# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_baagbi _shelx_title ' BaAgBi in P6(3)/mmc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 286.63 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7112 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 4.9423 _cell_length_b 4.9423 _cell_length_c 9.1251 _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 0 301.41 267.54 55.10 o -1 2 0 82158.25 74540.53 981.92 o 0 2 0 263.00 -16.42 175.64 o -1 3 0 234.77 116.63 207.41 o 0 3 0 48302.09 43632.83 778.03 o -2 4 0 39428.36 39289.37 763.59 o -1 4 0 183.16 89.11 273.60 o 0 4 0 166.61 -227.25 306.64 o -2 5 0 155.18 175.99 297.33 o -1 5 0 23960.96 22465.01 659.98 o 0 5 0 141.11 295.25 380.24 o -3 6 0 18147.30 18242.86 672.52 o -2 6 0 136.15 -383.51 383.51 o -1 6 0 131.64 -173.51 412.46 o 0 6 0 12522.77 12249.28 703.42 o 0 1 1 3046.41 3546.15 173.64 o 0 2 1 2579.79 2668.23 216.08 o -1 3 1 2316.41 2521.83 238.85 o 0 3 1 0.00 257.72 148.19 o -1 4 1 1880.14 1829.79 174.55 o 0 4 1 1700.60 1332.16 169.15 o -2 5 1 1544.21 1339.31 164.89 o -1 5 1 0.00 349.23 330.25 o 0 5 1 1287.13 1075.82 198.01 o -2 6 1 1180.65 551.73 402.02 o -1 6 1 1085.91 923.59 214.29 o 0 6 1 0.00 -476.66 482.67 o 0 0 2 16908.51 16934.17 291.50 o 0 1 2 39583.88 43779.95 643.39 o -1 2 2 12062.51 11751.61 297.31 o 0 2 2 28243.94 28411.77 543.80 o -1 3 2 21826.80 21889.18 503.00 o 0 3 2 7697.96 7353.59 383.07 o -2 4 2 6423.09 6397.85 361.56 o -1 4 2 14536.06 13254.38 487.02 o 0 4 2 12227.98 11884.07 497.55 o -2 5 2 10419.77 9608.43 481.08 o -1 5 2 4190.15 3885.72 294.21 o 0 5 2 7781.54 7230.34 534.17 o -3 6 2 3351.17 3473.16 308.18 o -2 6 2 6797.15 6304.53 517.52 o -1 6 2 5970.87 6373.96 530.38 o 0 1 3 2688.22 2625.27 211.81 o 0 2 3 2386.19 2850.17 267.35 o -1 3 3 2145.46 2307.82 213.11 o 0 3 3 0.00 -313.72 313.72 o -1 4 3 1742.48 1564.54 170.85 o 0 4 3 1578.80 1672.36 182.77 o -2 5 3 1436.15 1579.76 181.55 o -1 5 3 0.00 552.46 345.95 o 0 5 3 1200.77 1271.52 208.08 o -2 6 3 1102.88 1426.51 208.01 o -1 6 3 1015.60 669.03 458.07 o 0 0 4 75039.29 80557.20 1082.95 o 0 1 4 137.79 171.27 196.69 o 0 2 4 129.41 433.61 258.96 o -1 3 4 117.68 470.86 314.00 o 0 3 4 36909.61 41149.64 847.82 o -2 4 4 30899.92 32282.07 760.19 o -1 4 4 101.20 -108.20 340.73 o 0 4 4 97.04 317.09 354.79 o -2 5 4 94.51 392.22 344.27 o -1 5 4 19606.71 19249.02 698.00 o 0 5 4 91.51 -28.96 436.06 o -3 6 4 15087.63 15662.92 705.48 o -2 6 4 90.16 -6.56 423.08 o -1 6 4 88.59 131.14 454.63 o 0 1 5 2276.30 2372.91 184.27 o 0 2 5 2042.12 2195.71 182.55 o -1 3 5 1835.24 1816.05 185.96 o 0 3 5 0.00 512.99 328.61 o -1 4 5 1499.20 2083.13 191.36 o 0 4 5 1363.44 1768.84 190.69 o -2 5 5 1244.51 1470.22 207.58 o -1 5 5 0.00 -33.74 396.63 o 0 5 5 1046.61 412.95 455.94 o -2 6 5 963.67 433.51 511.26 o 0 0 6 6505.47 6451.20 343.67 o 0 1 6 19590.64 18280.95 512.47 o -1 2 6 5359.46 4718.06 368.18 o 0 2 6 15942.83 15158.23 517.10 o -1 3 6 13265.40 13593.08 533.90 o 0 3 6 3895.01 3953.21 301.10 o -2 4 6 3413.05 4040.29 312.73 o -1 4 6 9584.07 11696.98 548.70 o 0 4 6 8269.32 10089.64 554.26 o -2 5 6 7188.52 8317.65 550.91 o -1 5 6 2456.79 3039.96 271.35 o 0 5 6 5530.13 5756.36 561.44 o -3 6 6 2035.15 1974.86 262.34 o -2 6 6 4885.77 4786.46 414.64 o 0 1 7 1791.37 1938.55 167.96 o 0 2 7 1610.87 1182.29 174.90 o -1 3 7 1455.23 1415.01 184.22 o 0 3 7 0.00 151.19 377.64 o -1 4 7 1202.94 740.54 214.42 o 0 4 7 1099.68 1384.07 214.47 o -2 5 7 1008.38 1199.61 236.31 o -1 5 7 0.00 509.85 312.90 o 0 5 7 854.63 652.87 474.98 o 0 0 8 30621.67 31062.42 724.76 o 0 1 8 24.51 -83.46 316.89 o -1 2 8 25846.45 26073.48 697.49 o 0 2 8 23.29 422.60 332.59 o -1 3 8 22.55 593.61 367.15 o 0 3 8 19093.24 18499.95 675.86 o -2 4 8 16629.47 17002.72 698.26 o -1 4 8 22.50 165.82 439.13 o 0 4 8 22.99 29.37 453.47 o -2 5 8 23.63 450.60 335.18 o -1 5 8 11389.57 12065.41 719.24 o 0 1 9 1307.19 1185.87 178.09 o 0 2 9 1186.00 1009.97 196.07 o -1 3 9 1080.35 1067.46 208.73 o 0 3 9 0.00 -168.40 408.37 o -1 4 9 905.49 891.86 243.50 o 0 4 9 832.51 888.37 250.01 o 0 0 10 1602.03 1496.67 200.96 o 0 1 10 8271.20 7374.54 498.62 o -1 2 10 1450.72 1362.24 208.65 o 0 2 10 7166.29 6716.48 512.91 o -1 3 10 6249.64 5890.45 558.30 o 0 3 10 1215.48 499.26 461.19 o -2 4 10 1119.64 1365.87 253.46 o -1 4 10 4829.49 5151.65 414.76 o 0 1 11 900.23 693.04 421.19 o 0 2 11 824.24 429.43 452.55 o -1 3 11 756.82 1053.22 247.23 o 0 3 11 0.00 -327.93 499.88 o 0 0 12 11442.40 12524.60 656.03 o 0 1 12 70.26 40.98 255.99 o -1 2 12 10116.88 8500.85 650.41 o 0 2 12 56.99 -356.24 486.69 o