# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Sm5(SiO4)3O P6(3)/m LSF final refinement' _shelx_refln_list_code 4 _shelx_F_calc_maximum 524.64 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.6602 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 9.4959 _cell_length_b 9.4959 _cell_length_c 7.0361 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 9.11 110.72 14.75 o -1 2 0 7659.67 7138.65 190.86 o 0 2 0 36087.99 38648.93 1146.06 o -2 3 0 31190.17 35405.21 828.03 o -1 3 0 50783.61 57880.26 1693.18 o 0 3 0 86743.92 95019.30 1971.09 o -3 4 0 8532.77 11121.05 157.10 o -2 4 0 6908.51 6491.26 156.19 o -1 4 0 9269.08 9299.12 146.71 o 0 4 0 24735.41 27207.62 600.33 o -4 5 0 110725.67 113276.12 1303.85 o -3 5 0 20216.31 21377.74 230.88 o -2 5 0 19163.12 19220.43 376.39 o -1 5 0 70565.59 74550.51 779.74 o 0 5 0 7021.18 8057.06 166.97 o -5 6 0 3981.24 3835.77 92.02 o -4 6 0 30805.93 31858.68 588.92 o -3 6 0 3027.48 2631.21 80.41 o -2 6 0 20696.63 20665.91 390.45 o -1 6 0 14853.58 15228.68 296.17 o 0 6 0 8478.11 7913.52 170.68 o -6 7 0 28989.81 28526.43 535.69 o -5 7 0 4762.77 4538.09 113.25 o -4 7 0 5016.43 4996.05 128.29 o -3 7 0 5667.46 5735.85 153.17 o -2 7 0 15821.92 15324.65 301.24 o -1 7 0 31514.04 32786.80 610.61 o 0 7 0 7328.34 7567.26 181.63 o -7 8 0 37804.31 37372.86 793.65 o -6 8 0 16374.17 16497.00 327.34 o -5 8 0 25.62 99.93 50.78 o -4 8 0 83249.63 81478.79 1577.53 o -3 8 0 3745.52 4116.79 113.19 o -2 8 0 10236.00 11367.39 251.37 o -1 8 0 7113.30 7207.32 176.64 o 0 8 0 15014.27 15994.26 346.04 o -8 9 0 6391.98 6293.49 180.26 o -7 9 0 7683.88 7626.31 204.35 o -6 9 0 1698.29 1687.77 95.68 o -5 9 0 584.79 689.37 63.33 o -4 9 0 9825.82 10548.29 282.06 o -3 9 0 12179.80 12405.74 324.96 o -2 9 0 17553.95 17364.85 436.02 o -1 9 0 42.09 113.75 126.13 o 0 9 0 49126.29 46315.27 1178.11 o -9 10 0 571.51 645.02 100.15 o -8 10 0 7337.93 7450.29 207.06 o -7 10 0 14596.96 13877.91 363.18 o -6 10 0 11900.92 11356.89 336.80 o -5 10 0 19030.57 18054.88 494.38 o -4 10 0 1666.14 1921.08 138.97 o -3 10 0 20223.61 21250.57 526.88 o -2 10 0 3415.39 3339.20 141.25 o -1 10 0 3604.02 3592.14 165.02 o 0 10 0 3109.03 3396.77 166.01 o -10 11 0 3089.20 3307.78 165.76 o -9 11 0 13511.63 13535.05 454.81 o -8 11 0 2298.12 2388.51 149.23 o -7 11 0 6798.69 6952.73 269.68 o -6 11 0 13678.79 12675.57 424.94 o -5 11 0 10037.90 9365.65 414.67 o -4 11 0 4265.11 4700.88 188.63 o -3 11 0 3097.10 3484.09 155.29 o -2 11 0 5365.11 5936.02 238.80 o -1 11 0 121.48 78.25 101.56 o 0 11 0 5251.71 5115.85 215.71 o -11 12 0 546.14 817.09 237.04 o -10 12 0 11678.06 11454.16 480.78 o -9 12 0 6085.23 6613.44 403.39 o -8 12 0 2811.42 2828.58 170.96 o -7 12 0 2.67 -62.60 99.71 o -6 12 0 927.08 1386.32 241.60 o -5 12 0 7001.71 7196.38 291.07 o -4 12 0 2854.32 2793.28 211.76 o -3 12 0 30096.80 30530.91 1088.82 o -2 12 0 3392.88 3852.27 209.98 o -1 12 0 3959.60 4439.97 210.04 o 0 12 0 21671.80 21710.46 700.75 o -11 13 0 2357.79 2856.25 653.92 o -10 13 0 3033.54 3042.04 275.61 o -9 13 0 1839.95 1801.68 219.62 o -8 13 0 37232.26 33792.16 1971.61 o -7 13 0 496.89 317.93 192.83 o -6 13 0 8112.72 7792.02 319.24 o -5 13 0 19638.62 20227.80 1167.62 o -4 13 0 12222.83 11428.57 725.74 o -3 13 0 17.40 319.64 177.04 o -2 13 0 1157.48 1591.02 215.85 o -9 14 0 1.33 152.93 298.32 o -8 14 0 292.10 435.75 169.75 o -7 14 0 295.14 614.08 149.36 o -6 14 0 9038.10 8140.13 401.39 o -5 14 0 379.97 631.15 212.02 o 0 1 1 31.61 74.96 15.96 o -1 2 1 15366.58 16963.88 246.36 o 0 2 1 66.56 49.05 25.20 o -2 3 1 44800.51 47646.33 780.70 o -1 3 1 70443.55 78928.55 1236.76 o 0 3 1 185.73 339.32 28.24 o -3 4 1 5.60 19.28 24.75 o -2 4 1 7852.01 8464.40 117.86 o -1 4 1 3564.83 4265.47 75.80 o 0 4 1 37.35 74.71 25.02 o -4 5 1 454.77 544.73 27.76 o -3 5 1 22329.25 23955.45 322.67 o -2 5 1 31469.88 32143.86 519.98 o -1 5 1 2451.27 2662.89 51.90 o 0 5 1 247.70 347.85 30.50 o -5 6 1 8563.92 8864.45 130.52 o -4 6 1 649.11 717.57 34.71 o -3 6 1 42483.85 42931.00 572.12 o -2 6 1 3021.25 3299.49 63.04 o -1 6 1 16498.94 17487.21 245.49 o 0 6 1 1643.82 1835.54 50.07 o -6 7 1 15883.22 15820.86 227.74 o -5 7 1 22250.00 21866.63 303.41 o -4 7 1 63.03 134.59 33.30 o -3 7 1 12760.66 13348.22 238.59 o -2 7 1 14671.84 15633.24 227.96 o -1 7 1 26711.41 27555.35 379.84 o 0 7 1 1820.04 1945.98 54.47 o -7 8 1 1867.77 2018.23 57.98 o -6 8 1 11528.75 11622.75 188.64 o -5 8 1 3870.29 4026.80 88.31 o -4 8 1 1127.35 1124.51 45.92 o -3 8 1 971.42 1097.56 52.64 o -2 8 1 4231.32 4532.59 92.34 o -1 8 1 3765.42 4136.74 88.90 o 0 8 1 286.70 308.32 46.19 o -8 9 1 6.88 38.45 47.19 o -7 9 1 1575.97 1632.75 65.21 o -6 9 1 6315.88 6173.32 121.06 o -5 9 1 1661.50 1796.33 66.10 o -4 9 1 636.61 765.53 50.52 o -3 9 1 7155.36 7176.67 130.76 o -2 9 1 9579.92 9890.30 175.84 o -1 9 1 698.36 908.47 56.47 o 0 9 1 640.11 771.12 66.59 o -9 10 1 679.02 884.50 67.36 o -8 10 1 2974.34 3110.38 103.22 o -7 