# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SrTeO3 at 583K in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1485.18 _exptl_crystal_F_000 2736.00 _reflns_d_resolution_high 0.8211 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' _cell_length_a 28.2620 _cell_length_b 5.9350 _cell_length_c 15.4339 _cell_angle_alpha 90.000 _cell_angle_beta 122.210 _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 1 -7 0 959.42 1923.35 7693.39 o 3 -7 0 1336.91 1836.11 7341.14 o 5 -7 0 2807.63 1798.36 7196.75 o 7 -7 0 1153.38 2736.84 10949.02 o 0 -6 0 239175.05 250622.23 6356.53 o 2 -6 0 7569.34 6711.27 7381.74 o 4 -6 0 1134.13 3769.36 955.10 o 6 -6 0 4433.61 6828.60 11035.13 o 8 -6 0 167051.78 176496.48 4076.24 o 10 -6 0 8261.64 9546.43 8142.88 o 12 -6 0 2016.84 1574.34 6289.12 o 14 -6 0 2142.75 3606.50 7089.48 o 16 -6 0 24103.50 21344.10 1699.68 o 1 -5 0 2656.32 3084.69 858.05 o 3 -5 0 784.30 2064.98 8266.49 o 5 -5 0 5565.33 8008.85 7157.23 o 7 -5 0 2069.50 1622.14 6483.63 o 9 -5 0 12546.59 11215.76 1364.48 o 11 -5 0 2789.49 2198.61 8794.46 o 13 -5 0 13155.79 13786.21 1318.31 o 15 -5 0 7443.08 4073.79 6146.11 o 17 -5 0 23507.58 25778.97 1393.15 o 19 -5 0 5558.39 5117.51 6766.25 o 21 -5 0 8928.52 6572.90 6642.09 o 0 -4 0 1113396.88 1179324.88 33904.48 o 2 -4 0 17586.71 22869.13 1200.51 o 4 -4 0 356.69 12573.98 5552.58 o 6 -4 0 15379.68 14603.64 1101.29 o 8 -4 0 465106.97 498911.41 14922.25 o 10 -4 0 17884.97 22686.92 1309.11 o 12 -4 0 7504.65 5504.20 7308.19 o 14 -4 0 4476.90 2389.94 9559.78 o 16 -4 0 79754.13 79204.86 2450.54 o 18 -4 0 2266.66 1490.39 5961.56 o 20 -4 0 2446.39 2152.42 8601.46 o 22 -4 0 6957.34 3810.01 6117.77 o 24 -4 0 2831.61 1954.81 7817.61 o 1 -3 0 2461.66 1088.72 4358.16 o 3 -3 0 964.98 1175.81 4704.90 o 5 -3 0 7416.96 5891.21 972.26 o 7 -3 0 6909.95 4369.78 5482.00 o 9 -3 0 34586.39 34566.50 1460.16 o 11 -3 0 3591.10 8843.37 2572.80 o 13 -3 0 23271.37 23240.95 1431.84 o 15 -3 0 11291.83 4253.36 6611.58 o 17 -3 0 45271.95 39990.88 1696.15 o 19 -3 0 15030.52 15383.84 982.30 o 21 -3 0 21944.70 23362.20 1129.37 o 23 -3 0 7513.62 5076.96 5645.27 o 25 -3 0 24891.32 25100.05 1228.29 o 0 -2 0 2205773.50 2053834.13 54441.20 o 2 -2 0 929.46 2198.57 4082.59 o 4 -2 0 1956.43 3401.27 3551.16 o 6 -2 0 11156.68 11314.42 1085.10 o 8 -2 0 1520255.25 