# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' N-25 HfGeTe4 JE' _shelx_refln_list_code 4 _shelx_F_calc_maximum 878.40 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 3.9795 _cell_length_b 15.9530 _cell_length_c 10.9731 _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 0 0 -14 11348.56 13045.68 2474.91 o 0 2 -14 16547.80 18279.33 2027.85 o 1 1 -13 586.94 559.41 349.55 o 0 2 -13 3434.87 3489.41 765.35 o 2 2 -13 2659.19 1506.34 851.26 o 1 3 -13 22236.21 23853.35 1695.96 o 0 4 -13 12229.94 13177.86 1617.88 o 1 5 -13 15597.35 16020.87 1302.73 o 0 6 -13 4593.46 4999.92 1073.69 o 1 7 -13 12332.27 12983.00 1188.67 o 0 8 -13 32098.51 33063.71 3257.32 o 0 0 -12 19030.15 21050.68 2629.91 o 2 0 -12 15019.99 16841.90 2083.83 o 1 1 -12 17246.12 18060.65 1266.00 o 0 2 -12 35272.35 34818.06 3206.04 o 2 2 -12 27167.31 27614.43 1816.58 o 1 3 -12 25043.79 25339.21 1629.91 o 0 4 -12 5906.50 5971.53 962.91 o 2 4 -12 4642.19 3916.24 959.62 o 1 5 -12 42172.67 41419.04 2347.51 o 0 6 -12 17598.01 19424.38 2008.67 o 2 6 -12 13420.96 12651.79 1309.57 o 1 7 -12 4729.46 5520.38 662.45 o 0 8 -12 2663.13 1164.90 1530.92 o 1 9 -12 8592.76 8592.93 883.62 o 0 10 -12 13175.49 13238.47 1674.11 o 1 1 -11 17336.21 17214.22 1264.95 o 3 1 -11 10439.83 8292.51 963.35 o 0 2 -11 64093.68 62210.93 4283.15 o 2 2 -11 49136.88 49755.80 2676.30 o 1 3 -11 2527.71 2853.51 419.86 o 3 3 -11 1767.33 1139.92 415.34 o 0 4 -11 2329.13 2990.43 645.26 o 2 4 -11 1723.07 1948.09 451.08 o 1 5 -11 22384.86 21790.09 1355.30 o 3 5 -11 14301.44 14509.81 1561.95 o 0 6 -11 99656.16 100877.55 7149.12 o 2 6 -11 76478.27 72997.23 4011.89 o 1 7 -11 10758.36 11034.84 877.02 o 0 8 -11 7344.55 7229.15 1014.42 o 2 8 -11 5905.14 5516.96 767.14 o 1 9 -11 38903.14 40148.00 2262.68 o 0 10 -11 18759.83 18570.79 1831.43 o 2 10 -11 14609.80 13693.40 1589.03 o 1 11 -11 3111.85 3131.52 739.16 o 0 12 -11 2585.57 1573.75 1718.26 o 0 0 -10 56800.50 54640.31 6380.84 o 2 0 -10 42721.05 42321.59 3021.92 o 1 1 -10 52216.22 52031.39 2334.98 o 3 1 -10 29898.32 28086.99 1905.14 o 0 2 -10 35540.59 35005.13 2293.96 o 2 2 -10 26620.50 26466.88 1429.64 o 1 3 -10 9195.14 9229.24 658.08 o 3 3 -10 5900.42 5671.73 612.34 o 0 4 -10 22862.53 22862.86 1963.50 o 2 4 -10 17331.73 17355.60 1098.44 o 1 5 -10 7234.34 7892.72 660.53 o 3 5 -10 4158.80 2996.62 860.12 o 0 6 -10 3496.32 4252.94 718.60 o 2 6 -10 2706.25 2898.23 525.97 