10 1 17578.36 16924.72 300.76 o -6 10 1 11193.75 10630.31 214.10 o -5 10 1 2813.82 2874.62 86.46 o -4 10 1 6.83 95.63 53.11 o -3 10 1 17934.98 17773.27 333.47 o -2 10 1 12287.44 12519.62 251.34 o -1 10 1 1309.84 1402.35 75.76 o 0 10 1 2113.36 2237.01 101.40 o -10 11 1 5455.02 5565.67 173.30 o -9 11 1 13597.77 13290.91 295.91 o -8 11 1 813.54 1138.96 76.69 o -7 11 1 4415.31 4425.63 137.66 o -6 11 1 6930.53 6882.02 179.43 o -5 11 1 17466.38 16772.90 354.97 o -4 11 1 1257.15 1351.21 77.62 o -3 11 1 1827.50 1912.01 94.68 o -2 11 1 927.32 1107.47 84.36 o -1 11 1 22868.04 22737.75 472.42 o 0 11 1 1526.04 1652.48 109.76 o -11 12 1 554.80 696.08 104.34 o -10 12 1 10416.01 10005.38 295.36 o -9 12 1 5532.15 5477.41 194.50 o -8 12 1 673.82 696.43 91.45 o -7 12 1 1423.24 1458.81 118.79 o -6 12 1 6205.74 6065.71 183.24 o -5 12 1 2171.86 2337.28 189.65 o -4 12 1 92.70 142.38 80.25 o -3 12 1 76.91 290.23 94.98 o -2 12 1 2115.23 2129.02 123.42 o -1 12 1 2908.63 3159.51 152.41 o 0 12 1 6.36 67.09 111.61 o -11 13 1 228.61 93.98 151.23 o -10 13 1 569.20 737.77 165.12 o -9 13 1 229.45 285.71 115.50 o -8 13 1 47.73 110.18 98.53 o -7 13 1 603.56 708.79 102.55 o -6 13 1 1692.65 1995.58 127.25 o -5 13 1 344.23 355.86 102.50 o -4 13 1 77.81 276.55 118.24 o -3 13 1 564.64 558.69 126.94 o -2 13 1 2216.32 2460.23 156.68 o -9 14 1 1475.40 1983.88 197.32 o -8 14 1 71.50 242.54 113.99 o -7 14 1 8716.59 8428.29 285.43 o -6 14 1 4053.64 4308.75 186.62 o -5 14 1 13.11 258.43 150.90 o 0 0 2 44451.17 54367.25 598.52 o 0 1 2 41023.18 40869.63 639.62 o -1 2 2 78302.20 77565.27 913.35 o 0 2 2 4052.08 4021.39 72.18 o -2 3 2 661.03 1109.87 38.49 o -1 3 2 228.06 259.31 29.28 o 0 3 2 16930.93 16804.32 306.05 o -3 4 2 32250.09 31995.80 458.53 o -2 4 2 89703.26 93403.79 1350.18 o -1 4 2 16966.28 17143.17 328.36 o 0 4 2 104269.34 105995.66 1267.21 o -4 5 2 38.24 197.07 37.18 o -3 5 2 1852.33 1631.23 45.72 o -2 5 2 3486.46 3428.67 65.70 o -1 5 2 4677.97 4114.50 90.03 o 0 5 2 68493.63 67199.31 988.00 o -5 6 2 8254.72 7877.39 167.13 o -4 6 2 5.59 29.08 32.24 o -3 6 2 51491.16 48900.02 670.98 o -2 6 2 813.60 1011.34 42.49 o -1 6 2 16.47 51.90 34.06 o 0 6 2 28948.31 27341.65 435.64 o -6 7 2 2286.94 2296.44 77.31 o -5 7 2 60663.36 57459.89 847.92 o -4 7 2 5933.36 5558.89 107.38 o -3 7 2 4322.42 4044.13 85.15 o -2 7 2 33665.85 33316.54 613.00 o -1 7 2 1148.49 1436.22 53.63 o 0 7 2 3614.05 3802.88 94.68 o -7 8 2 1443.49 1478.29 64.97 o -6 8 2 