1607842.38 49871.91 o 10 -2 0 26559.04 23568.11 1631.42 o 12 -2 0 6861.53 9301.19 965.54 o 14 -2 0 6266.71 3176.37 5346.12 o 16 -2 0 130973.56 128867.11 3798.43 o 18 -2 0 1372.03 3234.28 6073.33 o 20 -2 0 8530.70 4113.87 6010.17 o 22 -2 0 12039.86 3939.90 6002.95 o 24 -2 0 7386.48 1390.32 5567.87 o 26 -2 0 11031.67 8010.47 891.33 o 1 -1 0 4692.62 5671.33 786.63 o 3 -1 0 4931.75 6389.08 929.92 o 5 -1 0 9485.14 10829.89 1044.38 o 7 -1 0 8472.47 8526.71 1019.05 o 9 -1 0 52677.74 54399.16 2250.53 o 11 -1 0 8225.55 8943.07 918.04 o 13 -1 0 39744.73 40602.88 1415.09 o 15 -1 0 19614.78 20012.87 1085.34 o 17 -1 0 72534.30 77005.73 1889.46 o 19 -1 0 23729.79 22946.35 1182.61 o 21 -1 0 32662.89 29838.85 1252.43 o 23 -1 0 8233.75 5706.71 6284.96 o 25 -1 0 39037.51 34432.77 1316.85 o 27 -1 0 9751.31 6584.88 6133.48 o 6 0 0 76425.77 91807.80 4794.36 o 8 0 0 1326641.00 1364780.88 39559.80 o 10 0 0 30897.84 33602.05 2665.41 o 12 0 0 19561.96 15842.46 1863.14 o 14 0 0 1702.93 1284.58 5139.96 o 16 0 0 229535.88 241283.39 7526.73 o 18 0 0 154.11 4636.95 7317.68 o 20 0 0 12316.63 10560.52 1227.78 o 22 0 0 7098.65 3882.83 6283.03 o 24 0 0 8025.93 9009.59 1121.87 o 26 0 0 14369.12 8435.62 6273.57 o 28 0 0 412.56 1565.97 6260.59 o -7 -7 1 3329.11 1826.41 7300.68 o -5 -7 1 6564.50 2691.46 10762.56 o -3 -7 1 925.56 6405.66 8330.65 o -1 -7 1 1346.61 1653.32 6616.58 o 1 -7 1 1139.13 5447.34 6463.37 o 3 -7 1 10171.49 9551.97 7678.81 o 5 -7 1 1257.57 1566.04 6265.79 o -16 -6 1 24674.11 23818.05 1716.25 o -14 -6 1 3114.21 2583.97 10339.16 o -12 -6 1 10358.89 8761.55 1209.29 o -10 -6 1 2327.86 1543.08 6165.74 o -8 -6 1 29755.35 34129.97 1627.91 o -6 -6 1 1894.81 1753.84 7010.43 o -4 -6 1 239.10 6846.75 9520.91 o -2 -6 1 2600.06 2481.17 846.87 o 0 -6 1 2181.54 2587.17 10348.68 o 2 -6 1 4367.76 3644.89 983.28 o 4 -6 1 2146.78 5823.17 10653.30 o 6 -6 1 11609.49 7801.80 10658.89 o 8 -6 1 624.52 1378.27 5519.67 o 10 -6 1 15030.16 15408.21 1217.83 o 12 -6 1 2943.10 1730.86 6930.04 o 14 -6 1 7164.18 2093.61 8376.08 o -21 -5 1 9967.02 9074.12 7143.32 o -19 -5 1 9243.75 1602.94 6405.16 o -17 -5 1 14357.05 16090.22 1504.54 o -15 -5 1 27326.34 26121.43 1878.42 o -13 -5 1 5761.26 4643.42 8517.60 o -11 -5 1 5402.42 2027.67 8112.32 o -9 -5 1 8017.99 10202.75 8070.93 o -7 -5 1 19910.99 21195.00 1365.19 