57 o -4 -1 13 18449.76 0.00 6907.01 o 0 -1 13 6404.26 9454.31 1288.58 o 2 -1 13 7957.32 8165.14 1297.63 o 5 -1 13 4173.62 8908.24 1728.63 o 11 -1 13 1.91 0.00 6897.82 o 13 -1 13 409.72 0.00 6897.98 o -11 0 13 109.55 0.00 6897.86 o 6 0 13 22.83 0.00 6897.83 o 7 0 13 483.68 718.78 882.81 o 6 1 13 133.77 0.00 6897.88 o -10 2 13 2140.70 2354.40 1130.36 o -4 2 13 1209.41 0.00 6898.42 o 3 2 13 4102.66 0.00 6899.91 o 8 2 13 362.96 0.00 6897.98 o 11 2 13 17296.41 16705.65 1531.01 o 13 2 13 1223.46 2547.55 5283.97 o -8 3 13 8255.52 5169.99 1379.40 o -4 3 13 7787.41 10220.43 1509.59 o 0 3 13 1156.44 725.51 468.06 o 10 3 13 719.22 1209.59 876.82 o 11 3 13 529.20 0.00 6898.04 o 9 4 13 1352.15 2619.05 909.28 o -8 -4 14 4.63 0.00 6897.82 o -1 -4 14 1510.84 0.00 6898.53 o -11 -3 14 1709.78 0.00 6898.50 o -10 -3 14 1672.34 0.00 6898.50 o -4 -3 14 2058.69 1340.02 905.26 o -3 -3 14 5748.63 10120.38 1108.78 o 0 -3 14 87.34 764.23 656.17 o 1 -3 14 21647.27 26506.43 1878.63 o -12 -2 14 1655.56 3270.22 2284.29 o -10 -2 14 120.19 0.00 6897.87 o -8 -2 14 4771.33 20211.67 24058.42 o -7 -2 14 5816.94 0.00 6900.39 o -6 -2 14 6672.56 17416.31 8728.51 o -4 -2 14 1384.54 19348.68 10879.78 o 0 -2 14 1248.77 0.00 6898.43 o 3 -2 14 2407.28 13449.62 9971.37 o -5 -1 14 76.82 0.00 6897.85 o -4 -1 14 656.85 2460.08 1272.57 o -12 0 14 920.57 2584.20 1161.31 o -11 0 14 458.40 0.00 6898.00 o 0 0 14 519.05 16684.30 7129.16 o 3 0 14 1302.81 0.00 6898.45 o 4 0 14 791.57 1354.74 695.75 o 6 0 14 1701.12 2971.71 1056.45 o 12 0 14 129.36 2150.07 1166.84 o 13 0 14 24.34 0.00 6897.83 o -3 1 14 7579.08 7444.18 1424.94 o 1 1 14 31052.37 34018.04 1867.42 o 5 1 14 13346.99 16380.74 1349.96 o 4 2 14 80.07 0.00 6897.86 o 7 3 14 103.96 676.47 455.33 o 0 4 14 2165.59 1911.93 1063.04 o 1 4 14 344.60 5467.75 9632.82 o 8 4 14 1003.74 5119.12 3928.69 o -9 -4 15 3952.10 3816.54 1113.91 o -7 -4 15 7221.46 10288.03 3511.07 o -10 -3 15 213.78 7901.27 1554.03 o -9 -3 15 589.11 0.00 6898.06 o -7 -3 15 247.00 0.00 6897.92 o 4 -3 15 102.98 1432.96 848.64 o -5 -2 15 962.74 687.69 565.03 o 0 -2 15 1364.78 2146.52 895.21 o -4 -1 15 1468.52 0.00 6898.48 o -9 0 15 10085.39 0.00 6901.94 o 0 0 15 182.99 0.00 6897.90 o 7 0 15 9.83 0.00 6897.82 o 0 1 15 472.37 1245.58 469.62 o 8 1 15 7736.44 8133.23 1784.83 o 9 1 15 506.83 725.67 626.69 o 5 2 15 34.59 2580.69 1251.75 o 0 3 15 37.79 0.00 6897.84 o 9 3 15 2441.64 4679.82 1414.12 o -8 -4 16 1360.88 3555.14 1320.35 o -6 -4 16 1472.99 3564.97 1181.70 o -4 -4 16 6403.05 9216.45 2186.63 o -3 -4 16 226.17 1575.00 697.72 o -2 -4 16 33.12 2057.14 1982.30 o -1 -4 16 2135.90 295.89 913.67 o 0 -4 16 17386.99 12576.92 1105.04 o 5 -3 16 355.45 0.00 6897.97 o 8 -3 16 728.96 18025.25 7694.22 o -6 -2 16 3258.32 2004.62 1046.60 