# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ Ta2NiSe5_4p22GPa_50K _shelx_title ' Ta2NiSe5_451GPa' _shelx_refln_list_code 4 _shelx_F_calc_maximum 484.26 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.6541 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 3.4370 _cell_length_b 5.8490 _cell_length_c 15.5120 _cell_angle_alpha 90.000 _cell_angle_beta 90.530 _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 234504.55 256580.47 7978.69 o 4 0 0 91802.28 96406.45 3975.21 o 2 1 0 45992.57 46696.84 2241.58 o 3 1 0 239.71 260.57 79.02 o 4 1 0 19336.82 21033.94 1030.64 o 5 1 0 58.28 -102.19 561.07 o -5 0 1 2147.51 2102.77 713.10 o -3 0 1 3135.96 3277.53 191.13 o -1 0 1 3724.37 3110.39 288.03 o 1 0 1 3257.02 3356.52 277.48 o 3 0 1 2401.50 2261.66 160.18 o -5 1 1 5582.70 6057.70 935.79 o -4 1 1 293.45 386.36 181.08 o -3 1 1 12588.97 13455.39 686.89 o -2 1 1 619.52 602.06 79.34 o 2 1 1 535.13 500.31 99.25 o 3 1 1 11651.28 13298.24 1124.71 o 4 1 1 227.66 277.03 172.81 o 5 1 1 4918.41 6274.86 837.03 o -4 0 2 151.67 307.65 176.72 o -2 0 2 79.26 49.47 89.26 o 2 0 2 99.58 142.17 88.12 o 4 0 2 191.57 77.43 144.59 o -5 1 2 5664.67 6032.60 1865.27 o -4 1 2 479.23 661.74 197.28 o -3 1 2 16270.82 16185.63 727.58 o -2 1 2 285.30 431.59 153.92 o 2 1 2 352.59 254.66 77.52 o 3 1 2 16422.70 18145.29 1338.38 o 4 1 2 571.10 794.64 203.51 o 5 1 2 5773.12 7359.22 935.06 o -5 0 3 2234.49 2301.58 552.75 o -3 0 3 4264.88 4098.88 172.26 o -1 0 3 8393.25 7946.84 584.85 o 3 0 3 4591.01 4578.08 171.37 o -5 1 3 12365.26 11244.89 4570.46 o -4 1 3 466.98 583.48 208.31 o -3 1 3 30213.89 29459.37 900.94 o -2 1 3 873.00 777.06 108.66 o 3 1 3 30908.08 32790.61 2958.11 o 4 1 3 359.75 469.24 159.63 o -4 0 4 9039.81 8921.06 549.80 o -2 0 4 18943.59 19234.45 826.61 o 0 0 4 28736.05 29300.57 2887.51 o 2 0 4 18721.57 19387.32 801.30 o -5 1 4 524.03 322.51 486.62 o -4 1 4 7755.81 7564.73 652.60 o -3 1 4 1490.14 1280.33 212.16 o -2 1 4 15578.36 14409.56 475.79 o 3 1 4 1297.76 1400.27 82.52 o 4 1 4 7467.53 8774.27 703.14 o -5 0 5 1749.01 1577.11 557.55 o -3 0 5 3273.85 2907.18 325.23 o -1 0 5 6225.30 5849.22 370.19 o -5 1 5 6611.02 4834.38 3130.07 o -4 1 5 16203.24 15218.63 733.78 o -3 1 5 15524.82 14900.34 631.01 o -2 1 5 40320.43 39061.63 1335.06 o -1 1 5 31826.54 25745.51 9550.38 o 3 1 5 14154.83 16259.88 797.58 o 4 1 5 16142.21 19493.74 1684.98 o -4 0 6 2994.47 2518.48 301.91 o -2 0 6 6309.58 5825.50 232.37 o 0 0 6 10002.38 10556.91 823.20 o -5 1 6 143.27 174.33 525.68 o -4 1 6 8730.68 8460.94 571.25 o -3 1 6 140.67 309.72 128.45 o -2 1 6 20476.69 19621.25 599.62 o -1 1 6 46.82 43.05 90.23 o 3 1 6 167.47 149.05 71.92 o 4 1 6 9758.23 8938.45 4041.80 o -5 0 7 24623.12 22376.37 2732.00 o -3 0 7 60354.28 57819.68 1797.77 o -1 0 7 117265.15 118296.60 5139.28 o -5 1 7 7184.42 7144.92 1499.58 o -4 1 7 1137.92 1110.82 287.21 o -3 1 7 15695.71 14243.27 465.33 o -2 1 7 2551.55 2467.34 112.03 o -1 1 7 28265.63 26790.65 1074.60 o 4 1 7 1046.77 957.62 148.01 o -4 0 8 26518.68 21554.66 1458.96 o -2 0 8 56658.20 56735.96 1752.63 o 0 0 8 81732.23 92555.85 5961.71 o -4 1 8 14227.15 12552.82 872.08 o -3 1 8 3803.07 3266.74 166.13 o -2 1 8 29749.86 27807.31 831.19 o -1 1 8 7781.05 7123.28 348.27 o 0 1 8 42802.95 46260.77 3086.08 o -3 0 9 6873.79 6551.77 