data_2240052 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.3862 _cell_length_b 10.3862 _cell_length_c 9.2089 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file wm5036Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' a2013086_NH4FeHPO3 in P-3c1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' 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 1 0 13741.36 12633.32 82.11 o -1 2 0 10.05 10.39 2.04 o 0 2 0 19.59 11.60 2.09 o -1 3 0 1837.24 1957.99 22.09 o 0 3 0 16694.86 16926.06 144.58 o -2 4 0 2150.53 2111.47 39.12 o -1 4 0 1186.11 966.44 35.43 o 0 4 0 19197.28 19721.78 386.38 o -2 5 0 361.78 329.13 11.49 o -1 5 0 7064.13 6976.17 66.07 o 0 5 0 660.69 658.06 61.58 o -3 6 0 2069.38 2007.88 121.69 o -2 6 0 747.18 829.73 21.20 o -1 6 0 1036.53 1116.11 43.69 o 0 6 0 5925.59 5806.96 116.70 o -3 7 0 3935.56 3773.10 69.05 o -2 7 0 4859.98 4785.99 153.05 o -1 7 0 5476.14 5288.27 100.50 o 0 7 0 3632.53 3551.90 107.15 o -4 8 0 2549.59 2485.68 80.35 o -3 8 0 2205.93 2292.12 87.45 o -2 8 0 486.48 509.33 44.08 o -1 8 0 306.37 376.47 29.27 o 0 8 0 541.74 532.80 44.90 o -4 9 0 1332.78 1285.73 49.25 o -3 9 0 944.36 1006.08 98.94 o -2 9 0 958.05 970.36 50.33 o -1 9 0 1817.91 1753.61 74.04 o 0 9 0 288.53 277.63 45.25 o -5 10 0 2435.70 2489.17 336.34 o -4 10 0 1868.33 1891.38 171.34 o -3 10 0 77.18 70.48 15.05 o -2 10 0 2822.00 2814.85 95.71 o -1 10 0 238.65 248.43 39.97 o 0 10 0 960.44 1012.61 103.06 o -5 11 0 120.14 91.31 15.46 o -4 11 0 7.49 12.82 6.48 o -3 11 0 240.27 313.98 81.64 o -2 11 0 1387.83 1336.50 168.86 o -1 11 0 248.36 352.72 71.96 o 0 11 0 323.77 344.74 70.96 o -6 12 0 346.67 435.48 166.74 o -5 12 0 401.39 369.84 43.94 o -4 12 0 247.01 225.95 28.33 o -3 12 0 179.88 152.02 25.86 o -2 12 0 127.22 119.58 25.25 o -1 12 0 214.48 249.10 58.13 o -6 13 0 165.56 57.09 33.51 o -5 13 0 1543.48 930.99 146.42 o -4 13 0 211.31 158.02 162.18 o -1 2 1 5367.13 5398.42 48.91 o -2 3 1 6957.77 7138.69 63.71 o -1 3 1 14966.42 14979.07 134.86 o -3 4 1 2645.45 2496.02 39.72 o -2 4 1 7330.83 7366.47 87.97 o -1 4 1 10044.84 10266.60 65.37 o -4 5 1 1380.08 1467.48 33.64 o -3 5 1 39.10 13.63 2.18 o -2 5 1 37.63 54.43 5.08 o -1 5 1 3618.91 3406.11 73.73 o -5 6 1 114.04 110.82 10.92 o -4 6 1 2276.59 2191.85 51.88 o -3 6 1 2895.92 2889.34 