o 1 7 -10 29133.06 29724.83 1647.16 o 3 7 -10 17550.13 19056.68 1815.19 o 0 8 -10 2356.69 2309.07 525.71 o 2 8 -10 1824.27 1944.82 349.04 o 1 9 -10 92519.68 94188.72 5184.80 o 0 10 -10 9904.17 10372.75 1145.55 o 2 10 -10 7869.84 8304.41 1062.95 o 1 11 -10 6562.18 6544.95 708.80 o 0 12 -10 19688.40 21326.43 2157.12 o 2 12 -10 15432.89 16376.76 1781.49 o 1 13 -10 12949.88 14368.24 1310.75 o 0 14 -10 4390.31 4265.04 847.74 o 1 1 -9 21678.04 20885.23 1163.71 o 3 1 -9 12433.13 12358.57 1094.57 o 0 2 -9 24978.78 24634.46 1778.28 o 2 2 -9 17946.71 16997.04 1106.88 o 1 3 -9 53457.28 54665.89 2373.41 o 3 3 -9 29334.78 27996.87 1625.60 o 0 4 -9 35839.17 35118.78 2815.85 o 2 4 -9 26522.49 26291.22 1454.90 o 1 5 -9 9651.85 9308.42 686.06 o 3 5 -9 5857.67 6141.88 591.62 o 0 6 -9 5211.20 4930.62 648.38 o 2 6 -9 3741.14 3796.36 449.04 o 1 7 -9 14534.91 14515.21 884.45 o 3 7 -9 8657.84 9485.68 1286.41 o 0 8 -9 24641.82 24900.45 1801.11 o 2 8 -9 19115.65 16383.46 2499.29 o 1 9 -9 2366.70 2654.80 375.89 o 3 9 -9 1548.87 1326.07 507.40 o 0 10 -9 19976.65 18869.75 1884.23 o 2 10 -9 15374.01 15068.83 1655.23 o 1 11 -9 25580.03 24606.39 1527.68 o 0 12 -9 63464.66 67907.84 5763.78 o 2 12 -9 48995.55 52581.78 3740.84 o 1 13 -9 33506.25 33031.03 2249.00 o 0 14 -9 27445.91 28137.46 2651.14 o 1 15 -9 34162.83 36417.32 3258.67 o 0 16 -9 5523.28 6040.46 1017.89 o 0 0 -8 21710.68 21537.71 2054.62 o 2 0 -8 14813.67 15134.89 1285.50 o 4 0 -8 5769.23 6011.97 1411.92 o 1 1 -8 45272.21 43880.41 1999.64 o 3 1 -8 24531.46 23929.19 1456.33 o 0 2 -8 38534.16 37327.69 2156.73 o 2 2 -8 27272.61 27743.38 1515.11 o 4 2 -8 11639.91 11540.07 1240.48 o 1 3 -8 61487.32 61600.31 2628.71 o 3 3 -8 33493.24 32793.85 1810.26 o 0 4 -8 43294.47 40826.05 2452.91 o 2 4 -8 31939.62 31189.02 1488.06 o 4 4 -8 14981.42 15007.57 1490.66 o 1 5 -8 73323.73 75158.40 3186.31 o 3 5 -8 40153.79 42366.00 2074.71 o 0 6 -8 98847.18 95653.87 5905.97 o 2 6 -8 72129.91 67126.53 4405.47 o 4 6 -8 32587.45 32589.59 2937.80 o 1 7 -8 23597.88 23998.56 1194.63 o 3 7 -8 14386.16 14375.91 1321.42 o 0 8 -8 19888.39 20587.21 1520.55 o 2 8 -8 14592.79 15856.29 1269.17 o 1 9 -8 1581.30 1478.24 321.21 o 3 9 -8 917.15 722.72 401.62 o 0 10 -8 51116.61 54130.11 3546.59 o 2 10 -8 38862.62 40275.78 2747.18 o 1 11 -8 42.71 155.79 154.10 o 3 11 -8 37.20 286.86 300.51 o 0 12 -8 3180.93 3626.50 629.83 o 2 12 -8 2516.62 2589.36 592.49 