o -5 -5 1 13466.63 14195.17 1196.53 o -3 -5 1 3726.64 3394.55 13578.20 o -1 -5 1 2886.10 1582.72 6335.81 o 1 -5 1 5508.06 4131.28 6636.73 o 3 -5 1 24226.23 24467.35 1258.42 o 5 -5 1 1934.26 1987.73 7945.97 o 7 -5 1 3191.62 1429.56 5713.30 o 9 -5 1 23762.49 13866.75 11378.35 o 11 -5 1 2847.59 1417.98 5668.63 o 13 -5 1 6979.50 6885.62 7417.69 o 15 -5 1 1643.85 1373.41 5487.04 o 17 -5 1 7435.25 1535.25 6142.65 o 19 -5 1 5938.99 1600.99 6403.97 o -24 -4 1 12857.53 12728.42 1006.74 o -22 -4 1 12076.65 11291.55 1011.68 o -20 -4 1 27442.25 28322.66 1218.73 o -18 -4 1 4343.90 2939.98 11759.92 o -16 -4 1 97044.01 91827.59 2726.83 o -14 -4 1 3473.64 1544.89 6174.62 o -12 -4 1 23983.95 26712.03 1515.80 o -10 -4 1 5080.47 5106.45 1065.77 o -8 -4 1 58060.04 61083.48 1839.29 o -6 -4 1 664.78 1034.13 4134.89 o -4 -4 1 1554.04 1302.65 5208.94 o -2 -4 1 5714.31 5995.60 594.58 o 0 -4 1 9229.77 7715.48 820.66 o 2 -4 1 13975.63 15252.23 977.58 o 4 -4 1 10966.01 10226.35 5018.41 o 6 -4 1 40262.17 49325.18 1531.19 o 8 -4 1 2654.00 1890.70 7566.08 o 10 -4 1 31849.29 33166.36 1541.39 o 12 -4 1 823.86 1383.24 5537.90 o 14 -4 1 17447.53 17171.71 1559.42 o 16 -4 1 419.52 1299.22 5190.29 o 18 -4 1 33376.82 31832.82 1229.03 o 20 -4 1 542.68 4235.24 5455.42 o 22 -4 1 954.23 1483.68 5939.66 o -27 -3 1 7464.05 4608.96 6962.85 o -25 -3 1 14136.48 14122.03 1043.09 o -23 -3 1 35971.67 37181.04 1366.14 o -21 -3 1 38322.68 36293.39 1351.66 o -19 -3 1 27470.67 27169.00 1529.09 o -17 -3 1 24763.34 25376.28 1715.39 o -15 -3 1 93417.57 89384.15 3153.45 o -13 -3 1 16863.79 17553.58 1394.92 o -11 -3 1 18650.47 21716.04 1266.65 o -9 -3 1 16436.76 17885.00 1235.21 o -7 -3 1 35836.59 37093.92 1854.12 o -5 -3 1 18016.41 18998.60 1311.56 o -3 -3 1 10538.79 10961.05 1036.92 o -1 -3 1 1408.19 2305.63 540.18 o 1 -3 1 1739.40 1179.21 4713.54 o 3 -3 1 59171.59 61496.02 2248.42 o 5 -3 1 3572.72 5990.91 5229.90 o 7 -3 1 4029.27 7631.68 2241.90 o 9 -3 1 80558.18 84356.47 2633.03 o 11 -3 1 2984.42 826.80 3302.27 o 13 -3 1 13263.38 11015.19 7560.48 o 15 -3 1 8878.89 8956.50 1239.02 o 17 -3 1 16991.31 17019.83 962.67 o 19 -3 1 24112.77 27295.71 1132.85 o 21 -3 1 18531.59 16501.40 1053.28 o 23 -3 1 1586.18 4741.02 6349.91 o 25 -3 1 353.20 1556.09 6227.64 o -28 -2 1 13504.95 13961.32 1039.73 o -26 -2 1 327.17 1597.25 