# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_UPd0.6Sb2 _shelx_title ' UPd0.6Sb2 in P4/nmm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 313.88 _exptl_crystal_F_000 443.20 _reflns_d_resolution_high 0.7753 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' _cell_length_a 4.3459 _cell_length_b 4.3459 _cell_length_c 9.3296 _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 0 8996.45 8972.68 100.21 o 0 2 0 98519.67 96447.14 1584.58 o 2 2 0 69148.56 67491.67 544.67 o 1 3 0 4964.63 4884.02 71.37 o 3 3 0 3267.57 3168.27 111.36 o 0 4 0 40775.82 38097.56 451.65 o 2 4 0 32771.30 32261.71 362.87 o 1 5 0 2266.95 2209.74 93.71 o 0 0 1 263.57 325.59 22.07 o 0 1 1 5266.73 5434.19 48.07 o 1 1 1 7937.23 8187.58 67.07 o 0 2 1 137.73 123.00 11.65 o 1 2 1 3722.96 3724.89 35.01 o 2 2 1 78.34 126.82 13.58 o 0 3 1 2885.32 2729.50 54.54 o 1 3 1 4012.38 3995.90 47.06 o 2 3 1 2362.66 2421.39 44.92 o 3 3 1 2430.12 2590.06 76.17 o 0 4 1 38.67 74.93 20.76 o 1 4 1 1988.84 2110.37 50.00 o 2 4 1 30.44 19.82 14.06 o 3 4 1 1452.03 1504.31 53.89 o 0 5 1 1452.03 1608.40 78.02 o 1 5 1 1595.69 1699.48 58.31 o 2 5 1 1247.94 1409.49 61.29 o 0 0 2 2530.56 2784.91 58.76 o 0 1 2 3321.58 3456.45 38.33 o 1 1 2 82947.63 88829.84 459.58 o 0 2 2 1927.00 1966.91 33.64 o 1 2 2 2093.91 2066.88 25.56 o 2 2 2 1570.93 1628.91 42.09 o 0 3 2 1489.09 1519.63 44.25 o 1 3 2 41949.13 40770.07 213.75 o 2 3 2 1108.98 1106.05 32.79 o 3 3 2 26138.22 25213.16 291.94 o 0 4 2 1130.58 1170.68 58.23 o 1 4 2 851.97 904.02 37.38 o 2 4 2 969.55 1047.51 43.06 o 3 4 2 541.28 523.29 41.18 o 0 5 2 541.28 562.93 37.44 o 1 5 2 17722.59 17760.25 180.45 o 2 5 2 444.50 385.52 36.66 o 0 0 3 20801.37 22165.64 272.67 o 0 1 3 18556.64 19149.08 131.17 o 1 1 3 3642.96 3475.57 44.93 o 0 2 3 13824.55 13632.68 110.67 o 1 2 3 13039.46 12828.12 81.82 o 2 2 3 10189.89 9700.29 113.74 o 0 3 3 9924.25 9509.59 120.32 o 1 3 3 1795.77 1842.13 40.33 o 2 3 3 7883.27 7729.14 83.07 o 3 3 3 1101.38 1004.14 54.66 o 0 4 3 6151.56 5897.64 112.20 o 1 4 3 6420.01 6157.50 85.65 o 2 4 3 4943.18 4982.42 81.81 o 3 4 3 4445.74 4496.39 90.83 o 0 5 3 4445.74 4496.70 108.20 o 1 5 3 738.56 760.50 36.17 o 2 5 3 3753.26 4159.92 110.41 o 0 0 4 38324.04 40203.43 736.85 o 0 1 4 691.85 738.48 23.67 o 1 1 4 1224.84 1249.53 29.94 o 0 2 4 26717.87 26357.51 212.17 o 1 2 4 466.55 484.51 18.65 o 2 2 4 20171.82 19316.63 193.29 o 0 3 4 332.71 380.14 31.88 o 1 3 4 555.83 622.55 27.87 o 2 3 4 245.26 281.82 19.41 o 3 3 