# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_final2 _shelx_title ' minasgeraisite-(Y) in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 142.84 _exptl_crystal_F_000 438.00 _reflns_d_resolution_high 0.7077 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.9940 _cell_length_b 7.7050 _cell_length_c 4.7640 _cell_angle_alpha 90.042 _cell_angle_beta 90.218 _cell_angle_gamma 90.034 _shelx_F_squared_multiplier 1.000 minasgeraisite-(Y) _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -3 -4 -6 225.80 204.53 34.82 o -2 -4 -6 891.82 827.72 49.93 o -1 -4 -6 1571.03 1622.94 55.96 o 0 -4 -6 978.80 927.99 45.85 o 1 -4 -6 663.20 653.22 41.22 o 2 -4 -6 1196.51 1192.95 51.10 o 3 -4 -6 180.59 196.73 30.27 o -4 -3 -6 1170.44 1177.44 56.13 o -3 -3 -6 622.98 673.34 43.93 o -2 -3 -6 2236.23 2127.17 97.18 o -1 -3 -6 379.81 385.58 32.75 o 0 -3 -6 693.78 677.05 41.18 o 1 -3 -6 129.60 129.89 26.54 o 2 -3 -6 1991.89 1802.10 58.04 o 3 -3 -6 319.55 302.06 32.36 o 4 -3 -6 600.48 517.26 38.61 o 5 -3 -6 229.73 171.57 29.75 o -5 -2 -6 2157.64 2062.56 69.18 o -4 -2 -6 193.15 231.97 47.41 o -3 -2 -6 211.56 233.49 47.49 o -2 -2 -6 167.20 132.79 26.79 o -1 -2 -6 1680.45 1592.67 53.85 o 0 -2 -6 147.70 120.26 25.12 o 1 -2 -6 2249.07 2150.36 62.88 o 2 -2 -6 215.83 219.75 28.90 o 3 -2 -6 117.47 99.22 25.81 o 4 -2 -6 756.29 683.03 42.16 o 5 -2 -6 2152.61 1883.35 61.23 o -6 -1 -6 306.29 370.65 56.35 o -5 -1 -6 115.93 106.52 45.68 o -4 -1 -6 443.95 371.80 57.02 o -3 -1 -6 2666.39 2484.98 101.72 o -2 -1 -6 454.95 553.56 36.34 o -1 -1 -6 578.19 515.01 35.21 o 0 -1 -6 59.41 20.06 23.52 o 1 -1 -6 156.98 151.18 27.10 o 2 -1 -6 849.19 733.86 33.92 o 3 -1 -6 2973.57 2814.81 59.69 o 4 -1 -6 912.15 831.83 36.19 o 5 -1 -6 370.70 322.24 27.54 o 6 -1 -6 261.85 255.46 26.44 o -6 0 -6 2337.08 2166.43 101.33 o -5 0 -6 172.21 85.29 45.93 o -4 0 -6 1390.86 1271.03 78.87 o -3 0 -6 35.14 -14.91 38.45 o -2 0 -6 1676.98 1628.13 54.50 o -1 0 -6 131.58 149.17 21.22 o 0 0 -6 6101.73 5842.32 92.78 o 1 0 -6 105.78 96.47 20.16 o 2 0 -6 328.21 313.84 25.75 o 3 0 -6 10.73 14.14 18.85 o 4 0 -6 919.41 828.66 35.48 o 5 0 -6 167.18 171.13 23.46 o 6 0 -6 1478.50 1371.73 52.56 o -6 1 -6 225.62 214.22 51.91 o -5 1 -6 93.32 82.08 45.55 o -4 1 -6 369.66 288.67 51.54 o -3 1 -6 3120.26 3007.83 75.18 o -2 1 -6 213.93 183.07 28.35 o -1 1 -6 948.89 849.78 43.93 o 0 1 -6 50.55 88.63 19.70 o 1 1 -6 103.03 93.67 20.10 o 2 1 -6 970.64 899.11 35.65 o 3 1 -6 2889.02 2689.97 58.25 o 4 1 -6 922.16 893.00 36.80 o 5 1 -6 490.10 446.13 34.94 o 6 1 -6 358.89 371.57 34.53 o -5 2 -6 1990.35 1900.55 96.91 o -4 2 -6 353.21 