6384.07 o -24 -2 1 29953.08 30186.51 1266.77 o -22 -2 1 17110.87 15484.68 1048.36 o -20 -2 1 47772.38 47205.36 1471.81 o -18 -2 1 4078.73 1320.98 5277.35 o -16 -2 1 167791.45 161708.53 5030.76 o -14 -2 1 12533.01 11102.31 1106.11 o -12 -2 1 46823.48 47246.49 1960.26 o -10 -2 1 13439.73 15803.14 1358.84 o -8 -2 1 245868.28 267412.63 10634.00 o -6 -2 1 4729.82 7151.09 5004.11 o -4 -2 1 588.70 913.96 3664.07 o -2 -2 1 3825.97 2699.40 586.56 o 0 -2 1 2150.33 1744.39 507.34 o 2 -2 1 5302.66 4729.68 720.16 o 4 -2 1 12822.16 12528.64 974.91 o 6 -2 1 82905.05 84018.93 3731.62 o 8 -2 1 8895.85 8249.51 1283.99 o 10 -2 1 67172.41 69489.74 2867.57 o 12 -2 1 10230.98 11284.67 992.17 o 14 -2 1 48670.88 50381.24 1839.83 o 16 -2 1 160.05 1086.78 4345.49 o 18 -2 1 75024.98 73158.26 1666.45 o 20 -2 1 588.53 1738.90 6952.30 o 22 -2 1 1449.19 1460.68 5842.70 o 24 -2 1 4273.23 1337.36 5351.10 o 26 -2 1 26408.03 15325.72 7086.60 o -29 -1 1 16325.09 16211.09 1086.01 o -27 -1 1 12727.46 11329.88 6244.95 o -25 -1 1 19035.48 18361.75 1059.93 o -23 -1 1 56885.90 60288.41 1706.95 o -21 -1 1 57640.95 56706.64 1580.28 o -19 -1 1 45854.50 45857.16 1579.52 o -17 -1 1 40738.09 39910.80 1435.71 o -15 -1 1 169477.53 176722.59 5401.60 o -13 -1 1 79718.13 87767.67 3136.69 o -11 -1 1 58522.21 67115.45 2928.95 o -9 -1 1 13971.94 14026.88 1201.22 o -7 -1 1 93383.65 95264.33 4592.69 o -5 -1 1 21450.72 19337.92 1550.41 o -3 -1 1 2173.72 1173.11 4699.04 o -1 -1 1 1027.96 1383.61 1647.15 o 1 -1 1 18627.43 19184.70 1165.32 o 3 -1 1 113258.17 117532.87 6356.69 o 5 -1 1 8.89 737.69 2950.75 o 7 -1 1 5436.11 8898.95 3968.27 o 9 -1 1 77632.68 73551.88 2691.51 o 11 -1 1 243.80 818.39 3266.98 o 13 -1 1 13262.63 13617.89 949.63 o 15 -1 1 14071.39 16584.28 947.91 o 17 -1 1 33717.34 38487.11 1264.47 o 19 -1 1 42083.29 42339.37 1330.95 o 21 -1 1 23784.07 23728.21 1101.57 o 23 -1 1 3159.57 1416.35 5662.12 o 25 -1 1 1066.69 2389.39 9555.90 o 27 -1 1 35440.23 34954.01 1314.69 o -30 0 1 4739.31 1658.54 6634.14 o -28 0 1 15737.63 15799.15 1062.95 o -26 0 1 6.70 1453.97 5817.52 o -24 0 1 33508.04 33429.67 1352.96 o -22 0 1 30246.85 27609.27 1229.17 o -20 0 1 64528.02 64486.66 1793.23 o -18 0 1 6992.56 5318.28 5089.27 o -16 0 1 301214.53 323926.78 10939.42 o -14 0 1 2827.77 6234.29 5110.97 o -12 0 1 38826.31 39617.32 1354.93 