410.05 o -1 0 9 14258.76 14115.08 532.65 o -4 1 9 601.97 810.76 349.05 o -3 1 9 652.89 777.65 210.22 o -2 1 9 1375.48 1242.47 105.90 o -1 1 9 492.99 734.12 90.11 o 0 1 9 1955.58 1818.44 136.07 o 1 1 9 396.88 268.07 52.11 o -4 0 10 1770.46 1346.34 366.20 o -2 0 10 5123.41 4972.28 470.89 o 0 0 10 7745.98 8006.59 305.64 o -4 1 10 6541.37 5838.38 598.53 o -3 1 10 3689.21 3101.71 229.56 o -2 1 10 12898.41 11865.62 346.23 o -1 1 10 6802.99 6404.15 235.69 o 0 1 10 17675.00 18512.16 659.56 o 1 1 10 6673.27 7102.99 301.41 o -3 0 11 21509.42 18969.32 1140.99 o -1 0 11 37552.49 37211.31 1164.36 o 1 0 11 37679.12 41998.98 1687.91 o -4 1 11 642.35 592.35 388.76 o -3 1 11 20542.93 17418.63 1077.10 o -2 1 11 1527.50 1661.20 202.06 o -1 1 11 34987.25 32707.71 931.61 o 0 1 11 2138.62 2108.15 99.40 o 1 1 11 34661.11 38505.44 1175.58 o -4 0 12 5142.15 4194.66 861.92 o -2 0 12 8996.68 8850.27 433.64 o 0 0 12 11136.36 12531.24 431.00 o -4 1 12 4028.55 3145.17 549.96 o -3 1 12 11014.72 9375.27 728.27 o -2 1 12 6984.12 6605.69 274.49 o -1 1 12 19756.39 19357.87 567.50 o 0 1 12 8632.20 9357.67 302.72 o 1 1 12 19764.43 22991.56 708.37 o -1 0 13 3459.56 3557.86 266.16 o 1 0 13 3711.72 3873.01 171.41 o -3 1 13 301.02 357.80 242.57 o -2 1 13 3544.92 3146.48 282.02 o -1 1 13 120.17 87.85 74.22 o 0 1 13 4482.93 4475.91 210.13 o 1 1 13 86.83 141.82 70.89 o -2 0 14 36691.03 32732.01 1644.35 o 0 0 14 48335.35 53670.13 2688.95 o -3 1 14 5843.39 5217.54 455.30 o -2 1 14 31113.22 27083.08 1848.91 o -1 1 14 9921.15 9685.75 315.00 o 0 1 14 40772.31 44653.80 1954.89 o 1 1 14 9806.36 11830.73 478.94 o -1 0 15 40980.57 41812.96 1792.27 o 1 0 15 40162.04 48658.64 2037.76 o -3 1 15 6727.24 5375.55 733.88 o -2 1 15 6288.10 5823.05 459.05 o -1 1 15 9655.29 9378.18 811.34 o 0 1 15 8505.30 9113.32 325.58 o 1 1 15 9471.12 11469.29 421.03 o -2 0 16 292.79 312.97 310.49 o 0 0 16 188.60 313.65 79.88 o -3 1 16 1095.23 995.69 538.76 o -2 1 16 7987.11 7301.74 466.49 o -1 1 16 1784.11 1752.77 173.06 o 0 1 16 9783.10 11300.97 644.97 o 1 1 16 1729.59 2220.32 257.27 o -1 0 17 66.20 -38.54 250.35 o 1 0 17 76.29 -20.57 139.39 o -2 1 17 0.77 -59.74 374.04 o -1 1 17 7433.48 7176.26 396.43 o 0 1 17 1.16 4.77 145.45 o 1 1 17 7649.53 8741.06 586.87 o -2 0 18 903.45 664.86 433.88 o 0 0 18 953.85 1009.75 138.97 o -2 1 18 12365.79 10549.63 1106.26 o -1 1 18 1616.64 1637.94 250.16 o 0 1 18 15083.79 17322.02 1103.43 o 1 1 18 1624.53 1992.33 221.99 o -1 2 18 383.23 206.30 332.05 o -1 0 19 39092.61 39019.45 3510.12 o -2 1 19 1433.62 1420.24 576.01 o -1 1 19 11284.20 11402.82 782.06 o 0 1 19 1808.10 2105.52 220.29 o 1 1 19 11031.42 14063.48 967.49 o -2 2 19 2747.72 1530.13 643.87 o 0 0 20 6034.63 7262.99 745.15 o -2 1 20 204.68 -43.08 612.24 o -1 1 20 6038.71 6274.61 606.63 o 0 1 20 133.04 203.04 263.23 o 1 1 20 5875.77 7916.72 1000.04 o -2 2 20 1622.45 614.75 688.29 o -1 2 20 481.65 26.46 519.51 o 0 2 20 1939.78 1097.01 349.77 o -1 1 21 6625.71 6350.71 1030.99 o 0 1 21 4371.06 5635.27 580.77 o 1 1 21 6746.61 9125.18 1331.87 o -1 2 21 276.81 344.01 615.43 o 0 2 21 13.23 115.32 359.39 o 0 0 22 21070.99 25980.02 3147.02 o -1 1 22 989.62 947.71 734.98 o 0 1 22 17057.39 21988.31 2168.25 o -1 0 23 3287.96 3868.21 1064.08 o -1 1 23 1746.52 1934.84 907.57 o 0 1 23 4072.78 5265.56 770.10 o