4 318.36 387.66 43.02 o 0 4 4 12892.59 12166.85 184.55 o 1 4 4 186.48 203.72 19.39 o 2 4 4 10639.71 10799.19 142.68 o 3 4 4 117.56 126.43 20.86 o 0 5 4 117.56 166.54 33.32 o 1 5 4 220.98 288.95 21.64 o 0 0 5 679.32 741.12 54.01 o 0 1 5 26292.30 26776.47 190.20 o 1 1 5 6800.82 6756.29 75.46 o 0 2 5 474.44 461.51 26.97 o 1 2 5 19596.21 19058.13 122.21 o 2 2 5 363.60 385.90 29.72 o 0 3 5 15288.10 14232.65 171.43 o 1 3 5 4049.29 3940.15 57.55 o 2 3 5 12262.27 11486.73 122.41 o 3 3 5 2642.10 2586.19 84.22 o 0 4 5 243.29 236.57 30.63 o 1 4 5 10023.00 9819.63 116.72 o 2 4 5 204.21 227.61 24.67 o 3 4 5 6964.53 7129.79 134.87 o 0 5 5 6964.53 7159.10 169.49 o 1 5 5 1831.87 1953.35 94.38 o 0 0 6 2904.51 3031.59 94.88 o 0 1 6 2049.01 2159.80 46.50 o 1 1 6 15707.15 15533.30 148.35 o 0 2 6 2018.62 1991.58 62.22 o 1 2 6 1583.63 1578.83 40.54 o 2 2 6 1468.51 1482.81 61.54 o 0 3 6 1265.28 1345.27 58.88 o 1 3 6 9868.15 9648.64 105.17 o 2 3 6 1032.38 1041.83 41.28 o 3 3 6 6778.70 6714.00 155.67 o 0 4 6 876.41 845.86 48.50 o 1 4 6 854.80 928.30 39.44 o 2 4 6 713.66 717.09 33.86 o 0 0 7 998.63 1054.68 72.53 o 0 1 7 13492.88 13379.84 136.93 o 1 1 7 372.71 371.79 27.14 o 0 2 7 818.34 747.73 42.23 o 1 2 7 10652.14 10545.51 100.27 o 2 2 7 679.07 702.68 48.27 o 0 3 7 8615.37 8329.70 132.62 o 1 3 7 208.59 213.69 19.64 o 2 3 7 7086.09 6884.28 97.18 o 3 3 7 130.85 139.47 41.12 o 0 4 7 480.61 508.53 37.41 o 1 4 7 5902.54 5955.26 92.46 o 2 4 7 409.50 354.71 39.44 o 0 0 8 18194.93 17577.79 344.84 o 0 1 8 5752.09 5713.66 96.57 o 1 1 8 232.88 256.71 24.71 o 0 2 8 14538.96 13720.88 204.81 o 1 2 8 4593.79 4508.28 67.93 o 2 2 8 11873.40 11687.58 178.97 o 0 3 8 3740.51 3545.26 98.09 o 1 3 8 149.38 194.87 20.26 o 2 3 8 3091.58 3060.42 69.55 o 0 4 8 8271.98 8436.50 162.35 o 1 4 8 2586.02 2678.19 96.16 o 0 0 9 285.02 179.58 61.33 o 0 1 9 2716.48 2746.56 74.51 o 1 1 9 562.62 607.86 45.38 o 0 2 9 215.80 213.26 27.44 o 1 2 9 2263.36 2393.17 68.77 o 2 2 9 168.95 238.34 33.52 o 0 3 9 1904.44 1955.18 80.72 o 1 3 9 409.10 452.00 26.97 o 2 3 9 1614.31 1715.89 69.76 o 0 0 10 353.98 492.16 97.44 o 0 1 10 3084.12 3159.84 93.00 o 1 1 10 15870.99 16093.09 264.65 o 0 2 10 305.65 331.15 33.18 o 1 2 10 2557.62 2416.67 69.42 o 2 2 10 263.32 260.39 40.00 o 0 3 10 2144.57 2186.41 108.84 o 0 0 11 2095.50 2139.02 201.24 o 0 1 11 435.94 484.96 41.45 o 1 1 11 240.94 292.64 34.32 o 0 2 11 1763.09 1839.21 144.40 o 1 2 11 378.29 319.49 88.60 o 0 0 12 10237.59 10795.76 546.24 o