656.80 724.55 46.94 o -5 8 2 14435.23 13504.69 231.29 o -4 8 2 2396.20 2530.50 72.40 o -3 8 2 36726.39 34723.29 568.82 o -2 8 2 1536.15 1591.79 54.02 o -1 8 2 21729.02 21148.21 362.95 o 0 8 2 48711.49 45602.07 775.09 o -8 9 2 37801.59 35922.51 593.13 o -7 9 2 1179.92 1132.24 57.72 o -6 9 2 29134.50 26619.49 461.14 o -5 9 2 22001.96 21030.27 371.81 o -4 9 2 39374.19 36063.62 596.71 o -3 9 2 12056.39 11494.24 198.07 o -2 9 2 155.65 248.39 45.62 o -1 9 2 6675.88 6661.90 151.89 o 0 9 2 65.33 200.41 56.62 o -9 10 2 6549.43 6337.80 167.70 o -8 10 2 12817.49 12771.37 263.39 o -7 10 2 432.09 376.66 52.65 o -6 10 2 43.89 85.32 46.59 o -5 10 2 8021.33 7522.73 157.58 o -4 10 2 1531.35 1573.08 62.05 o -3 10 2 771.83 878.82 62.46 o -2 10 2 18578.91 18517.05 362.74 o -1 10 2 630.71 763.66 69.59 o 0 10 2 1629.08 1839.89 96.74 o -10 11 2 10653.93 10554.46 272.31 o -9 11 2 1113.37 1013.79 80.42 o -8 11 2 337.86 262.86 65.90 o -7 11 2 10188.39 10092.95 221.10 o -6 11 2 238.84 220.37 57.44 o -5 11 2 209.25 170.34 58.80 o -4 11 2 12707.75 12330.06 278.27 o -3 11 2 1878.93 2057.67 101.08 o -2 11 2 333.94 484.52 77.55 o -1 11 2 26397.52 25646.71 596.04 o 0 11 2 0.43 194.17 129.42 o -11 12 2 1710.31 1762.28 122.70 o -10 12 2 571.55 555.19 89.04 o -9 12 2 7253.34 7676.75 201.91 o -8 12 2 17820.54 17758.34 405.10 o -7 12 2 8712.65 8008.37 235.14 o -6 12 2 17499.09 16814.24 362.95 o -5 12 2 124.25 304.29 75.68 o -4 12 2 18067.82 17137.32 394.58 o -3 12 2 1.61 127.72 79.69 o -2 12 2 533.31 690.82 107.26 o -1 12 2 140.77 276.48 125.73 o 0 12 2 38.62 155.96 116.18 o -11 13 2 5766.42 6236.44 233.19 o -10 13 2 394.67 536.62 124.80 o -9 13 2 14269.32 13638.98 360.40 o -8 13 2 2412.38 2348.48 131.91 o -7 13 2 7033.05 7416.59 348.52 o -6 13 2 288.78 396.97 133.38 o -5 13 2 19.90 254.17 107.80 o -4 13 2 27270.37 25694.13 828.23 o -3 13 2 4231.52 4641.12 185.21 o -2 13 2 8144.40 8463.01 308.98 o -8 14 2 1762.83 2055.85 185.94 o -7 14 2 16300.46 15770.46 542.54 o -6 14 2 449.51 824.04 179.39 o 0 1 3 296.71 367.95 78.60 o -1 2 3 25366.64 25796.63 256.66 o 0 2 3 2670.34 2869.31 52.67 o -2 3 3 36177.06 35864.50 585.95 o -1 3 3 63006.04 67718.21 1011.29 o 0 3 3 71.37 130.47 27.11 o -3 4 3 4.85 63.95 32.72 o -2 4 3 3982.68 4019.65 73.09 o -1 4 3 12.97 6.48 29.48 o 0 4 3 40.84 26.95 29.64 o -4 5 3 1463.01 1466.69 50.81 o -3 5 3 12084.93 11474.06 169.76 o -2 5 3 28267.68 29091.62 410.46 o -1 5 3 3527.89 3676.43 82.29 o 0 5 3 501.52 568.97 