353.56 55.40 o -3 2 -6 163.95 174.82 29.40 o -2 2 -6 89.87 72.64 25.81 o -1 2 -6 1828.09 1702.75 56.96 o 0 2 -6 288.05 288.57 24.98 o 1 2 -6 2252.42 2087.39 50.56 o 2 2 -6 301.79 306.63 25.79 o 3 2 -6 125.77 81.77 21.33 o 4 2 -6 413.41 419.67 34.78 o 5 2 -6 2456.00 2322.59 67.55 o -4 3 -6 1221.81 1212.82 84.58 o -3 3 -6 502.60 427.24 37.44 o -2 3 -6 2556.04 2378.07 69.51 o -1 3 -6 338.38 308.29 33.50 o 0 3 -6 555.64 563.53 31.27 o 1 3 -6 170.41 192.04 24.02 o 2 3 -6 2080.80 1968.10 50.43 o 3 3 -6 253.99 220.64 29.73 o 4 3 -6 693.90 638.14 40.34 o 5 3 -6 214.25 199.19 29.92 o -3 4 -6 507.16 536.19 41.07 o -2 4 -6 910.60 884.18 48.37 o -1 4 -6 1571.34 1494.68 57.40 o 0 4 -6 893.60 866.59 38.05 o 1 4 -6 1028.12 927.32 38.86 o 2 4 -6 1468.21 1392.75 53.50 o 3 4 -6 76.79 71.80 25.77 o -2 -7 -5 2527.13 2547.38 77.91 o -1 -7 -5 59.59 56.06 31.75 o 0 -7 -5 64.69 88.11 24.27 o 1 -7 -5 254.95 238.45 27.52 o 2 -7 -5 1531.67 1496.12 47.72 o -5 -6 -5 667.96 754.79 69.74 o -4 -6 -5 153.45 108.75 32.09 o -3 -6 -5 103.37 55.83 30.19 o -2 -6 -5 801.13 708.80 45.16 o -1 -6 -5 444.41 466.68 38.97 o 0 -6 -5 1191.86 1118.69 51.83 o 1 -6 -5 579.55 572.89 43.32 o 2 -6 -5 844.77 858.33 48.99 o 3 -6 -5 174.01 155.95 23.35 o 4 -6 -5 1304.88 1132.37 39.43 o 5 -6 -5 1238.75 1348.74 60.11 o -6 -5 -5 92.63 90.13 31.77 o -5 -5 -5 331.97 329.81 38.03 o -4 -5 -5 127.24 101.18 31.04 o -3 -5 -5 3099.45 3049.26 79.52 o -2 -5 -5 243.88 194.00 32.11 o -1 -5 -5 1182.86 1101.70 50.95 o 0 -5 -5 218.76 244.79 32.42 o 1 -5 -5 2339.79 2201.81 66.40 o 2 -5 -5 169.52 196.81 23.02 o 3 -5 -5 1792.25 1747.56 47.64 o 4 -5 -5 204.54 198.82 22.02 o 5 -5 -5 411.58 459.20 30.94 o 6 -5 -5 85.46 108.33 21.41 o -7 -4 -5 632.34 665.56 45.22 o -6 -4 -5 1329.56 1250.62 55.85 o -5 -4 -5 540.56 462.35 37.76 o -4 -4 -5 1643.00 1633.99 58.29 o -3 -4 -5 234.91 257.90 30.96 o -2 -4 -5 434.93 445.50 26.29 o -1 -4 -5 649.75 611.69 29.65 o 0 -4 -5 3116.78 3009.08 59.17 o 1 -4 -5 216.42 186.29 21.10 o 2 -4 -5 318.84 311.82 24.35 o 3 -4 -5 163.54 167.15 21.68 o 4 -4 -5 618.29 596.17 37.17 o 5 -4 -5 1710.82 1709.92 56.75 o 6 -4 -5 656.46 680.61 27.69 o 7 -4 -5 167.58 133.89 28.48 o -8 -3 -5 3312.39 3428.40 88.80 o -7 -3 -5 794.03 727.34 45.62 o -6 -3 -5 154.46 133.83 30.90 o -5 -3 -5 253.21 245.85 32.23 o -4 -3 -5 2934.90 2864.43 74.28 o -3 -3 -5 289.56 304.54 31.29 o -2 -3 -5 2549.26 2446.22 50.31 o -1 -3 -5 562.52 551.43 27.15 o 0 -3 -5 295.80 300.33 23.06 o 1 -3 -5 103.49 119.03 19.08 o 2 -3 -5 3475.88 3326.26 64.97 o 3 -3 -5 476.47 442.33 31.42 o 4 -3 -5 4967.89 4341.14 90.73 o 5 -3 -5 99.56 77.47 23.85 o 