o 1 13 -8 20512.96 20294.61 1122.88 o 0 14 -8 9909.03 9976.34 1185.62 o 2 14 -8 7809.12 7965.37 1043.40 o 1 15 -8 10169.91 11234.83 837.23 o 0 16 -8 10559.15 10892.08 1001.21 o 1 1 -7 108439.23 106091.21 4443.31 o 3 1 -7 57923.53 55938.21 2661.77 o 0 2 -7 105451.03 100445.17 6040.54 o 2 2 -7 75228.48 72770.87 3110.47 o 4 2 -7 33637.54 33729.63 2390.56 o 1 3 -7 11249.04 11206.84 582.84 o 3 3 -7 5699.45 6347.39 642.98 o 0 4 -7 49603.50 48478.30 2623.83 o 2 4 -7 35348.05 34428.91 1702.86 o 4 4 -7 15539.12 15525.68 1688.93 o 1 5 -7 41208.20 40016.83 1705.00 o 3 5 -7 22660.40 24434.31 1173.92 o 0 6 -7 69594.95 67108.36 3730.44 o 2 6 -7 49431.80 46018.02 3156.56 o 4 6 -7 21212.16 20832.92 1730.44 o 1 7 -7 16278.01 16733.41 877.94 o 3 7 -7 8554.23 8632.91 810.30 o 0 8 -7 13484.47 13603.63 1157.79 o 2 8 -7 9655.22 9854.48 1001.00 o 4 8 -7 4189.65 4036.46 819.84 o 1 9 -7 36787.52 37033.65 1574.98 o 3 9 -7 20929.54 22301.15 1649.60 o 0 10 -7 49377.12 50948.77 3275.73 o 2 10 -7 36369.70 37075.93 2348.89 o 1 11 -7 3665.05 3750.35 488.37 o 3 11 -7 2069.77 2318.02 528.67 o 0 12 -7 47571.59 49719.81 3536.08 o 2 12 -7 36210.93 37990.16 2590.93 o 1 13 -7 6229.01 6466.26 588.85 o 3 13 -7 3840.48 3927.87 628.41 o 0 14 -7 27732.38 28129.18 2396.53 o 2 14 -7 21227.01 21142.73 1787.49 o 1 15 -7 8767.65 9384.77 639.55 o 0 16 -7 8866.72 9688.03 963.67 o 2 16 -7 6872.17 6705.83 870.14 o 1 17 -7 30773.33 31242.29 2452.58 o 0 18 -7 11235.09 12037.65 1088.41 o 0 0 -6 54037.13 51838.98 3491.25 o 2 0 -6 37131.51 35950.25 2505.00 o 4 0 -6 15166.34 14862.68 1774.44 o 1 1 -6 21854.66 22309.16 804.36 o 3 1 -6 10388.00 10679.93 629.28 o 0 2 -6 19786.25 19322.08 1064.78 o 2 2 -6 13203.48 13448.58 607.87 o 4 2 -6 5162.91 4814.20 698.89 o 1 3 -6 17881.80 17780.09 755.90 o 3 3 -6 8824.72 9246.70 639.32 o 0 4 -6 88707.62 89504.33 4543.93 o 2 4 -6 61511.59 59623.93 2236.66 o 4 4 -6 26292.42 27541.79 1899.80 o 1 5 -6 1752.13 2060.28 219.59 o 3 5 -6 772.26 827.96 241.35 o 0 6 -6 72420.69 68102.65 4051.96 o 2 6 -6 50828.80 45490.03 3382.94 o 4 6 -6 21748.65 22668.61 2142.19 o 1 7 -6 110101.41 113299.98 4642.79 o 3 7 -6 59613.68 59137.06 3252.73 o 0 8 -6 5516.67 5416.27 933.24 o 2 8 -6 3978.92 4341.80 495.80 o 4 8 -6 1770.79 2038.42 574.71 o 1 9 -6 164522.66 172374.42 8213.24 o 3 9 -6 90608.55 93839.67 5516.92 o 0 10 -6 14530.18 14889.06 1216.95 o 2 10 -6 11098.87 10816.14 956.55 o 