# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_Ta2NiSe5_4p22GPa_200K _shelx_title ' Ta2NiSe5_451GPa' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.52 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.6525 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z' '-x, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' '-x-1/2, y, z' 'x, y, -z-1/2' _cell_length_a 3.4370 _cell_length_b 5.8610 _cell_length_c 15.5120 _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 2 0 0 228985.41 225962.31 9146.18 o 4 0 0 83442.51 87703.76 8420.46 o 2 1 0 43801.98 41869.40 4041.69 o 3 1 0 180.38 201.99 48.06 o 4 1 0 17102.01 16171.77 1462.99 o 5 1 0 32.31 4.41 48.96 o 1 0 1 3285.46 3278.40 334.09 o 3 0 1 1973.83 1835.51 53.53 o 5 0 1 962.57 897.46 47.10 o 2 1 1 448.70 406.05 31.77 o 3 1 1 11700.44 11236.01 322.65 o 4 1 1 158.89 129.31 50.82 o 5 1 1 4427.14 3843.84 213.07 o 2 0 2 19.49 27.90 23.19 o 4 0 2 35.18 35.95 45.99 o 2 1 2 34.48 22.68 23.45 o 3 1 2 15326.83 15242.03 458.96 o 4 1 2 37.03 67.80 44.14 o 5 1 2 4904.32 4541.34 386.32 o 1 0 3 8567.29 8724.78 412.92 o 3 0 3 4149.93 3801.99 95.86 o 5 0 3 1942.04 1912.45 266.71 o 2 1 3 714.37 771.39 56.50 o 3 1 3 28918.78 26718.18 840.48 o 4 1 3 275.14 258.94 48.89 o 5 1 3 10776.32 6134.24 5649.36 o 0 0 4 28196.70 29534.08 1301.58 o 2 0 4 17982.34 20192.60 825.90 o 4 0 4 7869.16 8822.85 556.04 o 2 1 4 14230.09 13906.75 474.38 o 3 1 4 1307.29 1193.78 37.57 o 4 1 4 6512.80 5338.45 327.49 o 5 1 4 381.06 255.94 62.71 o 1 0 5 5733.49 6090.56 318.14 o 3 0 5 2615.18 2360.16 78.39 o 5 0 5 1135.33 1068.98 173.79 o 1 1 5 30785.24 20606.71 6298.16 o 2 1 5 38544.17 39751.89 1668.13 o 3 1 5 13652.93 12516.63 376.11 o 4 1 5 14458.45 12937.17 1648.48 o 5 1 5 4937.17 4293.64 610.77 o 0 0 6 9889.21 10464.80 648.11 o 2 0 6 6183.64 5770.44 247.39 o 4 0 6 2532.02 1952.40 389.03 o 1 1 6 15.39 9.91 37.26 o 2 1 6 21135.53 20459.92 726.57 o 3 1 6 9.40 46.03 35.13 o 4 1 6 8366.08 7989.03 375.82 o 5 1 6 3.53 -42.51 258.24 o 1 0 7 115174.16 130228.73 5580.53 o 3 0 7 56702.87 58694.00 2100.46 o 5 0 7 21088.80 21539.52 548.94 o 1 1 7 27278.68 25596.50 1041.34 o 2 1 7 2311.90 2464.96 315.54 o 3 1 7 14421.50 14057.83 402.45 o 4 1 7 962.60 875.39 161.20 o 5 1 7 5978.96 6833.29 2422.86 o 0 0 8 79665.88 82697.91 3484.06 o 2 0 8 52102.96 57054.13 2530.01 o 4 0 8 21757.94 22126.05 2977.71 o 0 1 8 41598.92 33942.76 2010.51 o 1 1 8 7244.44 7236.44 294.25 o 2 1 8 27674.06 28143.34 1021.03 o 3 1 8 3404.41 3813.39 119.35 o 4 1 8 12053.40 12600.09 769.34 o 1 0 9 14432.39 14435.16 586.53 o 3 0 9 6766.22 6384.71 319.40 o 0 1 9 2157.55 1725.74 392.72 o 1 1 9 431.25 408.65 80.60 o 2 1 9 1484.43 1388.85 259.81 o 3 1 9 270.56 326.84 67.64 