82.91 o -2 6 1 11967.76 12026.16 114.86 o -1 6 1 1127.51 1196.25 35.50 o -6 7 1 2160.13 2168.49 57.66 o -5 7 1 182.69 198.28 13.87 o -4 7 1 2308.45 2325.59 41.77 o -3 7 1 6963.79 6917.53 145.39 o -2 7 1 1406.28 1408.27 105.54 o -1 7 1 2856.37 2896.83 111.53 o -7 8 1 131.13 133.43 16.45 o -6 8 1 75.33 100.79 22.24 o -5 8 1 4953.19 4933.32 120.85 o -4 8 1 1451.99 1475.43 47.63 o -3 8 1 442.31 471.32 24.11 o -2 8 1 13.62 18.41 5.20 o -1 8 1 572.93 528.59 41.14 o -8 9 1 25.68 16.19 6.22 o -7 9 1 534.05 526.84 36.95 o -6 9 1 2736.70 2678.11 148.65 o -5 9 1 572.20 608.44 81.18 o -4 9 1 322.52 318.76 41.66 o -3 9 1 249.76 245.63 23.35 o -2 9 1 1925.23 1866.29 70.43 o -1 9 1 15.68 109.70 17.60 o -9 10 1 890.32 894.31 45.62 o -8 10 1 135.33 111.50 18.76 o -7 10 1 17.24 11.63 8.32 o -6 10 1 200.71 227.73 37.63 o -5 10 1 102.16 82.50 14.77 o -4 10 1 398.02 426.45 39.40 o -3 10 1 197.40 262.29 49.36 o -2 10 1 1297.72 1343.92 67.62 o -1 10 1 91.06 80.91 15.14 o -10 11 1 88.16 79.76 17.30 o -9 11 1 585.18 621.39 44.08 o -8 11 1 81.75 58.84 21.37 o -7 11 1 1319.70 1278.05 71.46 o -6 11 1 16.91 7.38 7.73 o -5 11 1 1.63 25.38 7.02 o -4 11 1 1833.37 1949.30 130.22 o -3 11 1 343.74 308.77 86.07 o -2 11 1 331.36 326.05 35.01 o -1 11 1 89.52 72.74 17.52 o -11 12 1 224.36 108.99 51.73 o -10 12 1 201.82 159.26 60.12 o -9 12 1 526.38 634.55 53.35 o -8 12 1 355.36 392.67 42.30 o -7 12 1 43.46 78.44 16.36 o -6 12 1 228.88 250.85 34.85 o -5 12 1 48.17 24.86 11.21 o -4 12 1 83.98 98.31 20.92 o -3 12 1 50.95 19.12 10.89 o -2 12 1 166.69 147.61 36.14 o -1 12 1 308.17 193.24 60.05 o -9 13 1 28.23 36.18 33.83 o -8 13 1 41.27 40.50 28.63 o -7 13 1 31.96 40.97 12.76 o -6 13 1 32.47 8.32 13.76 o -5 13 1 50.15 30.61 83.39 o -4 13 1 47.83 102.59 54.26 o 0 0 2 21355.39 20945.53 291.92 o -1 1 2 1756.31 1785.52 37.23 o 0 1 2 1682.32 1761.88 28.44 o -2 2 2 13915.54 14131.63 189.02 o -1 2 2 23.25 49.53 3.56 o 0 2 2 41513.09 41925.67 365.38 o -3 3 2 8839.46 8734.30 147.56 o -2 3 2 1422.05 1526.50 45.78 o -1 3 2 14811.02 14528.87 119.76 o 0 3 2 12918.90 12826.61 225.83 o -4 4 2 1200.41 1498.01 49.52 o -3 4 2 889.90 800.69 21.94 o -2 4 2 1195.96 1298.55 22.86 o -1 4 2 150.34 126.51 7.75 o 0 4 2 12447.15 13038.99 170.62 o -5 5 2 4765.03 4780.07 99.82 o -4 5 2 2772.61 2736.59 66.45 