1 11 -6 590.56 732.92 215.19 o 3 11 -6 286.62 169.38 420.96 o 0 12 -6 40913.52 43127.19 2901.21 o 2 12 -6 30782.11 31266.86 2083.06 o 1 13 -6 15966.28 16693.89 786.12 o 3 13 -6 9780.51 10711.37 1079.54 o 0 14 -6 8801.00 9105.57 1410.96 o 2 14 -6 6637.42 7226.90 856.90 o 1 15 -6 16742.61 16791.62 817.26 o 0 16 -6 18589.68 19628.40 1611.44 o 2 16 -6 14466.63 13768.21 1212.82 o 1 17 -6 23918.31 25092.86 1797.86 o 0 18 -6 12048.90 12497.34 1389.35 o 1 1 -5 46958.77 46011.15 1497.09 o 3 1 -5 24062.70 23940.54 1227.31 o 0 2 -5 95308.56 90445.38 4533.71 o 2 2 -5 63006.78 60188.35 2335.24 o 4 2 -5 25066.58 26015.44 2194.22 o 1 3 -5 107271.37 109332.57 4135.06 o 3 3 -5 50412.95 49688.89 2513.35 o 0 4 -5 35209.15 34862.01 1599.33 o 2 4 -5 23900.09 24084.04 1311.14 o 4 4 -5 10007.58 10237.71 853.13 o 1 5 -5 21504.59 22060.98 859.02 o 3 5 -5 10753.43 10748.48 840.33 o 0 6 -5 26089.12 26625.28 1532.42 o 2 6 -5 17723.07 17858.68 719.77 o 4 6 -5 7116.60 6951.23 776.69 o 1 7 -5 25286.20 25870.71 955.87 o 3 7 -5 13296.81 12908.77 879.00 o 0 8 -5 26505.94 25627.86 1568.01 o 2 8 -5 18866.25 19294.75 1184.07 o 4 8 -5 8190.32 9305.55 1212.67 o 1 9 -5 13823.52 14160.96 700.38 o 3 9 -5 7804.60 8627.62 734.85 o 0 10 -5 3930.61 4376.87 488.80 o 2 10 -5 2833.90 2896.93 488.39 o 4 10 -5 1273.00 1852.31 666.58 o 1 11 -5 87381.82 88356.60 3810.32 o 3 11 -5 49078.95 49894.06 3655.87 o 0 12 -5 53964.14 56678.50 3417.70 o 2 12 -5 39942.98 42374.82 2599.73 o 1 13 -5 41869.94 43448.46 1730.50 o 3 13 -5 23630.66 23591.35 1528.54 o 0 14 -5 57784.23 59791.86 3229.55 o 2 14 -5 44195.23 42615.58 2586.45 o 1 15 -5 75149.14 74321.86 2759.28 o 3 15 -5 46427.50 46173.89 4703.56 o 0 16 -5 9851.41 10760.01 921.87 o 2 16 -5 7567.12 7568.94 985.57 o 1 17 -5 16001.03 14489.01 840.24 o 0 18 -5 37633.28 36464.86 2550.74 o 0 0 -4 572420.38 470574.13 45901.21 o 2 0 -4 351823.31 320129.97 57066.86 o 4 0 -4 129957.88 135256.00 13461.20 o 1 1 -4 35251.10 34856.29 1054.25 o 3 1 -4 16343.88 16143.69 1160.37 o 0 2 -4 14771.45 14747.63 766.82 o 2 2 -4 8789.77 9470.23 463.52 o 4 2 -4 3025.78 3245.49 480.45 o 1 3 -4 144984.78 145838.92 5547.59 o 3 3 -4 68834.12 68833.89 4351.46 o 0 4 -4 64453.62 62729.92 3082.16 o 2 4 -4 43455.35 44931.37 1694.41 o 4 4 -4 18252.04 18441.28 1258.86 o 1 5 -4 46238.92 48980.56 1692.82 o 3 5 -4 21990.99 20467.70 1156.46 o 0 6 -4 101582.13 105481.01 5736.94 o 2 6 -4 