# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' U~1-x~Pt~2~Al~7-6x~ (x = 0.33(1)) in P6(3)/mmc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 384.33 _exptl_crystal_F_000 565.28 _reflns_d_resolution_high 0.7555 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' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -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' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.2929 _cell_length_b 4.2929 _cell_length_c 16.2762 _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 30994.10 32684.49 392.55 o -1 2 0 147713.06 145401.94 1391.24 o 0 2 0 14723.20 15053.29 256.20 o -1 3 0 14421.60 13942.09 225.12 o 0 3 0 76253.80 76482.25 879.86 o -2 4 0 63962.73 64357.71 874.66 o -1 4 0 8023.71 7955.88 197.39 o 0 4 0 6227.75 5902.53 272.42 o -2 5 0 5900.85 6094.67 235.24 o -1 5 0 31408.06 32014.28 525.97 o 0 1 1 4015.62 4256.11 104.47 o 0 2 1 2275.62 2365.35 85.07 o -1 3 1 1182.60 1172.83 48.43 o 0 3 1 89.66 87.17 40.46 o -1 4 1 1247.49 1263.53 62.14 o 0 4 1 858.58 809.54 86.31 o -2 5 1 1120.13 1134.92 83.69 o -1 5 1 7.67 -21.58 59.24 o 0 0 2 2013.02 2262.35 115.62 o 0 1 2 67.12 75.02 19.11 o -1 2 2 105.35 146.70 27.61 o 0 2 2 234.66 252.11 32.45 o -1 3 2 17.48 32.62 25.68 o 0 3 2 31.83 74.66 41.65 o -2 4 2 169.73 207.38 62.41 o -1 4 2 8.49 39.73 37.76 o 0 4 2 15.13 -32.81 60.97 o -2 5 2 10.46 155.11 65.66 o -1 5 2 35.85 12.63 63.02 o 0 1 3 64437.15 66806.28 454.60 o 0 2 3 45402.17 44410.81 356.81 o -1 3 3 36129.05 35361.53 246.66 o 0 3 3 85.64 190.94 55.36 o -1 4 3 20057.53 19627.15 215.41 o 0 4 3 16990.62 15995.11 287.91 o -2 5 3 12506.76 12703.97 331.83 o -1 5 3 7.37 15.29 64.66 o 0 0 4 24489.49 26069.97 898.87 o 0 1 4 545.88 586.83 39.64 o -1 2 4 22562.62 22839.24 210.44 o 0 2 4 1687.41 1608.04 59.21 o -1 3 4 456.74 466.22 37.07 o 0 3 4 13394.73 13132.32 219.55 o -2 4 4 8685.73 8883.85 299.18 o -1 4 4 518.55 506.35 53.25 o 0 4 4 534.29 583.90 77.47 o -2 5 4 287.48 260.21 63.42 o -1 5 4 5336.05 5743.89 203.31 o 0 1 5 26145.87 26487.77 246.45 o 0 2 5 19080.15 18791.54 194.01 o -1 3 5 15745.67 15782.27 156.53 o 0 3 5 78.20 57.57 45.69 o -1 4 5 8144.18 7957.29 164.65 o 0 4 5 6933.62 6773.52 230.54 o -2 5 5 4715.27 4929.44 164.14 o -1 5 5 6.82 50.71 77.66 o 0 0 6 62892.02 63505.59 1100.28 o 0 1 6 17613.67 17710.43 189.40 o -1 2 6 34214.98 34799.21 300.39 o 0 2 6 8484.46 8612.35 152.22 o -1 3 6 8887.14 9127.47 140.50 o 0 3 6 18833.11 18163.26 261.94 o -2 4 6 17250.73 17291.30 375.24 o -1 4 6 4861.38 4953.73 140.07 o 0 4 6 3702.93 3515.51 184.43 o -2 5 6 3556.87 3755.84 141.39 o -1 5 6 8678.29 8596.10 345.61 o 0 1 7 25220.39 24813.52 245.40 o 0 2 7 17258.34 16334.22 210.45 o -1 3 7 