# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_UCu0.44Sb2 _shelx_title 'UCu0.44Sb2 in P4/nmm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 297.37 _exptl_crystal_F_000 413.52 _reflns_d_resolution_high 0.8008 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 4.3289 _cell_length_b 4.3289 _cell_length_c 9.1760 _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 14134.83 14402.61 188.73 o 0 2 0 88427.63 81194.08 1397.80 o 2 2 0 64140.86 61361.51 755.79 o 1 3 0 7727.09 7458.92 89.70 o 3 3 0 5279.40 4943.49 151.02 o 0 4 0 40009.75 36678.20 533.66 o 2 4 0 33011.98 31818.03 541.96 o 1 5 0 3853.03 3810.75 148.11 o 0 0 1 5.64 30.20 9.50 o 0 1 1 5838.29 6119.75 66.38 o 1 1 1 14718.96 15273.59 139.22 o 0 2 1 2.58 25.80 8.92 o 1 2 1 4121.91 4129.22 38.27 o 2 2 1 2.61 48.77 17.25 o 0 3 1 3205.82 3102.58 51.21 o 1 3 1 7588.40 7271.15 66.46 o 2 3 1 2638.27 2504.75 40.49 o 3 3 1 4902.19 4827.25 102.23 o 0 4 1 2.66 33.22 14.36 o 1 4 1 2234.55 2267.01 40.86 o 2 4 1 2.59 24.14 10.93 o 3 4 1 1656.19 1598.63 52.99 o 0 5 1 1656.19 1921.93 85.96 o 1 5 1 3468.60 3721.61 87.00 o 2 5 1 1435.52 1524.14 66.29 o 0 0 2 3717.94 4111.86 110.97 o 0 1 2 3394.05 3567.20 41.28 o 1 1 2 64885.75 71724.42 1001.62 o 0 2 2 2651.31 2494.76 35.86 o 1 2 2 2227.73 2207.64 24.85 o 2 2 2 2105.86 2103.64 47.37 o 0 3 2 1650.90 1639.15 38.80 o 1 3 2 35024.18 34842.91 254.84 o 2 3 2 1281.21 1220.83 28.52 o 3 3 2 22998.65 22166.25 319.72 o 0 4 2 1531.64 1573.33 49.25 o 1 4 2 1026.32 1021.76 31.86 o 2 4 2 1335.42 1398.04 40.19 o 3 4 2 710.88 697.13 35.55 o 0 5 2 710.88 687.05 53.12 o 1 5 2 16382.88 16643.39 212.80 o 0 0 3 29315.24 30793.08 532.81 o 0 1 3 23622.51 24875.33 219.27 o 1 1 3 1900.79 1895.89 29.10 o 0 2 3 19790.74 20035.89 194.20 o 1 2 3 16916.00 16980.86 131.00 o 2 2 3 14947.86 14767.50 186.84 o 0 3 3 13124.73 13191.75 162.56 o 1 3 3 1057.66 1129.98 27.77 o 2 3 3 10624.69 10240.05 104.02 o 3 3 3 698.20 752.57 39.90 o 0 4 3 9644.50 9595.81 144.34 o 1 4 3 8820.95 8801.81 103.45 o 2 4 3 8035.93 7979.15 108.41 o 3 4 3 6363.57 6040.59 92.35 o 0 5 3 6363.57 6959.09 148.65 o 1 5 3 497.81 565.75 32.53 o 0 0 4 23979.23 24716.60 439.84 o 0 1 4 19.98 56.35 8.92 o 1 1 4 1221.16 1257.88 24.52 o 0 2 4 17341.41 18050.48 192.46 o 1 2 4 17.34 54.73 9.05 o 2 2 4 13468.90 13458.21 178.16 o 0 3 4 15.59 39.70 13.69 o 1 3 4 633.81 646.80 24.15 o 2 3 4 14.39 38.04 10.43 o 3 3 4 390.36 400.81 27.48 o 0 4 4 9024.46 8997.59 151.10 o 1 4 4 13.53 62.09 11.49 o 2 4 4 7606.43 7628.52 101.96 o 3 4 4 12.17 34.38 16.03 o 0 5 4 12.17 81.57 28.24 o 0 0 5 119.46 125.07 18.54 o 0 1 5 27024.16 26967.80 243.14 o 1 1 5 7187.88 7100.32 82.48 o 0 2 5 92.42 111.31 14.47 o 1 2 5 20713.50 20655.74 165.32 o 2 2 5 74.02 63.27 15.04 o 0 3 5 16603.78 16316.25 228.44 o 1 3 5 4536.50 4537.13 63.04 o 2 3 5 13678.92 13919.41 138.22 o 3 3 5 3174.82 3114.31 90.00 o 0 4 5 52.15 86.73 20.96 o 1 4 5 11484.20 11667.55 137.82 o 2 4 5 46.26 94.08 15.63 o 0 0 6 1070.53 1177.00 68.89 o 0 1 6 6483.78 6294.18 77.11 o 1 1 6 13595.09 13007.03 200.41 o 0 2 6 776.36 796.20 36.98 o 1 2 6 5114.26 5080.21 62.14 o 2 2 6 584.50 554.81 30.41 o 0 3 6 4168.03 4050.76 104.81 o 1 3 6 8891.28 8778.60 100.45 o 2 3 6 3472.05 3620.46 55.05 o 3 3 6 6320.46 6330.69 119.23 o 0 4 6 378.13 390.85 34.77 o 1 4 6 2939.47 3145.96 61.68 o 2 4 6 324.15 351.60 22.37 o 0 0 7 1648.57 1532.80 60.65 o 0 1 7 7860.40 7716.09 105.03 o 1 1 7 1546.54 1448.13 39.82 o 0 2 7 1362.49 1285.58 52.23 o 1 2 7 6411.65 6256.43 73.99 o 2 2 7 1150.31 1137.10 52.13 o 0 3 7 5349.77 5146.37 113.52 o 1 3 7 1000.47 980.06 35.46 o 2 3 7 4532.19 4646.04 70.06 o 3 3 7 723.89 804.75 49.05 o 0 4 7 847.53 908.00 54.85 o 1 4 7 3882.99 4047.95 76.38 o 0 0 8 20843.63 20927.62 501.12 o 0 1 8 7529.94 7576.33 113.78 o 1 1 8 500.62 542.52 32.89 o 0 2 8 17025.14 16650.41 255.17 o 1 2 8 6214.46 6087.14 80.52 o 2 2 8 14201.43 13761.34 210.99 o 0 3 8 5224.49 5080.43 116.24 o 1 3 8 396.85 408.19 22.91 o 2 3 8 4455.19 4671.37 81.46 o 0 0 9 75.44 130.01 35.78 o 0 1 9 580.17 612.68 42.82 o 1 1 9 3392.31 3466.82 84.67 o 0 2 9 67.19 78.19 19.70 o 1 2 9 505.15 546.73 29.09 o 2 2 9 61.75 57.65 22.75 o 0 3 9 440.33 461.70 42.22 o 1 3 9 2474.16 2590.46 60.56 o 0 0 10 907.87 856.39 112.26 o 0 1 10 1812.12 1940.86 81.03 o 1 1 10 14595.53 14430.55 253.74 o 0 2 10 786.40 728.66 57.17 o 1 2 10 1553.36 1473.36 54.83 o 0 1 11 287.57 313.00 46.92 o 1 1 11 1254.50 1211.31 106.83 o