o -10 0 1 18691.68 18369.07 1027.02 o -8 0 1 170771.36 186500.44 8038.71 o -6 0 1 2263.85 1029.73 4128.82 o -4 0 1 2088.11 5019.75 899.80 o 2 0 1 12440.22 17886.72 1222.90 o 4 0 1 25739.57 26690.99 1616.08 o 6 0 1 176624.91 189486.61 8672.70 o 8 0 1 17170.86 16981.84 898.04 o 10 0 1 61549.27 73113.12 2300.96 o 12 0 1 107.76 749.22 3001.83 o 14 0 1 49208.75 51956.93 1634.09 o 16 0 1 3.23 854.60 3423.33 o 18 0 1 75935.25 78593.06 2218.55 o 20 0 1 761.10 1370.06 5485.18 o 22 0 1 992.38 1827.86 7306.51 o 24 0 1 4815.81 2417.90 9664.99 o 26 0 1 40227.81 34500.01 1306.87 o 28 0 1 135.22 2460.07 9838.64 o -7 -7 2 1549.91 2084.78 8349.02 o -5 -7 2 316.08 2190.04 8761.82 o -3 -7 2 698.57 1409.56 5634.94 o -1 -7 2 1592.55 2288.99 9151.01 o 1 -7 2 1862.12 1518.33 6073.31 o 3 -7 2 2457.04 3188.25 6197.00 o -16 -6 2 9845.47 5153.20 9095.53 o -14 -6 2 2196.63 1936.65 7741.66 o -12 -6 2 6314.47 9112.20 1169.50 o -10 -6 2 4704.88 3590.56 6907.72 o -8 -6 2 13921.78 10528.46 10782.24 o -6 -6 2 2580.54 2084.93 8331.49 o -4 -6 2 838.55 2958.82 4792.28 o -2 -6 2 6434.21 7526.20 812.09 o 0 -6 2 3221.73 1760.56 7043.91 o 2 -6 2 1854.14 1371.78 5485.48 o 4 -6 2 4868.00 1950.13 7798.88 o 6 -6 2 2478.39 1266.43 5059.11 o 8 -6 2 1825.48 2679.32 5322.41 o 10 -6 2 2509.43 1908.69 7639.68 o 12 -6 2 12762.90 7147.66 8755.80 o -21 -5 2 386.29 2069.85 8281.03 o -19 -5 2 785.49 2687.40 10747.96 o -17 -5 2 24563.47 23357.81 1516.96 o -15 -5 2 3198.55 1875.85 7501.75 o -13 -5 2 10032.25 7720.73 9793.43 o -11 -5 2 4267.09 2594.12 10369.89 o -9 -5 2 16598.87 10777.10 10961.72 o -7 -5 2 7205.40 6795.54 7932.25 o -5 -5 2 618.36 2107.77 8429.41 o -3 -5 2 6387.75 6475.67 682.00 o -1 -5 2 6401.76 1261.86 5044.14 o 1 -5 2 3504.79 1966.53 7866.12 o 3 -5 2 13626.82 14277.51 1112.47 o 5 -5 2 7633.52 6411.80 9022.99 o 7 -5 2 2539.41 2228.23 8921.17 o 9 -5 2 25800.05 27145.51 1609.60 o 11 -5 2 19378.09 21072.39 1472.08 o 13 -5 2 19826.57 17873.99 1386.33 o 15 -5 2 1027.57 1542.97 6166.94 o 17 -5 2 16781.62 19082.56 1059.68 o -26 -4 2 5711.95 4353.24 7248.82 o -24 -4 2 1915.39 5149.50 6384.59 o -22 -4 2 641.12 1549.53 6196.46 o -20 -4 2 21861.06 19198.97 1755.85 o -18 -4 2 4490.41 3356.73 6680.52 o -16 -4 2 25443.26 26217.44 1520.66 o -14 -4 2 2017.10 1597.44 6389.77 o -12 -4 2 11043.75 17771.21 4151.12 o -10 -4 2 7678.18 16857.96 5649.53 o -6 -4 2 4610.02 4963.13 4496.96 o -4 -4 2 2680.61 2719.04 2766.94 o -2 -4 2 5199.22 5958.41 630.93 o 0 -4 2 8713.81 8908.06 795.89 o 2 -4 2 155.51 3456.31 3673.66 o 4 -4 2 24281.92 26600.72 1222.47 o 6 -4 2 8889.56 9060.84 1044.66 o 8 -4 2 7548.92 8857.04 1151.61 o 10 -4 2 2081.67 3649.43 1034.23 o 12 -4 2 28010.31 25743.48 1504.43 o 14 -4 2 15347.04 15072.42 947.69 o 16 -4 2 16043.54 16089.17 982.29 o 18 -4 2 2278.02 3387.52 6453.92 o 20 -4 2 18937.37 16638.92 1044.98 o 22 -4 2 6990.31 6987.37 858.19 o -27 -3 2 894.65 3813.75 6543.98 o -25 -3 2 29417.20 29425.50 1286.40 o -23 -3 2 2065.04 1632.00 6531.28 o -21 -3 2 1176.58 2526.10 10106.05 o -19 -3 2 368.26 2491.40 9970.54 o -17 -3 2 65595.24 63176.33 2033.04 o -15 -3 2 10553.29 12812.76 9360.32 o -13 -3 2 35417.93 38601.54 1755.44 o -11 -3 2 16102.22 19827.19 1287.84 o -9 -3 2 20331.34 18875.35 1366.03 o -7 -3 2 38306.72 50270.33 2010.02 o -5 -3 2 2375.35 7749.30 6917.55 o -3 -3 2 7174.53 7026.65 594.89 o -1 -3 2 9576.65 9530.65 675.82 o 1 -3 2 1870.59 8071.70 5102.25 o 3 -3 2 54407.23 51752.72 2074.55 o 5 -3 2 7133.60 6075.22 743.13 o 7 -3 2 11660.46 10618.52 982.40 o 9 -3 2 76998.73 79801.12 2541.89 o 11 -3 2 65129.50 58213.72 2030.42 o 13 -3 2 51333.23 48396.18 1720.35 o 15 -3 2 3004.48 1362.03 5444.81 o 17 -3 2 37452.84 37714.96 1280.71 o 19 -3 2 11649.15 10975.49 916.13 o 21 -3 2 24106.42 22263.25 1101.37 o 23 -3 2 3344.00 5335.97 5955.20 o -28 -2 2 17851.54 16339.66 1094.36 o -26 -2 2 19892.16 19121.73 1140.71 o -24 -2 2 1391.23 1602.30 6410.83 o -22 -2 2 179.72 1570.90 6283.58 o -20 -2 2 27411.44 25399.30 1620.04 o -18 -2 2 3560.66 7912.50 4092.96 o -16 -2 2 68905.66 70830.64 2172.68 o -14 -2 2 897.21 7370.89 4130.07 o -12 -2 2 25170.08 26209.15 1593.09 o -10 -2 2 3874.76 1227.28 4914.06 o -8 -2 2 84341.09 96594.87 4530.33 o -6 -2 2 3286.69 3757.69 3994.92 o -4 -2 2 1948.95 2942.78 1228.74 o -2 -2 2 2760.51 4049.14 2375.45 o 0 -2 2 18781.21 18560.94 861.99 o 2 -2 2 5919.41 6178.38 4164.52 o 4 -2 2 9388.30 10209.87 934.76 o 6 -2 2 43231.34 42247.46 1995.71 o 8 -2 2 16165.17 16340.25 1204.04 o 10 -2 2 778.99 1142.84 4566.41 o 12 -2 2 105049.45 107742.31 3647.50 o 14 -2 2 43030.46 43483.35 1323.23 o 16 -2 2 30161.71 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