11768.35 11463.26 163.65 o 0 3 7 68.38 118.21 51.23 o -1 4 7 8618.03 8604.00 179.74 o 0 4 7 6598.71 6661.36 271.52 o -2 5 7 6326.67 6281.34 180.87 o -1 5 7 6.07 47.66 165.58 o 0 0 8 74132.12 72749.80 1280.07 o 0 1 8 7396.03 7028.42 120.54 o -1 2 8 44171.01 42255.96 469.29 o 0 2 8 3260.35 3459.81 114.79 o -1 3 8 4103.57 4151.51 105.50 o 0 3 8 25274.87 23924.79 363.18 o -2 4 8 22629.46 22977.69 403.17 o -1 4 8 2384.40 2711.36 106.94 o 0 4 8 1874.40 1792.62 157.47 o -2 5 8 1957.86 1995.74 125.79 o 0 1 9 8513.60 8605.07 135.55 o 0 2 9 6871.64 6986.93 177.65 o -1 3 9 6130.97 6172.70 130.70 o 0 3 9 57.36 73.20 66.20 o -1 4 9 3108.53 3280.26 148.91 o 0 4 9 2743.56 3042.89 196.24 o -2 5 9 1758.38 1892.12 266.35 o 0 0 10 1721.30 1842.67 152.17 o 0 1 10 2234.01 2369.21 92.63 o -1 2 10 3014.90 3094.16 115.92 o 0 2 10 3263.26 3111.09 132.66 o -1 3 10 1469.01 1502.84 71.73 o 0 3 10 2327.24 2529.98 144.04 o -2 4 10 1394.95 1465.18 124.47 o -1 4 10 1197.61 1226.54 93.94 o 0 4 10 1082.84 802.20 127.76 o -2 5 10 675.06 816.70 371.03 o 0 1 11 44179.43 44058.66 464.95 o 0 2 11 35180.63 34412.49 438.69 o -1 3 11 29536.86 29000.52 300.05 o 0 3 11 46.27 233.79 77.74 o -1 4 11 17893.90 18489.72 296.66 o 0 4 11 15269.55 14771.19 709.71 o 0 0 12 868.86 920.31 176.74 o 0 1 12 86.33 153.13 54.01 o -1 2 12 1713.57 2050.93 165.77 o 0 2 12 39.60 65.24 57.24 o -1 3 12 25.92 35.33 51.67 o 0 3 12 1156.81 1228.65 115.18 o -2 4 12 543.15 487.32 118.88 o -1 4 12 0.14 59.83 71.84 o 0 4 12 1.62 -219.22 219.22 o 0 1 13 1249.37 1200.71 98.31 o 0 2 13 809.12 748.60 83.65 o -1 3 13 441.12 467.84 67.39 o 0 3 13 36.01 57.29 81.91 o -1 4 13 503.18 526.07 95.11 o 0 0 14 54216.38 54528.39 2209.78 o 0 1 14 18205.73 17923.54 326.39 o -1 2 14 37389.04 37191.33 531.03 o 0 2 14 11558.99 11217.04 404.27 o -1 3 14 11146.94 11448.33 229.80 o 0 3 14 24102.31 24759.14 435.98 o -2 4 14 21620.85 20977.22 3052.54 o -1 4 14 6900.97 7266.52 375.66 o 0 1 15 1824.68 2000.18 169.94 o 0 2 15 1340.46 1457.83 121.36 o -1 3 15 901.75 792.52 85.54 o 0 3 15 27.12 -55.34 93.77 o 0 0 16 4401.57 5137.19 685.93 o 0 1 16 285.92 318.66 104.26 o -1 2 16 2231.06 2334.87 178.85 o 0 2 16 38.01 83.10 91.70 o -1 3 16 169.58 268.60 78.19 o 0 3 16 1315.14 1208.49 152.69 o 0 1 17 13821.53 13144.56 514.80 o 0 2 17 11817.34 12276.79 454.09 o -1 3 17 10464.35 10034.49 321.21 o 0 3 17 19.86 342.50 304.31 o 0 0 18 4333.59 3994.91 643.16 o 0 1 18 2996.27 2882.59 225.72 o -1 2 18 4934.18 4886.60 265.89 o 0 2 18 3362.13 3300.11 247.73 o -1 3 18 2071.10 2419.80 303.65 o 0 1 19 7751.74 8000.83 420.32 o 0 2 19 6627.03 6562.12 422.59 o 0 0 20 10571.15 11834.88 1128.85 o 0 1 20 2846.77 3370.70 273.50 o -1 2 20 7226.20 5896.95 792.43 o