69027.57 69725.52 3195.39 o 4 6 -4 28426.04 26980.62 1622.10 o 1 7 -4 46270.38 45754.97 1530.80 o 3 7 -4 25171.94 24848.71 1389.15 o 0 8 -4 93056.48 98416.03 5898.57 o 2 8 -4 63947.88 65742.83 3441.70 o 4 8 -4 26185.02 27096.27 1958.26 o 1 9 -4 17885.29 18341.21 1224.75 o 3 9 -4 9572.10 10245.13 958.57 o 0 10 -4 48022.05 51569.72 2735.32 o 2 10 -4 34693.35 35457.06 1757.06 o 4 10 -4 15689.90 17157.89 1937.73 o 1 11 -4 32603.62 33923.89 1247.50 o 3 11 -4 17837.96 18991.98 1194.21 o 0 12 -4 5939.03 6645.68 513.06 o 2 12 -4 4491.41 5016.21 481.41 o 1 13 -4 951.83 794.14 174.25 o 3 13 -4 632.76 1081.02 433.37 o 0 14 -4 1818.04 2284.65 320.54 o 2 14 -4 1438.73 1541.07 304.20 o 1 15 -4 9024.44 8425.90 509.25 o 3 15 -4 5057.39 4581.85 1159.39 o 0 16 -4 16405.69 17275.04 1246.28 o 2 16 -4 12353.27 12014.68 1181.90 o 1 17 -4 4230.83 3977.94 317.02 o 0 18 -4 20667.31 19643.17 1423.75 o 2 18 -4 16134.16 15163.86 2010.89 o 1 19 -4 8989.36 8689.78 978.82 o 1 1 -3 115010.53 118342.32 3942.61 o 3 1 -3 51548.91 51509.79 2698.12 o 5 1 -3 18313.64 17733.26 986.79 o 0 2 -3 66790.21 66094.55 2758.16 o 2 2 -3 43089.01 44015.81 1372.33 o 4 2 -3 17919.26 18655.66 1143.73 o 1 3 -3 104109.43 107870.56 3611.79 o 3 3 -3 46001.50 44408.05 2129.59 o 0 4 -3 74330.30 76540.00 3939.54 o 2 4 -3 47396.74 46543.77 1986.82 o 4 4 -3 18423.60 18377.95 928.63 o 1 5 -3 156013.92 163318.98 6239.61 o 3 5 -3 74781.05 70314.77 3395.41 o 0 6 -3 950.79 1322.32 232.54 o 2 6 -3 437.25 529.27 147.40 o 4 6 -3 45.77 277.25 135.27 o 1 7 -3 30982.72 32539.52 1124.65 o 3 7 -3 14422.61 13789.29 764.33 o 0 8 -3 149390.11 150522.50 9599.80 o 2 8 -3 102216.20 103245.42 5132.99 o 4 8 -3 42519.55 44756.13 2309.69 o 1 9 -3 5343.58 6085.43 285.22 o 3 9 -3 2891.15 2609.55 394.65 o 0 10 -3 62707.31 63717.42 2821.48 o 2 10 -3 44009.69 44728.44 2174.59 o 4 10 -3 18606.36 17897.66 2132.06 o 1 11 -3 59418.49 59569.19 1883.20 o 3 11 -3 31926.39 33002.79 1958.70 o 0 12 -3 66550.56 69208.07 3422.68 o 2 12 -3 48674.41 48364.03 2602.09 o 4 12 -3 22154.66 23315.49 2669.65 o 1 13 -3 170.19 177.08 89.55 o 3 13 -3 116.03 73.88 288.63 o 0 14 -3 25350.68 25825.81 1491.56 o 2 14 -3 18847.81 19323.20 1389.09 o 1 15 -3 1661.51 866.75 320.09 o 3 15 -3 932.41 1150.73 584.47 o 0 16 -3 27544.89 26849.71 1648.21 o 2 16 -3 20990.63 20100.09 1560.83 o 1 17 -3 23423.60 23073.75 1067.23 o 0 18 -3 4351.93 3506.20 797.60 o 2 18 -3 3184.61 