# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'Ta1.4Mn4.6Si5 in Ibam' _shelx_refln_list_code 4 _shelx_F_calc_maximum 607.52 _exptl_crystal_F_000 1148.80 _reflns_d_resolution_high 0.7401 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1, y+1, -z+1/2' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' '-x, y, z+1/2' _cell_length_a 15.5206 _cell_length_b 7.3856 _cell_length_c 4.8852 _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 5375.70 5890.08 200.45 o 4 0 0 68679.34 79536.90 2808.37 o 6 0 0 31773.44 33578.83 914.80 o 8 0 0 8792.38 9771.22 335.86 o 10 0 0 49280.04 51426.11 1654.18 o 12 0 0 22708.44 22287.37 948.03 o 14 0 0 175066.03 169348.72 4424.51 o 16 0 0 20042.46 19779.18 801.93 o 18 0 0 28916.65 28874.60 950.66 o 20 0 0 28557.42 26622.68 1379.83 o 1 1 0 12825.52 13966.69 268.63 o 3 1 0 15529.22 17947.34 411.91 o 5 1 0 17260.05 18429.80 399.82 o 7 1 0 193815.89 201979.34 3938.73 o 9 1 0 3361.82 3135.83 156.00 o 11 1 0 66002.71 66415.79 1275.54 o 13 1 0 43218.95 43698.67 890.05 o 15 1 0 2042.72 2261.78 143.09 o 17 1 0 20158.36 20852.23 517.64 o 19 1 0 202.96 77.96 114.63 o 0 2 0 3143.27 3357.37 167.76 o 2 2 0 13876.40 14683.74 421.69 o 4 2 0 481.54 504.51 94.66 o 6 2 0 41911.11 45110.29 933.14 o 8 2 0 2079.49 2383.95 117.15 o 10 2 0 20126.79 21209.74 940.04 o 12 2 0 1994.25 2522.01 179.68 o 14 2 0 1736.86 1743.17 124.78 o 16 2 0 2908.77 3108.86 177.08 o 18 2 0 17716.97 18198.75 563.17 o 20 2 0 1976.25 1875.65 275.37 o 1 3 0 26598.84 25810.24 786.70 o 3 3 0 159895.73 150704.63 2607.77 o 5 3 0 8989.99 8905.08 242.69 o 7 3 0 2629.38 2819.10 210.81 o 9 3 0 733.94 643.90 79.58 o 11 3 0 17037.98 16809.20 430.87 o 13 3 0 730.44 761.98 99.40 o 15 3 0 22994.54 22550.71 733.27 o 17 3 0 30750.21 31906.21 875.93 o 19 3 0 3803.95 3752.19 346.33 o 0 4 0 1953.69 2198.56 132.31 o 2 4 0 2902.91 2956.21 139.16 o 4 4 0 141488.48 136381.69 2280.07 o 6 4 0 23859.64 23143.75 534.11 o 8 4 0 128615.70 131000.88 2506.03 o 10 4 0 94857.88 94853.02 1964.98 o 12 4 0 289.92 349.72 106.37 o 14 4 0 32770.71 33769.65 960.57 o 16 4 0 22236.81 24040.99 810.47 o 18 4 0 38944.79 39866.91 1559.06 o 1 5 0 18220.83 17321.97 336.61 o 3 5 0 112311.20 107674.71 1869.62 o 5 5 0 431.03 492.21 94.93 o 7 5 0 57622.17 57123.03 1571.92 o 9 5 0 8519.31 8344.52 439.88 o 11 5 0 21240.96 20962.87 672.93 o 13 5 0 169.41 85.76 125.96 o 15 5 0 14899.34 15483.66 563.86 o 17 5 0 26515.86 26459.48 907.34 o 0 6 0 11445.97 11671.70 608.62 o 2 6 0 19276.07 18650.59 1267.02 o 4 6 0 13430.58 13073.99 545.80 o 6 6 0 16376.10 16307.23 651.85 o 8 6 0 721.36 527.61 139.64 o 10 6 0 59312.42 61496.32 1641.43 o 12 6 0 1.65 -121.32 121.32 o 14 6 0 17437.62 17898.96 863.22 o 16 6 0 215.32 166.59 