o 4 1 9 617.27 612.61 116.01 o 0 0 10 7204.17 7669.30 599.31 o 2 0 10 4497.77 4690.85 284.95 o 4 0 10 1359.38 1341.10 411.07 o 0 1 10 17843.52 17025.32 680.72 o 1 1 10 6272.31 6273.77 238.46 o 2 1 10 12849.29 12341.04 353.84 o 3 1 10 3150.39 3329.25 110.24 o 4 1 10 6035.16 6450.59 469.66 o 1 0 11 35454.55 38228.36 1416.12 o 3 0 11 19363.79 18144.54 751.78 o 0 1 11 2113.21 1986.04 326.62 o 1 1 11 32276.16 32446.82 1074.76 o 2 1 11 1443.25 1416.31 265.24 o 3 1 11 17932.97 18430.05 659.06 o 4 1 11 559.51 718.10 81.29 o 0 0 12 9984.89 11025.48 445.37 o 2 0 12 7500.25 8059.68 783.47 o 4 0 12 3756.30 4358.93 633.61 o 0 1 12 7688.10 8029.56 330.60 o 1 1 12 18427.07 18466.00 738.81 o 2 1 12 5804.98 6093.45 206.61 o 3 1 12 9841.28 9885.51 532.60 o 4 1 12 2929.11 3147.01 225.48 o 1 0 13 3307.77 3428.79 85.68 o 3 0 13 1891.16 2098.13 303.67 o 0 1 13 4331.35 2110.46 2955.65 o 1 1 13 30.41 90.85 68.44 o 2 1 13 3109.03 3330.19 106.97 o 3 1 13 6.67 -30.61 154.50 o 0 0 14 45830.12 48493.66 6641.55 o 2 0 14 34067.57 33230.28 1427.62 o 0 1 14 39020.94 37934.48 1362.95 o 1 1 14 9085.99 9461.23 325.37 o 2 1 14 29067.57 28808.02 891.64 o 3 1 14 5088.40 5113.52 533.61 o 1 0 15 37282.32 38222.84 1207.44 o 3 0 15 22203.22 23728.64 3203.00 o 0 1 15 7710.54 7974.17 268.37 o 1 1 15 8313.67 8383.19 381.77 o 2 1 15 5603.33 5502.97 378.56 o 3 1 15 5401.36 5891.20 371.49 o 0 0 16 90.27 51.68 52.80 o 2 0 16 82.82 125.07 102.47 o 0 1 16 9035.64 9223.10 335.87 o 1 1 16 1682.96 1571.00 53.43 o 2 1 16 6856.77 6846.88 718.32 o 3 1 16 961.13 765.78 50.47 o 1 0 17 91.43 155.77 55.23 o 3 0 17 99.49 83.29 58.32 o 0 1 17 0.43 24.10 51.30 o 1 1 17 7127.44 7103.92 464.33 o 2 1 17 0.35 19.18 100.90 o 3 1 17 4473.58 3633.55 359.17 o 0 0 18 774.50 921.26 123.29 o 2 0 18 727.77 837.52 171.26 o 0 1 18 13380.73 14038.12 1053.25 o 1 1 18 1237.27 1375.85 153.37 o 2 1 18 10658.11 11812.02 728.03 o 1 2 18 327.45 180.99 122.06 o 1 0 19 33303.79 34955.86 3865.34 o 0 1 19 1641.55 1791.99 202.94 o 1 1 19 9060.27 9949.28 453.77 o 2 1 19 1277.52 1709.13 159.35 o 2 2 19 2408.69 1659.47 273.02 o 0 0 20 5493.78 6043.49 521.13 o 2 0 20 4206.19 4270.31 506.45 o 0 1 20 82.21 74.72 94.46 o 1 1 20 5211.36 5270.85 352.95 o 2 1 20 61.37 141.72 49.66 o 0 2 20 1223.00 927.90 126.20 o 1 2 20 506.27 345.61 58.80 o 2 2 20 932.67 393.60 75.11 o 1 0 21 9531.90 10778.18 2319.33 o 0 1 21 3785.70 4074.18 252.30 o 1 1 21 5948.96 6336.67 1193.71 o 2 1 21 2968.74 2882.97 211.90 o 0 2 21 0.23 7.79 43.62 o 1 2 21 204.16 180.70 56.83 o 0 0 22 18108.16 19163.67 383.05 o 0 1 22 14282.95 15025.88 330.12 o 1 1 22 824.78 1019.07 55.58 o 1 0 23 2266.26 2459.33 294.48 o 0 1 23 3526.51 3728.25 253.64 o 1 1 23 1236.92 1465.89 187.93 o