o -3 5 2 8060.17 7776.02 71.83 o -2 5 2 1067.57 1074.43 32.23 o -1 5 2 256.42 287.09 16.08 o 0 5 2 16719.00 16215.16 414.43 o -6 6 2 6576.16 6490.82 227.40 o -5 6 2 1105.39 1046.35 57.79 o -4 6 2 15325.57 15299.25 184.77 o -3 6 2 5154.38 5122.68 123.68 o -2 6 2 1648.56 1691.43 63.09 o -1 6 2 2767.07 2726.36 59.49 o 0 6 2 953.07 1161.38 75.38 o -7 7 2 609.87 534.19 39.83 o -6 7 2 10791.86 10558.34 135.59 o -5 7 2 1859.19 1971.21 63.55 o -4 7 2 370.58 397.91 19.78 o -3 7 2 3079.40 2977.45 70.52 o -2 7 2 4730.37 4655.55 78.04 o -1 7 2 1434.31 1627.67 68.18 o 0 7 2 2555.67 2614.43 119.09 o -8 8 2 822.57 856.50 61.75 o -7 8 2 275.82 298.18 21.88 o -6 8 2 1373.62 1270.09 40.53 o -5 8 2 473.35 445.55 23.49 o -4 8 2 34.49 19.61 6.09 o -3 8 2 294.63 313.36 26.14 o -2 8 2 235.95 280.75 21.92 o -1 8 2 85.33 81.79 13.21 o 0 8 2 3467.91 3720.05 300.07 o -9 9 2 425.50 412.30 44.96 o -8 9 2 134.88 146.93 17.72 o -7 9 2 1289.08 1261.87 68.64 o -6 9 2 125.04 181.15 33.20 o -5 9 2 112.51 89.52 12.72 o -4 9 2 1140.69 1129.95 40.93 o -3 9 2 261.89 263.58 22.24 o -2 9 2 492.25 519.37 34.70 o -1 9 2 1426.82 1481.61 89.20 o 0 9 2 455.63 455.51 53.07 o -10 10 2 1036.27 979.15 83.43 o -9 10 2 732.72 687.89 70.43 o -8 10 2 482.37 458.72 34.83 o -7 10 2 423.17 401.35 55.68 o -6 10 2 3942.74 3815.53 248.12 o -5 10 2 2017.71 2015.79 78.34 o -4 10 2 2092.70 2152.19 100.09 o -3 10 2 136.38 205.96 21.58 o -2 10 2 2313.58 2528.33 144.49 o -1 10 2 62.74 89.14 15.91 o 0 10 2 294.90 259.64 46.63 o -11 11 2 1014.57 904.92 104.22 o -10 11 2 508.22 520.61 93.04 o -9 11 2 200.99 162.79 23.49 o -8 11 2 227.43 255.40 44.76 o -7 11 2 319.96 362.35 37.80 o -6 11 2 575.94 509.60 40.65 o -5 11 2 976.42 971.94 53.44 o -4 11 2 256.05 344.16 43.72 o -3 11 2 765.99 1024.84 153.24 o -2 11 2 1197.45 1237.69 121.86 o -1 11 2 84.29 93.25 22.46 o 0 11 2 2127.61 1991.16 156.14 o -10 12 2 51.48 66.40 17.36 o -9 12 2 63.24 29.24 10.55 o -8 12 2 139.41 77.31 27.14 o -7 12 2 121.61 118.89 20.18 o -6 12 2 214.94 134.20 31.57 o -5 12 2 265.03 332.25 76.01 o -4 12 2 1270.31 1428.52 96.93 o -3 12 2 132.58 117.81 41.46 o -2 12 2 5.03 -4.28 12.52 o -8 13 2 767.61 405.67 139.20 o -7 13 2 2.05 12.48 19.83 o -6 13 2 1.52 34.71 30.81 o -5 13 2 1476.80 2031.83 280.35 o -1 2 3 16943.88 16803.58 72.96 o -2 3 3 2291.50 2164.30 28.31 o -1 3 3 2563.82 2412.13 35.51 o -3 4 3 674.87 681.25 19.74 o -2 4 3 7508.63 7994.24 63.63 o -1 4 3 4426.02 4465.77 62.76 o -4 5 3 163.63 209.92 18.44 o -3 5 3 2860.44 2862.35 42.72 o -2 5 3 4028.23 4029.52 49.66 o -1 5 3 17.03 23.86 3.82 o -5 6 3 16.55 32.61 5.45 o -4 6 3 4989.11 4981.71 65.45 o -3 6 3 180.55 208.31 11.61 o -2 6 3 3353.86 3370.51 61.31 o -1 6 3 173.78 180.34 15.08 o -6 7 3 2216.77 2186.26 61.36 o -5 7 3 2205.56 2072.86 44.40 o -4 7 3 50.73 49.93 6.30 o -3 7 3 177.85 172.29 13.19 o -2 7 3 203.09 180.53 15.67 o -1 7 3 989.17 1045.60 42.73 o -7 8 3 407.96 345.62 22.37 o -6 8 3 1758.94 1765.04 48.31 o -5 8 3 127.97 131.19 13.69 o -4 8 3 25.47 18.74 6.30 o -3 8 3 1474.23 1392.57 64.19 o -2 8 3 341.58 370.39 23.25 o -1 8 3 639.03 651.20 36.79 o -8 9 3 1497.88 1453.67 56.85 o -7 9 3 1212.39 1237.84 69.12 o -6 9 3 576.05 562.81 51.39 o -5 9 3 671.16 682.94 48.92 o -4 9 3 324.74 313.42 22.15 o -3 9 3 335.57 450.41 52.49 o -2 9 3 3148.00 3493.03 216.38 o -1 9 3 3439.46 3663.48 149.22 o -9 10 3 489.21 422.68 36.28 o -8 10 3 286.41 227.03 25.44 o -7 10 3 930.75 905.45 58.65 o -6 10 3 944.70 913.21 80.34 o -5 10 3 1286.05 1382.49 146.14 o -4 10 3 940.56 1058.34 54.52 o -3 10 3 299.91 288.55 26.21 o -2 10 3 27.35 43.39 9.64 o -1 10 3 429.12 423.50 37.09 o -10 11 3 138.60 151.92 37.31 o -9 11 3 1377.92 1324.68 63.55 o -8 11 3 46.13 52.06 16.29 o -7 11 3 342.00 323.18 33.66 o -6 11 3 48.34 47.77 18.99 o -5 11 3 18.46 19.19 8.35 o -4 11 3 151.72 175.18 26.33 o -3 11 3 39.05 22.42 9.16 o -2 11 3 1169.93 1272.22 71.23 o -1 11 3 72.58 116.57 20.56 o -10 12 3 42.53 121.90 28.97 o -9 12 3 925.89 881.80 58.36 o -8 12 3 6.13 17.92 9.31 o -7 12 3 834.49 1273.51 86.29 o -6 12 3 851.37 1361.09 88.16 o -5 12 3 183.05 182.47 55.86 o -4 12 3 2.34 0.62 9.87 o -3 12 3 869.02 895.20 65.46 o -2 12 3 33.58 126.56 36.24 o -7 13 3 19.06 16.88 19.40 o 0 0 4 2928.04 3302.81 163.28 o -1 1 4 336.38 211.86 10.65 o 0 1 4 185.76 97.65 7.56 o -2 2 4 5149.69 5347.90 90.98 o -1 2 4 2145.87 2071.17 33.24 o 0 2 4 17918.39 18350.80 225.12 o -3 3 4 517.67 575.02 37.86 o -2 3 4 2720.30 2870.01 35.20 o -1 3 4 5259.64 5454.45 57.16 o 0 3 4 5970.35 5777.70 115.31 o -4 4 4 17632.39 17870.31 419.74 o -3 4 4 6325.69 6450.74 64.51 o -2 4 4 5470.82 