o 6 -2 16 1071.46 1212.51 521.44 o -5 -1 16 227.32 0.00 6897.91 o -1 -1 16 74.59 7539.63 5461.30 o 4 -1 16 1942.84 2582.44 3470.30 o -6 0 16 228.13 847.13 550.25 o -4 0 16 1054.96 5852.15 1573.77 o 4 0 16 369.79 0.00 6897.98 o 5 0 16 1061.94 0.00 6898.27 o 6 0 16 10586.37 5637.04 1582.01 o 7 0 16 3543.82 4532.91 1724.69 o 8 0 16 634.63 0.00 6898.08 o 10 0 16 10049.90 6895.65 1651.60 o -2 1 16 1113.98 1496.79 698.66 o 0 2 16 5483.57 8512.04 2298.05 o 2 2 16 3428.47 4012.37 1013.72 o 8 2 16 1407.37 2558.20 1127.82 o -3 3 16 12.58 0.00 6897.82 o 6 4 16 7501.16 9766.54 3170.49 o -5 -2 17 2945.87 3674.96 3118.77 o -4 -1 17 10521.66 8619.73 1518.12 o -5 0 17 1174.56 1036.88 1248.80 o 0 0 17 29.97 2155.78 1078.68 o 8 0 17 392.91 0.00 6897.97 o -7 1 17 2946.66 0.00 6898.98 o -4 1 17 14.76 566.93 772.56 o 3 1 17 607.96 2157.37 1346.71 o 1 2 17 219.48 2692.19 2046.47 o 8 3 17 2066.69 1652.98 817.14 o -2 -2 18 1883.99 3876.10 1331.29 o 0 -2 18 2207.30 3349.60 1284.68 o 1 -1 18 180.67 541.35 582.11 o -2 2 18 1457.49 4909.52 1349.88 o 4 2 18 994.39 1512.09 842.27 o ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TRICLINIC ANALCITE - P=5.04 GPa # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_anap24 _shelx_title ' Analcime 5.04 GPa (Sp Gr P-1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 511.35 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7109 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1413 _cell_length_b 13.0080 _cell_length_c 13.0222 _cell_angle_alpha 90.077 _cell_angle_beta 86.847 _cell_angle_gamma 88.668 _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 3 0 0 507.96 0.00 6560.19 o 4 0 0 218878.77 200245.05 629.52 o 8 0 0 10107.06 13538.98 358.81 o 18 0 0 1414.33 2080.73 505.45 o -14 1 0 1514.14 4365.04 1553.29 o -11 1 0 7692.63 8158.70 1101.86 o -9 1 0 6854.57 6643.76 578.46 o -5 1 0 2006.28 1391.56 174.90 o -3 1 0 751.45 902.68 208.47 o 3 1 0 732.23 140.25 192.75 o 5 1 0 3975.89 2272.06 229.12 o 7 1 0 1136.28 2754.07 524.67 o 9 1 0 12226.63 9631.65 373.96 o 10 1 0 2283.30 518.79 276.13 o -11 2 0 249.01 4056.78 1086.53 o -8 2 0 12582.74 15076.89 3017.13 o -6 2 0 2364.44 2325.18 358.44 o 3 2 0 359.49 2074.05 1047.50 o 4 2 0 9970.45 10029.17 312.90 o 6 2 0 4894.50 7433.31 1460.19 o 7 2 0 2247.34 6746.90 1259.28 o 8 2 0 101.90 1502.50 368.22 o 9 2 0 2117.25 0.00 6561.75 o 10 2 0 576.36 1147.46 523.10 o 13 2 0 180.37 0.00 6556.63 o 17 2 0 0.03 0.00 9271.99 o 4 3 0 546.49 586.03 147.18 o 5 3 0 20621.57 20831.26 1507.09 o 7 3 0 30232.17 37048.37 6638.39 o 9 3 0 1252.55 932.32 634.81 o 13 3 0 719.68 0.00 9273.88 o 18 3 0 7.55 11264.56 5207.96 o 6 4 0 40928.26 49071.76 1740.63 o 8 4 0 86.70 0.00 6556.52 o 15 4 0 1511.40 0.00 6558.76 o 9 5 0 4687.34 4349.74 446.26 