6 -3 -5 788.33 693.48 39.93 o 7 -3 -5 313.94 241.31 29.69 o 8 -3 -5 2378.08 2294.55 67.65 o -9 -2 -5 194.97 216.72 37.76 o -8 -2 -5 22.07 79.48 32.77 o -7 -2 -5 1639.11 1680.51 61.38 o -6 -2 -5 294.51 260.90 32.90 o -5 -2 -5 1783.12 1743.09 58.71 o -4 -2 -5 164.32 176.17 28.15 o -3 -2 -5 251.02 265.09 21.41 o -2 -2 -5 102.60 103.31 18.26 o -1 -2 -5 4265.23 4012.71 67.93 o 0 -2 -5 2414.47 2323.26 48.95 o 1 -2 -5 2227.75 2001.95 54.67 o 2 -2 -5 294.74 246.16 25.83 o 3 -2 -5 256.38 196.31 25.44 o 4 -2 -5 240.66 204.74 20.95 o 5 -2 -5 2124.18 2027.16 47.66 o 6 -2 -5 208.28 193.85 22.08 o 7 -2 -5 1474.04 1371.00 41.72 o 8 -2 -5 337.30 276.56 31.48 o 9 -2 -5 37.80 14.47 31.90 o -9 -1 -5 1335.00 1373.86 60.73 o -8 -1 -5 295.66 294.62 37.72 o -7 -1 -5 926.52 924.25 49.29 o -6 -1 -5 494.90 488.43 37.76 o -5 -1 -5 541.12 548.72 36.49 o -4 -1 -5 1018.05 1092.92 45.89 o -3 -1 -5 2481.10 2491.01 50.12 o -2 -1 -5 4867.49 4683.60 74.95 o -1 -1 -5 880.19 833.52 37.67 o 0 -1 -5 566.37 575.74 26.71 o 1 -1 -5 786.88 739.89 29.48 o 2 -1 -5 1805.96 1630.14 40.03 o 3 -1 -5 3554.13 3267.48 59.96 o 4 -1 -5 1174.42 1104.37 35.05 o 5 -1 -5 303.85 292.61 23.25 o 6 -1 -5 52.87 46.68 18.16 o 7 -1 -5 824.26 812.73 34.05 o 8 -1 -5 780.16 683.22 39.18 o 9 -1 -5 1709.90 1644.17 55.44 o -9 0 -5 110.18 102.01 33.98 o -8 0 -5 211.70 216.66 36.21 o -7 0 -5 37.88 63.38 30.29 o -6 0 -5 6935.37 7238.47 137.58 o -5 0 -5 246.16 253.25 30.21 o -4 0 -5 665.16 623.97 36.49 o -3 0 -5 26.53 48.45 16.41 o -2 0 -5 630.58 590.88 26.44 o -1 0 -5 201.27 165.25 17.74 o 0 0 -5 3230.39 3161.30 56.83 o 1 0 -5 208.42 193.96 18.72 o 2 0 -5 2244.84 2171.33 47.06 o 3 0 -5 18.33 -6.34 14.99 o 4 0 -5 1379.71 1305.64 37.36 o 5 0 -5 355.80 328.87 23.33 o 6 0 -5 5094.69 4644.56 78.02 o 7 0 -5 46.08 5.52 21.83 o 8 0 -5 273.67 211.60 28.17 o 9 0 -5 69.51 125.86 26.75 o -9 1 -5 1631.39 1646.33 65.15 o -8 1 -5 99.23 97.34 31.94 o -7 1 -5 1405.55 1359.04 55.90 o -6 1 -5 319.11 315.49 32.04 o -5 1 -5 488.89 521.10 35.88 o -4 1 -5 1000.96 993.03 41.41 o -3 1 -5 2732.53 2722.41 65.67 o -2 1 -5 4476.09 4489.84 71.78 o -1 1 -5 1123.11 1099.70 33.27 o 0 1 -5 576.54 542.05 25.77 o 1 1 -5 495.31 489.82 24.79 o 2 1 -5 2157.77 2134.78 46.76 o 3 1 -5 3541.62 3388.09 61.57 o 4 1 -5 1093.70 1092.19 35.48 o 5 1 -5 353.14 305.27 23.18 o 6 1 -5 84.90 89.96 23.58 o 7 1 -5 573.38 545.49 35.69 o 8 1 -5 1148.41 1125.76 46.87 o 9 1 -5 1420.99 1405.34 52.73 o -9 2 -5 108.14 79.12 34.25 o -8 2 -5 60.77 45.45 31.73 o -7 2 -5 1569.49 1636.39 60.09 o -6 2 -5 476.35 475.88 56.10 o -5 2 -5 1728.91 1725.21 84.42 o -4 2 -5 583.93 559.48 