179.39 o 1 7 0 11381.64 10452.66 643.88 o 3 7 0 2840.45 3515.02 252.93 o 5 7 0 22819.81 23522.38 787.67 o 7 7 0 26232.85 26417.86 1066.82 o 9 7 0 4541.94 4985.61 337.67 o 11 7 0 11197.89 12220.46 517.93 o 13 7 0 23544.38 25499.10 858.57 o 0 8 0 114684.59 114042.76 11712.36 o 2 8 0 495.64 451.06 176.67 o 4 8 0 27535.26 27659.59 1275.57 o 6 8 0 23567.20 24660.61 703.70 o 8 8 0 2088.76 2308.35 263.44 o 10 8 0 20513.82 20915.48 879.93 o 12 8 0 3231.50 3929.37 327.33 o 1 9 0 13459.62 13945.57 1040.94 o 3 9 0 14319.79 14133.99 673.40 o 5 9 0 4458.02 4157.43 375.34 o 7 9 0 51320.53 54588.84 1600.56 o 9 9 0 250.07 205.60 202.56 o 2 1 1 21617.16 22178.04 303.24 o 4 1 1 27827.84 30585.51 442.42 o 6 1 1 127199.77 134947.72 1998.86 o 8 1 1 45638.74 45994.10 645.94 o 10 1 1 11784.54 11277.67 206.18 o 12 1 1 9127.56 8677.79 185.73 o 14 1 1 3768.42 3944.44 128.86 o 16 1 1 23458.24 23411.92 468.16 o 18 1 1 1372.36 1531.25 248.34 o 20 1 1 36762.38 37015.91 776.89 o 1 2 1 58869.02 60749.49 913.77 o 3 2 1 21510.08 21579.11 355.21 o 5 2 1 169352.02 172564.78 2337.66 o 7 2 1 593.32 546.27 43.55 o 9 2 1 127559.40 128410.39 1729.49 o 11 2 1 8828.24 9013.66 184.61 o 13 2 1 27404.37 27598.58 455.18 o 15 2 1 23512.67 23695.65 501.92 o 17 2 1 9826.40 9841.11 296.34 o 19 2 1 48337.27 49757.06 984.63 o 2 3 1 212484.88 212711.84 3087.14 o 4 3 1 2246.21 2484.71 86.38 o 6 3 1 1722.77 1810.26 113.46 o 8 3 1 22167.91 21538.93 397.85 o 10 3 1 665.48 758.55 61.06 o 12 3 1 125739.60 125562.80 1863.33 o 14 3 1 11071.86 10468.50 251.71 o 16 3 1 40399.82 38699.34 765.80 o 18 3 1 133.48 179.57 112.95 o 1 4 1 6173.94 5981.33 132.23 o 3 4 1 6338.68 6065.13 159.19 o 5 4 1 10018.39 9755.74 283.40 o 7 4 1 116.67 107.48 48.76 o 9 4 1 3461.16 3654.05 140.70 o 11 4 1 5048.48 5116.59 168.81 o 13 4 1 1610.13 1330.20 98.28 o 15 4 1 4764.58 4976.48 211.01 o 17 4 1 653.84 914.95 161.91 o 2 5 1 44636.80 42013.88 1063.12 o 4 5 1 9.13 3.84 52.31 o 6 5 1 2363.67 2317.18 135.92 o 8 5 1 11631.00 11361.00 273.91 o 10 5 1 1694.94 1774.77 116.36 o 12 5 1 30725.37 30959.23 603.04 o 14 5 1 3597.95 3875.04 236.86 o 16 5 1 7988.72 8030.53 322.90 o 1 6 1 65572.54 60761.21 1163.85 o 3 6 1 4950.33 4910.25 147.97 o 5 6 1 56466.81 54483.86 815.32 o 7 6 1 61.21 71.37 65.04 o 9 6 1 42069.77 44047.15 791.65 o 11 6 1 1679.23 1795.42 149.06 o 13 6 1 40568.68 41887.48 1061.42 o 15 6 1 30862.99 32211.85 1330.32 o 2 7 1 33496.94 31853.68 588.15 o 4 7 1 28970.75 27881.92 532.89 o 6 7 1 44115.12 44937.01 805.42 o 8 7 1 18092.32 18085.32 466.91 o 10 7 1 17617.39 18654.74 479.53 o 12 7 1 16299.06 16262.72 778.84 o 14 7 1 1030.03 967.77 184.95 o 1 8 1 779.04 544.19 143.92 o 3 8 1 2403.57 2451.99 194.47 o 5 8 1 11240.83 11352.91 349.15 o 