5396.97 80.62 o -1 4 4 3038.95 3105.77 52.26 o 0 4 4 8270.61 8342.82 144.25 o -5 5 4 7092.25 6792.81 128.28 o -4 5 4 3624.70 3689.00 50.03 o -3 5 4 9683.87 9701.51 80.72 o -2 5 4 1373.45 1451.73 34.08 o -1 5 4 4325.78 4421.16 158.09 o 0 5 4 16533.21 16266.65 240.91 o -6 6 4 1868.74 1896.98 67.24 o -5 6 4 63.08 88.70 11.43 o -4 6 4 4274.23 4292.98 87.11 o -3 6 4 446.33 434.81 26.85 o -2 6 4 366.37 405.82 21.00 o -1 6 4 78.60 62.85 9.21 o 0 6 4 248.08 283.33 39.43 o -7 7 4 339.12 364.25 35.59 o -6 7 4 332.49 330.35 23.00 o -5 7 4 442.79 460.48 24.00 o -4 7 4 306.91 290.42 17.81 o -3 7 4 34.24 43.73 6.88 o -2 7 4 247.70 260.13 17.24 o -1 7 4 162.07 169.09 17.64 o 0 7 4 1265.90 1422.79 109.83 o -8 8 4 779.25 670.01 74.62 o -7 8 4 101.51 114.56 15.94 o -6 8 4 4339.74 4113.72 99.39 o -5 8 4 508.84 552.88 30.30 o -4 8 4 3310.22 3303.79 107.38 o -3 8 4 5933.42 5915.36 147.83 o -2 8 4 382.74 411.79 27.45 o -1 8 4 621.21 800.22 83.45 o 0 8 4 8820.70 9372.83 661.02 o -9 9 4 549.63 514.08 58.84 o -8 9 4 1087.49 1130.60 80.72 o -7 9 4 2307.45 2479.55 91.39 o -6 9 4 1710.18 1552.82 49.10 o -5 9 4 978.45 1030.20 62.67 o -4 9 4 1770.67 1754.16 56.16 o -3 9 4 1108.81 1227.40 59.10 o -2 9 4 1416.21 1428.89 52.13 o -1 9 4 474.53 455.84 42.23 o 0 9 4 1490.54 1684.88 233.29 o -10 10 4 933.73 981.67 76.06 o -9 10 4 462.44 551.79 50.88 o -8 10 4 83.88 110.39 21.34 o -7 10 4 997.90 1062.28 70.44 o -6 10 4 54.39 54.56 11.00 o -5 10 4 917.87 904.99 40.88 o -4 10 4 123.26 133.39 15.95 o -3 10 4 193.59 201.66 21.48 o -2 10 4 28.32 21.32 7.65 o -1 10 4 42.60 30.01 7.56 o 0 10 4 81.11 57.41 24.87 o -11 11 4 799.50 466.96 129.35 o -10 11 4 378.51 350.47 39.30 o -9 11 4 273.54 222.50 33.25 o -8 11 4 81.84 56.91 29.87 o -7 11 4 1146.25 1202.48 105.23 o -6 11 4 310.19 342.05 91.97 o -5 11 4 196.54 188.99 25.48 o -4 11 4 104.60 74.63 16.10 o -3 11 4 358.86 421.84 35.48 o -2 11 4 194.56 232.41 38.64 o -1 11 4 61.04 42.58 12.77 o 0 11 4 350.67 219.52 56.44 o -9 12 4 105.15 70.63 15.75 o -8 12 4 13.34 10.49 9.49 o -7 12 4 52.15 40.42 9.03 o -6 12 4 1175.50 1288.51 136.13 o -5 12 4 479.83 488.13 114.98 o -4 12 4 95.11 49.16 16.63 o -3 12 4 466.90 347.31 69.89 o -1 2 5 3942.83 3966.67 48.62 o -2 3 5 9649.40 9743.66 78.07 o -1 3 5 881.12 855.51 31.78 o -3 4 5 2007.05 