1602.19 1029.01 o 1 19 -3 41738.25 41916.67 3793.45 o 0 20 -3 5771.90 5971.17 1043.34 o 0 0 -2 25691.78 23665.20 1160.77 o 2 0 -2 16638.41 14905.59 718.37 o 4 0 -2 6880.99 7115.85 600.68 o 1 1 -2 855.64 1262.56 317.23 o 3 1 -2 225.53 489.76 167.03 o 5 1 -2 45.85 42.97 158.35 o 0 2 -2 1805.26 2169.94 206.34 o 2 2 -2 906.59 1289.38 115.27 o 4 2 -2 374.55 472.77 127.96 o 1 3 -2 178224.59 186412.44 6999.26 o 3 3 -2 77813.36 77736.04 2977.04 o 5 3 -2 25410.37 26871.59 2239.96 o 0 4 -2 119624.75 134685.64 6485.71 o 2 4 -2 67264.09 67779.38 2584.27 o 4 4 -2 24060.23 24454.97 1144.93 o 1 5 -2 717.48 738.90 57.68 o 3 5 -2 489.06 484.23 126.37 o 0 6 -2 205179.13 211782.38 13047.88 o 2 6 -2 131864.70 129040.95 6032.34 o 4 6 -2 50424.57 49892.22 2187.44 o 1 7 -2 77806.96 84422.48 2612.40 o 3 7 -2 36631.26 36632.01 1408.86 o 0 8 -2 4643.84 5109.37 277.56 o 2 8 -2 3095.30 3206.31 244.29 o 4 8 -2 1208.92 474.15 354.23 o 1 9 -2 43080.89 42920.23 1160.62 o 3 9 -2 22366.17 22449.11 1007.74 o 0 10 -2 59922.49 56724.46 3066.94 o 2 10 -2 42630.06 42305.68 1770.52 o 4 10 -2 18892.79 19412.65 1924.61 o 1 11 -2 25509.61 25445.42 767.45 o 3 11 -2 13816.63 14463.96 842.55 o 0 12 -2 26714.06 26774.62 1104.15 o 2 12 -2 19526.89 19370.94 1127.06 o 4 12 -2 8989.19 9940.80 1635.80 o 1 13 -2 91221.87 86860.78 3029.63 o 3 13 -2 52336.00 49787.48 3624.19 o 0 14 -2 75617.30 73491.16 3224.73 o 2 14 -2 56345.04 55933.09 3185.20 o 1 15 -2 43149.38 41730.15 1493.16 o 3 15 -2 24676.37 25610.15 2814.91 o 0 16 -2 32955.14 32838.93 2585.46 o 2 16 -2 25709.51 23240.49 3115.58 o 1 17 -2 20706.00 19991.74 1103.28 o 0 18 -2 7481.76 7172.79 861.55 o 2 18 -2 5731.14 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1487.84 o 0 4 12 6335.21 6134.85 800.24 o 2 4 12 5005.06 6160.72 583.66 o 1 5 12 40971.15 37982.69 1959.02 o 0 6 12 22397.68 20673.01 1940.00 o 2 6 12 17371.80 17887.56 999.86 o 1 7 12 4427.52 4799.64 526.60 o 0 8 12 3096.82 3048.30 676.81 o 1 9 12 6213.99 6234.48 660.45 o 0 10 12 13963.85 14348.90 1539.31 o 1 1 13 379.18 475.80 236.96 o 0 2 13 2551.99 2559.02 728.17 o 2 2 13 1920.24 2188.48 388.95 o 1 3 13 21912.48 22654.85 1379.45 o 0 4 13 12306.21 11640.25 1277.59 o 1 5 13 16175.59 15039.86 1066.97 o 0 6 13 3649.08 3261.74 707.12 o 1 7 13 11607.48 12352.64 999.46 o 0 8 13 33706.61 33110.23 3067.90 o 0 0 14 13595.22 13599.18 2015.64 o 0 2 14 15720.54 15680.99 1643.98 o