7 8 1 13.07 -65.01 104.17 o 9 8 1 11359.62 10878.89 359.63 o 11 8 1 1719.05 1640.71 181.33 o 2 9 1 130.10 258.07 123.08 o 4 9 1 22076.95 22314.14 561.43 o 6 9 1 8925.03 9315.64 481.67 o 8 9 1 686.04 664.51 157.80 o 0 0 2 242376.00 226676.58 5439.53 o 2 0 2 7552.21 7560.92 158.77 o 4 0 2 119944.74 121350.97 2334.65 o 6 0 2 2329.34 2651.79 141.17 o 8 0 2 8710.05 8356.71 242.16 o 10 0 2 204492.16 197544.63 5115.28 o 12 0 2 11476.35 10956.95 487.00 o 14 0 2 146265.52 140082.91 3734.87 o 16 0 2 1153.13 1156.54 279.21 o 18 0 2 4631.69 5131.21 362.81 o 1 1 2 17046.23 17413.18 215.91 o 3 1 2 188898.56 187941.63 2262.52 o 5 1 2 6594.92 6723.52 133.09 o 7 1 2 31034.63 30641.26 463.46 o 9 1 2 373.15 390.41 72.00 o 11 1 2 23019.95 22496.59 518.55 o 13 1 2 1178.59 1272.35 117.72 o 15 1 2 15941.15 15405.85 422.42 o 17 1 2 42854.93 42303.09 939.44 o 19 1 2 6302.89 6268.18 292.43 o 0 2 2 91765.91 97151.87 1454.69 o 2 2 2 1603.64 1582.82 52.19 o 4 2 2 15842.82 15878.80 250.89 o 6 2 2 281.74 214.02 40.34 o 8 2 2 37821.43 37722.26 539.32 o 10 2 2 13098.07 13003.33 301.77 o 12 2 2 4822.01 4681.58 199.13 o 14 2 2 1812.13 1885.03 164.95 o 16 2 2 12014.30 11124.05 354.22 o 18 2 2 1087.43 821.77 136.56 o 1 3 2 14332.43 14407.21 197.94 o 3 3 2 4787.39 4843.24 117.30 o 5 3 2 7912.36 7479.90 158.02 o 7 3 2 56692.34 56604.23 836.28 o 9 3 2 1632.63 1650.22 104.06 o 11 3 2 38386.82 37944.22 1111.62 o 13 3 2 34183.80 33202.09 750.81 o 15 3 2 4088.23 4175.92 221.08 o 17 3 2 9124.97 8487.14 321.74 o 0 4 2 112135.63 107512.19 1798.92 o 2 4 2 25985.44 25237.97 396.68 o 4 4 2 61843.30 61537.27 857.15 o 6 4 2 93372.27 92978.41 1335.87 o 8 4 2 37762.18 38026.78 609.13 o 10 4 2 5717.96 5713.06 278.37 o 12 4 2 1702.50 1692.70 138.94 o 14 4 2 30622.88 30724.13 730.97 o 16 4 2 62.99 -28.89 105.97 o 18 4 2 74734.43 74497.51 1567.53 o 1 5 2 11375.37 11302.34 214.69 o 3 5 2 5947.05 6152.93 153.49 o 5 5 2 24207.53 23415.60 396.67 o 7 5 2 146572.97 146271.33 2072.79 o 9 5 2 848.63 703.31 94.33 o 11 5 2 39985.51 39923.02 840.39 o 13 5 2 32020.61 31981.83 789.15 o 15 5 2 2231.74 2393.59 196.58 o 17 5 2 8600.45 8091.51 496.84 o 0 6 2 108029.04 106397.41 2035.20 o 2 6 2 1584.26 1523.95 104.31 o 4 6 2 1053.55 1053.21 89.06 o 6 6 2 388.52 264.73 76.32 o 8 6 2 16413.42 16356.12 472.58 o 10 6 2 2459.65 2417.54 199.64 o 12 6 2 487.99 734.19 125.97 o 14 6 2 16256.72 15794.75 840.70 o 1 7 2 11887.75 11234.05 249.83 o 3 7 2 18141.70 17599.37 333.69 o 5 7 2 1201.43 1145.28 117.58 o 7 7 2 538.66 625.18 102.77 o 9 7 2 11863.30 11301.72 411.15 o 11 7 2 2253.03 2592.49 226.13 o 13 7 2 115.89 -11.82 165.98 o 0 8 2 19046.21 19106.56 633.57 o 2 8 2 2056.45 2145.95 151.24 o 4 8 2 46626.40 45806.79 958.84 o 6 8 2 1391.13 