42.36 o -5 6 3 4308.37 4434.81 99.49 o -4 6 3 2124.67 2098.89 65.42 o -3 6 3 24323.37 23515.95 389.47 o -2 6 3 2906.12 3013.43 73.26 o -1 6 3 15244.17 15054.72 250.97 o 0 6 3 1085.39 1165.06 55.93 o -6 7 3 14701.25 14293.67 264.88 o -5 7 3 19758.09 19213.52 304.14 o -4 7 3 68.75 90.45 41.59 o -3 7 3 12302.88 12300.50 220.98 o -2 7 3 12764.07 12509.37 237.46 o -1 7 3 19056.27 18805.91 310.97 o 0 7 3 212.91 184.97 48.20 o -7 8 3 985.24 1012.02 61.97 o -6 8 3 9109.28 9017.72 174.67 o -5 8 3 3096.99 2931.44 82.77 o -4 8 3 5.49 27.88 43.81 o -3 8 3 618.76 694.40 55.21 o -2 8 3 6698.21 6415.75 135.57 o -1 8 3 2723.33 2794.97 80.99 o 0 8 3 154.26 15.74 50.95 o -8 9 3 408.23 400.92 55.55 o -7 9 3 2303.88 2459.57 83.64 o -6 9 3 3278.48 3245.59 93.28 o -5 9 3 1223.19 1194.34 60.39 o -4 9 3 331.90 428.33 50.31 o -3 9 3 3941.28 3997.44 102.50 o -2 9 3 6959.45 6771.24 144.94 o -1 9 3 650.37 725.48 63.14 o 0 9 3 514.40 611.42 63.04 o -9 10 3 1215.39 1340.51 79.64 o -8 10 3 3057.46 2924.73 95.62 o -7 10 3 13697.21 13358.66 260.41 o -6 10 3 7251.89 6909.50 154.40 o -5 10 3 2390.23 2518.47 83.04 o -4 10 3 2.18 138.90 50.10 o -3 10 3 17538.62 16490.94 298.50 o -2 10 3 12634.33 11619.72 234.32 o -1 10 3 1501.75 1553.12 86.98 o 0 10 3 1385.08 1579.55 97.15 o -10 11 3 6575.34 6638.43 185.48 o -9 11 3 12249.70 11658.03 255.08 o -8 11 3 645.42 675.83 70.08 o -7 11 3 4345.39 4479.62 122.82 o -6 11 3 4281.10 4220.50 117.52 o -5 11 3 16097.71 15048.10 289.13 o -4 11 3 1031.15 1058.49 65.86 o -3 11 3 3179.41 3071.06 107.49 o -2 11 3 1195.03 1176.52 79.55 o -1 11 3 23810.13 21801.68 519.01 o 0 11 3 1120.01 1223.79 107.38 o -11 12 3 444.42 479.56 129.42 o -10 12 3 7719.40 7984.05 213.38 o -9 12 3 4390.70 4150.32 144.68 o -8 12 3 508.19 622.54 75.52 o -7 12 3 597.82 678.50 85.63 o -6 12 3 5230.27 5122.48 163.69 o -5 12 3 3320.30 3215.37 123.60 o -4 12 3 116.19 181.70 81.00 o -3 12 3 82.46 249.72 82.67 o -2 12 3 2550.88 2722.77 136.95 o -1 12 3 2741.99 2586.42 153.98 o -10 13 3 851.26 1187.56 121.08 o -9 13 3 11.75 134.08 89.24 o -8 13 3 0.37 233.26 105.37 o -7 13 3 666.92 631.06 138.69 o -6 13 3 996.99 1265.31 149.59 o -5 13 3 240.73 378.07 97.75 o -4 13 3 32.05 227.33 92.69 o -3 13 3 434.85 403.88 112.97 o 0 0 4 275247.06 249166.53 2476.00 o 0 1 4 1.62 13.90 111.93 o -1 2 4 7405.99 6441.49 98.26 o 0 2 4 16408.10 15370.57 136.42 o -2 3 4 25677.40 25086.23 168.20 o -1 3 4 26467.86 25243.56 277.83 o 0 3 4 44430.74 41998.99 