o 12 5 0 915.93 979.90 765.86 o -17 -6 1 2175.99 3020.43 975.37 o -11 -6 1 1089.21 2233.28 515.16 o -17 -5 1 67.55 1440.51 1076.91 o -14 -5 1 10035.85 11225.93 1631.21 o -10 -5 1 42574.72 33109.24 4904.70 o -18 -4 1 0.05 10820.55 8185.49 o -16 -4 1 4720.93 9419.79 5393.79 o -14 -4 1 24.46 1776.80 577.87 o -13 -4 1 132.26 2072.92 666.14 o -9 -4 1 3590.40 3351.93 627.48 o -7 -4 1 5906.57 8995.74 1075.41 o -5 -4 1 824.28 1920.63 369.22 o -7 -3 1 314.18 0.00 6557.25 o -6 -3 1 11464.53 10266.91 1128.99 o -5 -3 1 930.20 1285.07 238.13 o -4 -3 1 7797.20 5948.37 188.23 o -15 -2 1 3155.65 0.00 9279.39 o -14 -2 1 89.87 0.00 6556.45 o -13 -2 1 566.60 1590.77 604.59 o -11 -2 1 10965.11 13260.88 2444.55 o -9 -2 1 6043.98 6727.78 363.14 o -7 -2 1 5842.86 6456.47 928.83 o -5 -2 1 27335.05 36775.99 882.40 o -3 -2 1 16399.51 17748.49 479.41 o 7 -2 1 35106.88 45010.70 1883.15 o 9 -2 1 12958.20 10873.22 439.58 o -14 -1 1 13099.85 13030.73 730.88 o -10 -1 1 68872.79 65489.04 2142.46 o -6 -1 1 15763.29 20978.69 829.13 o -4 -1 1 2079.26 2067.57 117.06 o -2 -1 1 32462.11 27917.92 815.55 o 2 -1 1 9106.89 14850.72 625.34 o 4 -1 1 268.53 229.28 101.90 o 6 -1 1 3177.64 2559.96 220.25 o 7 -1 1 1980.44 3627.80 1400.35 o 11 -1 1 6952.65 6899.43 1007.72 o 16 -1 1 3551.60 0.00 6561.93 o -15 0 1 2488.25 2468.56 627.83 o -14 0 1 1684.92 3196.53 2062.00 o -11 0 1 2956.65 10643.23 2460.35 o -9 0 1 1076.05 2004.15 337.34 o -5 0 1 902.20 1010.44 199.50 o -4 0 1 799.41 219.08 110.69 o 9 0 1 13471.74 8101.72 374.55 o 11 0 1 2978.49 11571.89 2482.67 o 13 0 1 5288.74 7240.14 1703.19 o 15 0 1 802.38 3719.29 1230.21 o 18 0 1 665.97 4968.43 2349.64 o -16 1 1 478.83 7257.33 5504.48 o -15 1 1 1459.44 1286.32 435.96 o -8 1 1 8992.20 8749.43 528.54 o -4 1 1 10633.92 9322.20 256.91 o -2 1 1 20139.07 24159.57 536.87 o 2 1 1 17201.94 22854.88 471.59 o 3 1 1 651.98 584.87 324.01 o 8 1 1 3553.92 5383.38 310.74 o 12 1 1 681.58 0.00 6557.67 o 14 1 1 8641.45 8900.46 802.98 o 16 1 1 95.94 1177.17 816.48 o -10 2 1 639.78 687.08 829.66 o -5 2 1 15078.70 17688.66 583.54 o 3 2 1 11569.42 10740.47 431.42 o 5 2 1 51126.57 44810.01 920.55 o 9 2 1 36495.50 26041.17 875.17 o 10 2 1 437.34 702.44 364.45 o 13 2 1 3187.41 4063.35 643.17 o 14 2 1 358.92 0.00 6556.92 o 16 2 1 1002.48 665.71 600.73 o 4 3 1 1408.42 1056.10 170.05 o 7 3 1 1855.20 5591.13 603.77 o 15 3 1 1217.86 0.00 6558.31 o 17 3 1 0.73 1676.28 530.53 o 18 3 1 471.64 0.00 6556.97 o 5 4 1 23491.09 16582.39 511.09 o 6 4 1 2965.07 9043.86 3759.53 o 7 4 1 8426.32 10819.44 326.04 o 9 4 1 27297.85 16516.73 1213.84 o 12 4 1 814.39 0.00 6557.87 o 13 4 1 166.88 5667.03 1902.07 o 15 5 1 101.32 2342.72 691.97 o 10 6 1 472.29 3693.78 749.23 o 11 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