1532.57 147.23 o 8 8 2 16552.80 16981.35 565.05 o 10 8 2 78973.50 80970.37 1834.13 o 1 9 2 13926.72 13774.46 390.38 o 3 9 2 65577.57 65627.28 1317.70 o 5 9 2 478.14 513.35 157.59 o 2 1 3 15111.31 14680.82 192.09 o 4 1 3 15798.16 15670.51 239.35 o 6 1 3 78643.13 78943.95 1146.76 o 8 1 3 31230.53 31477.54 611.83 o 10 1 3 7921.36 8112.89 303.19 o 12 1 3 7397.90 7616.46 261.40 o 14 1 3 2653.18 2458.79 167.56 o 16 1 3 18535.10 17276.15 485.03 o 18 1 3 1223.36 1236.17 156.20 o 1 2 3 38003.13 38189.15 438.34 o 3 2 3 13870.55 13494.63 191.68 o 5 2 3 110474.40 105520.72 1503.64 o 7 2 3 396.35 412.90 65.47 o 9 2 3 89816.58 88997.98 1544.59 o 11 2 3 6524.83 6375.16 240.34 o 13 2 3 21255.72 20761.07 531.81 o 15 2 3 18562.77 18268.58 504.08 o 17 2 3 7998.44 7960.40 319.47 o 2 3 3 133707.63 130006.13 1520.01 o 4 3 3 947.77 1139.36 94.01 o 6 3 3 1684.10 1883.24 111.33 o 8 3 3 15842.42 16155.24 412.67 o 10 3 3 651.48 755.05 100.76 o 12 3 3 92465.18 89261.05 1767.00 o 14 3 3 8108.44 7703.07 297.85 o 16 3 3 31707.99 30294.52 751.08 o 1 4 3 4292.94 4582.16 136.46 o 3 4 3 4202.76 4385.40 225.34 o 5 4 3 6902.17 6893.86 187.47 o 7 4 3 73.01 -6.41 68.07 o 9 4 3 2505.30 2715.29 294.26 o 11 4 3 3552.16 3421.94 283.75 o 13 4 3 1257.13 1166.66 155.43 o 15 4 3 3620.79 3748.57 237.52 o 2 5 3 31040.63 30106.67 483.59 o 4 5 3 15.51 60.18 82.47 o 6 5 3 1967.52 2096.72 175.11 o 8 5 3 8704.36 9182.08 289.07 o 10 5 3 1333.43 1066.90 128.42 o 12 5 3 23726.62 23508.55 849.71 o 14 5 3 2859.14 2750.05 219.62 o 1 6 3 48280.04 48380.34 730.60 o 3 6 3 3907.48 4302.30 163.14 o 5 6 3 42835.43 43101.11 722.63 o 7 6 3 52.88 -74.40 97.54 o 9 6 3 33305.32 32078.77 868.99 o 11 6 3 1459.94 1323.57 164.47 o 13 6 3 32045.52 33151.66 817.12 o 2 7 3 26322.25 25370.66 454.04 o 4 7 3 22107.44 21495.31 438.00 o 6 7 3 34243.54 34258.77 666.15 o 8 7 3 14488.72 14173.36 395.04 o 10 7 3 14010.64 14677.62 454.86 o 1 8 3 682.47 486.48 123.18 o 3 8 3 1936.26 1948.07 176.26 o 5 8 3 8706.78 8149.28 344.50 o 7 8 3 11.27 289.56 166.69 o 0 0 4 369081.72 316584.03 6583.67 o 2 0 4 2347.61 2236.58 118.50 o 4 0 4 31683.60 29913.22 589.79 o 6 0 4 15494.97 15165.38 395.04 o 8 0 4 1896.75 2210.95 175.39 o 10 0 4 26372.26 25949.30 722.58 o 12 0 4 11979.75 12133.62 712.64 o 14 0 4 99391.70 97595.09 2743.40 o 16 0 4 11314.12 10925.33 537.71 o 1 1 4 6448.08 6283.14 131.77 o 3 1 4 8840.56 9112.37 170.84 o 5 1 4 6157.95 6045.50 154.26 o 7 1 4 86570.21 84808.14 1253.12 o 9 1 4 1497.70 1569.50 125.10 o 11 1 4 34904.13 33362.75 794.14 o 13 1 4 24135.31 23864.01 601.56 o 15 1 4 1508.45 1308.09 151.36 o 0 2 4 1312.32 1353.27 193.97 o 2 2 4 3879.16 3751.59 111.98 o 4 2 4 244.18 231.80 51.87 o 6 2 4 16172.65 16463.01 325.22 o 8 2 4 966.76 