34.67 o -3 2 -5 164.96 139.00 24.91 o -2 2 -5 26.72 23.50 16.03 o -1 2 -5 4662.53 4761.60 76.18 o 0 2 -5 2759.43 2823.38 54.39 o 1 2 -5 2170.76 2102.26 45.76 o 2 2 -5 381.80 392.63 23.79 o 3 2 -5 245.02 207.82 20.87 o 4 2 -5 92.85 110.40 18.87 o 5 2 -5 2308.93 2087.10 58.44 o 6 2 -5 275.39 234.99 27.79 o 7 2 -5 1578.44 1536.40 52.31 o 8 2 -5 410.29 395.84 33.40 o 9 2 -5 79.33 15.74 24.66 o -8 3 -5 3887.73 3720.22 134.83 o -7 3 -5 717.56 526.41 61.75 o -6 3 -5 215.13 232.22 48.35 o -5 3 -5 268.43 292.22 47.41 o -4 3 -5 3145.72 3144.87 74.16 o -3 3 -5 212.57 219.43 27.17 o -2 3 -5 2953.76 2907.09 69.16 o -1 3 -5 556.15 542.95 26.67 o 0 3 -5 328.01 323.66 23.10 o 1 3 -5 114.85 76.18 17.89 o 2 3 -5 3373.47 3308.91 61.36 o 3 3 -5 623.51 587.23 28.42 o 4 3 -5 5031.01 4734.98 96.24 o 5 3 -5 124.83 121.99 23.66 o 6 3 -5 542.70 493.14 34.98 o 7 3 -5 625.77 546.53 36.88 o 8 3 -5 2351.11 2132.39 63.07 o -7 4 -5 646.09 607.64 65.44 o -6 4 -5 1128.08 1116.90 80.54 o -5 4 -5 1158.75 1112.04 49.87 o -4 4 -5 1350.40 1321.11 50.52 o -3 4 -5 264.20 280.25 30.29 o -2 4 -5 371.99 393.23 33.02 o -1 4 -5 523.41 567.32 28.33 o 0 4 -5 3251.87 3195.62 60.65 o 1 4 -5 608.24 586.25 28.83 o 2 4 -5 224.80 165.37 20.54 o 3 4 -5 147.42 128.28 24.08 o 4 4 -5 823.71 719.50 39.82 o 5 4 -5 1484.92 1464.01 51.91 o 6 4 -5 585.24 507.67 36.46 o 7 4 -5 346.18 337.13 33.05 o -6 5 -5 248.19 426.86 60.02 o -5 5 -5 253.31 316.51 34.40 o -4 5 -5 69.45 71.47 28.08 o -3 5 -5 3392.98 3085.22 76.93 o -2 5 -5 387.63 388.23 34.11 o -1 5 -5 1765.21 1771.87 45.87 o 0 5 -5 174.25 157.93 21.97 o 1 5 -5 2195.93 2063.00 60.23 o 2 5 -5 128.07 123.78 26.08 o 3 5 -5 2063.27 1872.71 58.27 o 4 5 -5 436.92 449.84 34.90 o 5 5 -5 534.20 443.31 34.63 o 6 5 -5 17.41 51.37 25.44 o -5 6 -5 757.26 791.70 47.47 o -4 6 -5 473.09 429.09 40.18 o -3 6 -5 104.19 50.14 29.86 o -2 6 -5 728.89 809.75 45.78 o -1 6 -5 366.42 310.71 34.00 o 0 6 -5 1418.68 1360.20 51.20 o 1 6 -5 731.43 807.90 43.64 o 2 6 -5 1277.28 1147.75 49.47 o 3 6 -5 262.80 251.29 30.88 o 4 6 -5 931.70 860.69 45.35 o 5 6 -5 1596.51 1545.41 57.31 o -2 7 -5 2879.50 2832.51 79.29 o -1 7 -5 269.30 203.42 47.04 o 0 7 -5 48.97 44.89 26.87 o 1 7 -5 67.26 72.41 26.50 o 2 7 -5 1546.08 1450.13 56.15 o -4 -8 -4 194.56 207.38 53.02 o -3 -8 -4 271.85 370.88 59.82 o -2 -8 -4 100.44 51.85 24.29 o -1 -8 -4 636.97 637.75 35.23 o 0 -8 -4 528.83 557.12 33.34 o 1 -8 -4 1004.48 1072.55 41.55 o 2 -8 -4 33.35 58.25 21.60 o 3 -8 -4 104.44 101.81 23.56 o 4 -8 -4 141.39 159.87 24.98 o -6 -7 -4 60.18 92.05 48.41 o -5 -7 -4 75.57 83.31 47.79 o -4 -7 -4 2577.35 2568.69 110.94 o -3 -7 -4 380.33 357.08 36.01 o -2 -7 -4 1167.38 1191.02 52.50 o -1 -7 -4 362.32 356.04 27.37 o 0 -7 -4 82.84 143.65 22.35 o 1 -7 -4 1477.31 1435.16 43.51 o 2 -7 -4 2129.48 2156.70 51.91 o 3 -7 -4 143.39 191.73 25.75 o 4 -7 -4 1864.34 1773.49 46.26 o 5 -7 -4 60.94 66.65 21.31 o 6 -7 -4 307.87 356.02 26.10 o -8 -6 -4 518.24 544.22 66.45 o -7 -6 -4 184.07 257.96 52.91 o -6 -6 -4 987.29 1047.62 77.22 o -5 -6 -4 1377.52 1290.13 81.89 o -4 -6 -4 1513.09 1423.98 78.62 o -3 -6 -4 190.08 205.86 29.67 o -2 -6 -4 698.06 687.62 41.01 o -1 -6 -4 1174.51 1099.93 47.60 o 0 -6 -4 3740.26 3362.53 81.98 o 1 -6 -4 1566.28 1416.45 52.60 o 2 -6 -4 422.30 408.76 25.71 o 3 -6 -4 26.04 19.81 17.78 o 4 -6 -4 934.39 894.00 33.69 o 5 -6 -4 421.91 376.61 24.96 o 6 -6 -4 1166.99 1115.79 35.96 o 7 -6 -4 528.13 456.47 39.84 o 8 -6 -4 365.92 428.07 40.59 o -9 -5 -4 1828.45 1910.45 100.37 o -8 -5 -4 146.64 162.52 50.98 o -7 -5 -4 1873.10 1903.88 93.38 o -6 -5 -4 88.13 127.41 45.43 o -5 -5 -4 2849.54 2939.86 74.03 o -4 -5 -4 276.80 259.92 29.46 o -3 -5 -4 2106.21 1884.22 56.98 o -2 -5 -4 710.06 653.15 37.67 o -1 -5 -4 995.10 964.33 43.45 o 0 -5 -4 72.03 36.13 23.35 o 1 -5 -4 1358.26 1269.59 48.66 o 2 -5 -4 356.38 301.62 30.38 o 3 -5 -4 3460.88 3273.99 78.95 o 4 -5 -4 285.17 294.49 21.70 o 5 -5 -4 610.56 575.12 27.25 o 6 -5 -4 687.88 614.44 28.10 o 7 -5 -4 2207.22 2109.51 66.95 o 8 -5 -4 333.31 354.74 36.80 o 9 -5 -4 810.87 736.15 66.61 o -10 -4 -4 1607.79 1515.05 91.99 o -9 -4 -4 98.90 88.17 49.35 o -8 -4 -4 381.80 331.58 53.71 o -7 -4 -4 92.77 108.44 28.21 o -6 -4 -4 2517.80 2596.42 68.16 o -5 -4 -4 898.46 888.06 42.68 o -4 -4 -4 801.17 876.07 42.05 o -3 -4 -4 176.45 176.28 25.94 o -2 -4 -4 852.09 852.20 29.67 o -1 -4 -4 1451.40 1367.44 35.94 o 0 -4 -4 2597.05 2534.92 49.91 o 1 -4 -4 1202.03 1171.56 34.88 o 2 -4 -4 1926.77 1884.72 42.78 o 3 -4 -4 719.86 719.98 29.25 o 4 -4 -4 1355.93 1205.78 36.24 o 5 -4 -4 1364.70 1252.39 29.13 o 6 -4 -4 4320.37 4204.33 58.25 o 7 -4 -4 438.16 372.67 25.96 o 8 -4 -4 152.61 99.09 39.43 o 9 -4 -4 145.69 170.61 44.07 o 10 -4 -4 759.21 783.06 67.82 o -10 -3 -4 2894.83 2971.91 117.92 o -9 -3 -4 231.96 249.17 51.85 o -8 -3 -4 1359.56 1356.89 53.19 o -7 -3 -4 271.11 280.15 31.38 o -6 -3 -4 415.70 443.50 34.05 o -5 -3 -4 6.12 -12.13 22.00 o -4 -3 -4 3944.78 3934.71 83.90 o -3 -3 -4 777.92 779.58 28.25 o -2 -3 -4 8413.95 8123.16 111.42 o -1 -3 -4 450.21 408.20 21.25 o 0 -3 -4 1053.06 1038.71 31.13 o 1 -3 -4 1486.45 1404.95 35.78 o 2 -3 -4 5995.00 5759.45 85.88 o 3 -3 -4 400.74 366.09 21.62 o 4 -3 -4 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