data_MgCl2-4H2O loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 2 0 o 543.057 563.524 0.00 5.51152 19.55 0 2 1 o 745.908 780.430 180.00 4.39756 37.37 1 1 0 o 1633.500 1662.608 180.00 3.93794 63.39 0 0 2 o 733.886 639.115 180.00 3.64757 12.40 1 1 1 o 488.300 518.771 0.00 3.46530 30.61 0 2 2 o 3462.533 3437.838 0.00 3.04176 78.66 1 3 0 o 5269.568 5089.570 0.00 2.77004 100.00 0 4 0 o 364.543 366.501 180.00 2.75576 3.59 1 1 2 o 1649.170 1706.127 0.00 2.67599 58.38 1 3 1 o 23.758 15.805 0.00 2.58964 0.86 0 4 1 o 265.074 288.613 0.00 2.57796 4.63 0 2 3 o 597.815 514.564 0.00 2.22479 7.66 0 4 2 o 5574.627 5470.415 0.00 2.19878 67.41 1 3 2 o 1804.657 1804.770 180.00 2.20602 45.03 2 0 0 o 7076.087 7601.649 0.00 2.10808 39.64 1 1 3 o 373.341 349.614 180.00 2.06902 8.37 2 2 0 o 281.877 190.410 0.00 1.96897 2.64 1 5 0 o 34.199 53.593 0.00 1.95364 0.30 2 2 1 o 321.082 266.580 180.00 1.90095 6.25 1 5 1 o 382.562 320.094 180.00 1.88715 7.31 0 6 0 o 3824.684 4165.461 0.00 1.83717 16.47 0 0 4 o 2642.375 2748.425 0.00 1.82378 11.22 1 3 3 o 23.733 24.904 180.00 1.82745 0.43 2 0 2 o 240.037 252.130 180.00 1.82518 2.18 0 4 3 o 171.726 179.991 180.00 1.82334 1.52 0 6 1 o 119.071 39.294 0.00 1.78155 0.98 0 2 4 o 300.116 306.645 0.00 1.73145 2.22 2 2 2 o 1289.855 1363.985 0.00 1.73265 19.70 1 5 2 o 8.171 3.969 0.00 1.72218 0.11 2 4 0 o 88.738 171.114 180.00 1.67436 0.74 1 1 4 o 175.868 102.560 180.00 1.65492 2.52 0 6 2 o 65.040 34.600 180.00 1.64080 0.48 2 4 1 o 207.714 129.739 0.00 1.63192 2.90 2 2 3 o 264.549 251.077 0.00 1.53024 3.37 1 3 4 o 551.743 541.005 0.00 1.52327 6.69 1 5 3 o 291.272 286.381 0.00 1.52301 3.68 2 4 2 o 2481.991 2485.836 0.00 1.52169 29.76 0 4 4 o 19.455 16.748 0.00 1.52088 0.10 1 7 0 o 1228.369 1157.544 180.00 1.47518 7.06 0 6 3 o 13.875 61.919 180.00 1.46585 0.12 1 7 1 o 56.683 69.573 0.00 1.44592 0.65 0 2 5 o 477.136 277.428 180.00 1.41044 2.46 3 1 0 o 465.452 346.310 180.00 1.39410 2.39 2 6 0 o 2012.877 2056.644 0.00 1.38502 10.16 0 8 0 o 933.547 993.326 0.00 1.37788 2.31 2 0 4 o 1314.124 1354.266 0.00 1.37926 6.60 2 4 3 o 94.581 97.668 180.00 1.37906 0.99 3 1 1 o 95.102 112.511 0.00 1.36932 1.04 1 1 5 o 152.833 184.179 0.00 1.36814 1.56 1 7 2 o 827.508 1015.725 0.00 1.36757 8.29 2 6 1 o 18.168 23.966 0.00 1.36071 0.22 0 8 1 o 387.365 191.324 180.00 1.35394 1.88 2 2 4 o 265.373 132.521 0.00 1.33800 2.39 1 5 4 o 63.510 6.313 0.00 1.33316 0.56 3 3 0 o 956.219 1136.223 0.00 1.31265 4.43 3 1 2 o 255.718 382.165 0.00 1.30223 2.36 2 6 2 o 28.008 32.538 180.00 1.29482 0.30 0 6 4 o 801.808 909.251 0.00 1.29432 3.60 0 8 2 o 85.431 33.096 0.00 1.28898 0.36 3 3 1 o 6.092 4.823 0.00 1.29190 0.06 1 3 5 o 32.399 24.412 0.00 1.29091 0.29 0 4 5 o 156.015 80.093 0.00 1.28945 0.68 1 7 3 o 122.776 36.762 