2045.16 40.40 o -2 4 5 574.44 530.20 17.15 o -1 4 5 4495.39 4516.38 56.95 o -4 5 5 7562.81 7469.30 79.32 o -3 5 5 171.16 161.41 11.52 o -2 5 5 843.19 841.29 27.50 o -1 5 5 755.75 782.38 34.76 o -5 6 5 469.66 480.97 27.30 o -4 6 5 6910.69 6683.39 93.98 o -3 6 5 10.55 12.56 4.39 o -2 6 5 781.09 798.90 32.57 o -1 6 5 420.47 402.64 25.75 o -6 7 5 3022.98 2954.05 70.26 o -5 7 5 371.65 404.41 28.96 o -4 7 5 1415.85 1342.84 41.71 o -3 7 5 1497.04 1492.10 45.08 o -2 7 5 406.41 348.78 23.73 o -1 7 5 1087.25 1188.77 50.15 o -7 8 5 148.19 102.89 15.97 o -6 8 5 771.27 718.77 33.97 o -5 8 5 1133.20 1067.16 39.11 o -4 8 5 823.60 774.78 33.18 o -3 8 5 992.30 1028.00 44.78 o -2 8 5 240.34 228.92 22.00 o -1 8 5 1706.90 1774.39 68.37 o -8 9 5 38.34 82.64 12.92 o -7 9 5 1268.32 1236.78 48.57 o -6 9 5 546.61 515.60 30.61 o -5 9 5 146.46 115.85 13.64 o -4 9 5 1111.89 1051.89 104.51 o -3 9 5 2692.32 2973.20 104.96 o -2 9 5 484.79 552.97 59.23 o -1 9 5 31.05 44.15 7.63 o -9 10 5 93.53 76.45 14.36 o -8 10 5 492.88 496.09 40.30 o -7 10 5 9.30 33.53 14.55 o -6 10 5 80.81 48.84 9.96 o -5 10 5 4.46 13.12 9.13 o -4 10 5 399.69 426.66 32.63 o -3 10 5 44.37 31.24 10.54 o -2 10 5 61.64 68.28 13.73 o -1 10 5 580.68 683.59 48.58 o -10 11 5 181.06 159.23 30.45 o -9 11 5 42.74 28.95 7.78 o -8 11 5 332.94 304.34 52.61 o -7 11 5 669.29 651.82 52.40 o -6 11 5 42.26 25.88 14.66 o -5 11 5 490.92 498.18 37.44 o -4 11 5 439.74 414.02 39.51 o -3 11 5 87.15 68.79 16.27 o -2 11 5 156.92 169.34 24.72 o -1 11 5 25.62 10.48 13.43 o -8 12 5 22.55 -4.15 13.03 o -7 12 5 15.82 50.26 21.22 o -6 12 5 543.00 612.65 86.74 o -5 12 5 21.28 8.54 19.88 o -4 12 5 251.93 349.57 121.65 o 0 0 6 12302.30 12437.37 378.14 o -1 1 6 70.24 84.60 11.68 o 0 1 6 99.76 110.32 14.44 o -2 2 6 10805.29 11467.10 274.92 o -1 2 6 13503.33 13889.60 127.16 o 0 2 6 1131.71 1046.40 46.09 o -3 3 6 429.73 435.18 31.86 o -2 3 6 4888.40 4844.50 68.69 o -1 3 6 3477.01 3511.86 62.22 o 0 3 6 1750.69 1797.09 60.31 o -4 4 6 80.78 64.65 14.57 o -3 4 6 1246.24 1249.55 37.66 o -2 4 6 10926.17 11048.13 116.25 o -1 4 6 696.19 742.72 38.73 o 0 4 6 551.50 574.14 50.54 o -5 5 6 1652.46 1682.66 67.47 o -4 5 6 676.21 669.33 29.31 o -3 5 6 2545.43 2439.60 59.98 o -2 5 6 2766.44 2820.97 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