979.95 96.59 o 10 2 4 8694.77 8847.55 272.29 o 12 2 4 1012.96 1249.47 169.78 o 14 2 4 899.76 915.77 137.56 o 16 2 4 1546.68 1515.88 177.82 o 1 3 4 11588.60 11661.79 244.04 o 3 3 4 68395.94 64654.48 984.79 o 5 3 4 3078.59 3185.90 139.54 o 7 3 4 1911.39 2038.33 202.31 o 9 3 4 420.47 273.10 89.91 o 11 3 4 10136.30 9533.36 300.56 o 13 3 4 304.87 569.62 238.01 o 15 3 4 14314.93 14702.60 610.16 o 0 4 4 2681.47 2792.68 202.92 o 2 4 4 1479.63 1607.61 106.22 o 4 4 4 71141.46 68520.41 1141.57 o 6 4 4 12678.85 12647.85 295.56 o 8 4 4 65839.70 65217.87 1210.92 o 10 4 4 54128.57 53655.71 1045.70 o 12 4 4 244.24 387.77 124.43 o 14 4 4 21462.39 21656.49 746.51 o 1 5 4 9693.14 9671.41 298.62 o 3 5 4 58406.75 58861.87 1012.38 o 5 5 4 366.70 244.74 86.76 o 7 5 4 33146.75 33935.63 666.33 o 9 5 4 4773.71 4992.18 247.55 o 11 5 4 13517.17 14026.77 416.70 o 0 6 4 6172.37 5990.71 343.86 o 2 6 4 9421.97 8722.56 273.77 o 4 6 4 7535.07 7262.32 271.69 o 6 6 4 8233.92 7980.05 275.36 o 8 6 4 273.25 250.60 120.87 o 10 6 4 34945.86 35671.32 866.57 o 1 7 4 6479.50 6564.62 270.53 o 3 7 4 1293.18 1693.98 174.83 o 5 7 4 13039.29 13450.73 368.25 o 7 7 4 16141.59 16835.98 463.67 o 2 1 5 9111.00 8637.25 233.97 o 4 1 5 7531.89 7340.79 217.04 o 6 1 5 40795.14 40588.23 638.02 o 8 1 5 17576.31 17672.03 351.09 o 10 1 5 4779.65 5067.97 232.00 o 12 1 5 4889.01 5478.58 275.84 o 1 2 5 20724.68 20994.21 568.85 o 3 2 5 7692.90 7318.40 260.86 o 5 2 5 60437.77 61746.54 983.17 o 7 2 5 220.65 266.18 82.37 o 9 2 5 52509.34 52512.97 1018.21 o 11 2 5 4207.37 4153.91 332.60 o 13 2 5 14356.06 15270.01 573.59 o 2 3 5 70670.34 67256.88 1436.16 o 4 3 5 257.90 235.95 97.08 o 6 3 5 1475.33 1366.44 150.79 o 8 3 5 9852.60 9861.64 273.51 o 10 3 5 544.89 537.39 130.56 o 12 3 5 56054.77 57038.46 1137.16 o 1 4 5 2337.14 2679.85 219.07 o 3 4 5 2006.37 2177.78 203.56 o 5 4 5 3833.77 4562.54 239.95 o 7 4 5 44.28 -14.79 95.49 o 9 4 5 1577.29 1552.89 162.97 o 2 5 5 18146.60 18619.86 567.60 o 4 5 5 13.78 -12.32 149.28 o 6 5 5 1397.85 1072.23 158.98 o 8 5 5 5549.10 5773.10 449.39 o 1 6 5 29546.19 31048.87 827.11 o 3 6 5 2652.06 2868.33 349.12 o 5 6 5 27694.69 28201.62 683.05 o 0 0 6 61857.73 56433.61 2464.22 o 2 0 6 823.14 940.63 293.82 o 4 0 6 34816.28 37273.21 1047.77 o 6 0 6 231.19 246.86 279.29 o 8 0 6 4137.73 5307.10 386.92 o 1 1 6 5102.47 5583.62 299.09 o 3 1 6 48377.91 49531.69 1129.63 o 5 1 6 1129.28 937.30 185.50 o 7 1 6 10926.81 11445.63 393.73 o 0 2 6 18940.46 20034.96 863.61 o 2 2 6 382.78 451.90 153.65 o 4 2 6 4118.06 4560.67 343.95 o 6 2 6 75.17 96.49 210.23 o 1 3 6 4718.68 5617.02 323.98 o 3 3 6 2173.23 2649.83 320.53 o 5 3 6 2412.26 2340.46 251.14 o 0 4 6 38140.21 39328.59 1417.59 o 2 4 6 7838.62 8866.33 429.68 o