180.00 1.26125 1.01 3 3 2 o 493.551 502.231 180.00 1.23510 4.15 2 4 4 o 2.382 3.133 0.00 1.23340 0.02 0 0 6 o 3.527 125.281 0.00 1.21586 0.01 3 1 3 o 126.933 107.292 180.00 1.20944 1.04 2 6 3 o 40.047 37.922 180.00 1.20350 0.33 0 8 3 o 218.958 161.419 0.00 1.19880 0.87 0 2 6 o 193.667 228.131 0.00 1.18731 0.74 3 5 0 o 9.304 15.148 0.00 1.18507 0.03 1 9 0 o 154.470 273.673 0.00 1.17616 0.61 2 2 5 o 191.691 166.130 180.00 1.17226 1.44 3 5 1 o 109.925 111.305 180.00 1.16974 0.89 1 5 5 o 155.897 180.151 180.00 1.16900 1.19 1 1 6 o 19.245 15.340 0.00 1.16174 0.14 1 9 1 o 49.854 41.849 0.00 1.16116 0.40 3 3 3 o 9.134 8.654 180.00 1.15510 0.07 2 8 0 o 541.030 541.268 0.00 1.15336 1.93 1 7 4 o 191.252 127.167 180.00 1.14695 1.39 0 6 5 o 59.034 60.709 0.00 1.14255 0.21 2 8 1 o 99.802 119.978 180.00 1.13921 0.78 data_MgCl2-2H2O loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 o 729.326 723.795 0.00 5.57786 89.99 0 2 0 o 1946.838 1978.785 0.00 4.28682 73.87 2 0 0 o 45.812 47.062 180.00 3.67237 1.63 0 0 1 o 7.757 0.140 0.00 3.60980 0.30 1 1 -1 o 15.388 9.545 180.00 3.20043 0.69 1 1 1 o 989.335 980.818 0.00 2.88510 33.29 2 2 0 o 2607.747 2610.070 180.00 2.78893 82.14 2 0 -1 o 6374.239 6390.921 0.00 2.79090 100.00 0 2 1 o 2595.559 2593.210 180.00 2.76122 79.92 1 3 0 o 197.454 271.157 0.00 2.66336 5.76 2 0 1 o 5900.297 5732.167 0.00 2.40147 69.07 3 1 0 o 59.747 64.520 0.00 2.35415 1.29 2 2 -1 o 851.707 892.507 0.00 2.33890 19.79 1 3 -1 o 39.416 22.617 180.00 2.20079 0.81 0 4 0 o 4918.235 4742.648 0.00 2.14341 46.20 3 1 -1 o 1255.760 1404.274 0.00 2.11562 23.31 2 2 1 o 1146.250 1071.700 0.00 2.09512 21.25 1 3 1 o 485.277 457.348 0.00 2.08983 8.72 3 3 0 o -0.088 0.019 180.00 1.85929 0.00 2 4 0 o 26.487 25.385 180.00 1.85117 0.50 3 1 1 o 117.984 116.090 0.00 1.85394 1.64 0 4 1 o 8.043 8.003 180.00 1.84300 0.20 4 0 0 o 3131.982 3142.245 0.00 1.83619 21.94 0 0 2 o 2683.327 2816.200 0.00 1.80490 18.10 1 1 -2 o 1315.922 1289.259 0.00 1.77723 17.42 4 0 -1 o 0.430 0.809 0.00 1.74521 0.01 3 3 -1 o 597.906 625.026 0.00 1.73486 7.65 2 0 -2 o 45.641 70.095 0.00 1.72490 0.25 1 1 2 o 30.976 25.152 180.00 1.66294 0.39 2 4 -1 o 2345.740 2521.288 0.00 1.69993 28.41 4 2 0 o 775.917 797.521 0.00 1.68787 9.54 1 5 0 o 411.833 351.714 0.00 1.66983 4.72 0 2 2 o 444.804 351.121 0.00 1.66347 5.29 4 2 -1 o 402.322 448.902 180.00 1.61639 4.50 2 4 1 o 2540.231 2477.829 0.00 1.59910 27.30 2 2 -2 o 375.179 352.665 180.00 1.60021 4.03 3 3 1 o 20.990 10.609 0.00 1.58158 0.21 2 0 2 o -0.019 0.107 0.00 1.53189 0.01 4 0 1 o 24.599 30.554 180.00 1.54607 0.17 3 1 -2 o 108.753 96.981 180.00 1.54324 1.16 1 5 -1 o 11.817 11.652 0.00 1.53551 0.11 1 3 -2 o 776.014 781.797 0.00 1.53314 7.81 1 5 1 o 479.408 481.829 0.00 1.49632 4.53 1 3 2 o 31.340 