463.26 o -3 4 4 287.66 390.35 37.49 o -2 4 4 2916.19 2637.45 71.93 o -1 4 4 2667.31 2524.02 61.91 o 0 4 4 16254.65 15944.12 195.60 o -4 5 4 74422.75 72476.91 939.39 o -3 5 4 11525.26 11182.78 143.97 o -2 5 4 9899.05 9280.59 149.45 o -1 5 4 45245.64 43214.34 595.63 o 0 5 4 7605.29 8148.85 170.70 o -5 6 4 2501.65 2608.18 75.32 o -4 6 4 17863.28 16651.47 300.30 o -3 6 4 2841.25 2489.25 72.11 o -2 6 4 20059.07 19433.44 329.19 o -1 6 4 13875.99 13202.74 234.35 o 0 6 4 7021.61 6588.38 135.59 o -6 7 4 23270.36 21832.46 389.30 o -5 7 4 1020.36 961.16 56.58 o -4 7 4 3165.60 3174.07 84.37 o -3 7 4 3920.27 3835.57 93.46 o -2 7 4 6476.05 6258.40 146.66 o -1 7 4 22256.24 21532.86 366.93 o 0 7 4 3936.33 3961.25 101.14 o -7 8 4 28669.59 27251.25 506.79 o -6 8 4 15998.17 15152.20 317.61 o -5 8 4 20.07 -45.75 45.75 o -4 8 4 67376.33 63970.64 1035.59 o -3 8 4 3189.45 3050.02 97.80 o -2 8 4 6240.77 5949.31 131.94 o -1 8 4 5771.67 5541.41 131.20 o 0 8 4 10740.93 10503.78 216.32 o -8 9 4 6276.35 6113.54 159.04 o -7 9 4 4936.89 4952.73 120.91 o -6 9 4 1682.16 1790.76 74.42 o -5 9 4 878.50 843.87 59.27 o -4 9 4 6750.06 6310.20 156.89 o -3 9 4 9948.77 9700.50 192.87 o -2 9 4 12507.13 11605.18 222.28 o -1 9 4 111.94 216.15 68.79 o 0 9 4 35412.68 33916.91 658.85 o -9 10 4 174.95 249.68 60.40 o -8 10 4 5173.11 5389.25 140.44 o -7 10 4 11304.24 11369.09 232.87 o -6 10 4 8119.37 8118.31 178.27 o -5 10 4 11665.78 10821.41 246.76 o -4 10 4 2388.27 2348.88 88.19 o -3 10 4 14074.71 12896.14 246.36 o -2 10 4 2299.93 2324.55 95.55 o -1 10 4 3583.65 3593.08 124.36 o 0 10 4 2083.97 2122.79 109.29 o -10 11 4 2583.64 2828.60 116.46 o -9 11 4 11405.76 11419.23 242.69 o -8 11 4 3213.08 3214.43 108.08 o -7 11 4 5199.57 5212.31 137.91 o -6 11 4 10113.19 9834.77 235.69 o -5 11 4 9273.27 8903.41 203.00 o -4 11 4 3349.63 3423.32 103.55 o -3 11 4 1818.02 1784.32 86.94 o -2 11 4 3967.40 4073.54 136.98 o -1 11 4 23.06 101.75 84.05 o 0 11 4 4397.10 4186.52 156.31 o -11 12 4 572.10 677.80 218.74 o -10 12 4 8771.74 9696.47 261.36 o -9 12 4 4118.53 4803.71 193.94 o -8 12 4 2294.51 2288.24 110.90 o -7 12 4 68.49 175.28 77.10 o -6 12 4 784.72 1011.38 81.03 o -5 12 4 4582.75 4876.24 134.79 o -4 12 4 2563.36 2553.68 116.57 o -3 12 4 21909.57 21041.51 508.91 o -2 12 4 2404.30 2629.88 153.32 o -1 12 4 3108.23 3833.41 326.61 o -9 13 4 1876.54 2164.57 358.39 o -8 13 4 31475.62 29709.28 1065.49 o -7 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