53.127 180.00 1.45795 0.33 4 2 1 o 544.824 562.831 180.00 1.45437 5.00 5 1 0 o 422.161 448.472 0.00 1.44785 3.79 2 2 2 o 358.370 423.682 180.00 1.44255 3.26 0 6 0 o 439.454 677.273 0.00 1.42894 2.06 3 5 0 o 62.565 89.462 0.00 1.40450 0.51 5 1 -1 o 11.229 27.599 180.00 1.41775 0.14 4 4 0 o 1554.434 1645.789 0.00 1.39447 13.01 4 0 -2 o 904.674 897.534 0.00 1.39545 3.75 0 4 2 o 1204.287 1276.128 0.00 1.38061 9.86 3 3 -2 o 107.967 156.787 180.00 1.37527 0.95 4 4 -1 o -0.039 0.213 0.00 1.35334 0.01 3 5 -1 o 612.216 713.042 0.00 1.34850 4.84 2 6 0 o 382.452 399.951 180.00 1.33168 2.99 3 1 2 o 385.705 434.408 0.00 1.34240 3.03 2 4 -2 o 15.221 16.605 0.00 1.34380 0.10 0 6 1 o 294.453 336.552 180.00 1.32863 2.32 4 2 -2 o 100.369 128.628 0.00 1.32692 0.81 5 3 0 o 177.513 182.471 0.00 1.30647 1.34 5 3 -1 o 59.781 87.361 180.00 1.28422 0.46 5 1 1 o 61.993 81.110 0.00 1.28032 0.44 3 5 1 o 95.796 107.197 0.00 1.27263 0.65 2 6 -1 o 317.713 370.700 0.00 1.27192 2.34 4 4 1 o 45.406 19.739 180.00 1.25391 0.34 2 4 2 o 0.648 1.069 180.00 1.24631 0.02 1 5 -2 o 595.535 654.018 0.00 1.24698 4.09 2 6 1 o 557.809 417.548 0.00 1.22799 3.70 3 3 2 o 264.956 205.930 0.00 1.22742 1.74 6 0 0 o 4.010 4.083 180.00 1.22412 0.02 5 1 -2 o 529.430 695.226 0.00 1.22036 3.57 6 0 -1 o 602.321 750.374 0.00 1.21575 1.98 1 7 0 o 33.163 23.480 0.00 1.20812 0.21 1 5 2 o 1.249 0.551 180.00 1.20551 0.01 1 1 -3 o 129.531 86.822 180.00 1.20468 0.84 0 0 3 o 76.068 58.063 0.00 1.20327 0.22 4 0 2 o 1032.827 986.183 0.00 1.20074 3.27 2 0 -3 o 267.635 447.993 0.00 1.19753 0.86 6 2 0 o 173.668 236.064 180.00 1.17707 1.11 5 3 1 o 9.017 16.148 0.00 1.17943 0.06 1 1 3 o 1322.796 508.694 0.00 1.14967 7.45 6 2 -1 o 97.085 158.821 0.00 1.16963 0.65 4 4 -2 o 326.897 506.520 0.00 1.16945 2.03 0 2 3 o 82.226 66.268 180.00 1.15849 0.48 4 2 2 o 371.430 288.573 0.00 1.15623 2.22 1 7 -1 o 25.456 20.303 180.00 1.15422 0.15 3 5 -2 o 24.092 16.600 180.00 1.15749 0.16 2 2 -3 o 33.180 26.570 0.00 1.15338 0.20 data_MgCl2-H2O loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 1 o 843.015 874.731 0.00 7.04167 50.80 0 0 2 o 3528.107 3420.105 0.00 5.73877 70.01 1 0 2 o 1.187 0.242 0.00 4.82577 0.10 2 0 0 o 936.509 940.085 180.00 4.45855 10.95 2 0 1 o 378.700 388.649 180.00 4.15600 8.32 0 1 1 o 322.115 332.386 180.00 3.46467 4.47 2 0 2 o 1274.987 1273.229 180.00 3.52084 19.24 1 0 3 o 78.789 78.935 180.00 3.51591 1.32 1 1 1 o -0.031 4.769 0.00 3.22947 0.15 1 1 2 o 4837.638 4907.760 0.00 2.90306 100.00 2 1 0 o 398.442 313.917 180.00 2.81696 3.93 2 0 3 o 2388.144 2419.338 180.00 2.90344 24.91 3 0 1 o 2108.488 2078.312 0.00 2.87744 21.59 0 0 4 o 3947.768 3827.562 180.00 2.86939 19.96 2 1 1 o 3510.966 3345.449 0.00 2.73577 64.31 1 0 4 o 1069.607 1019.679 0.00 2.73145 9.80 0 1 3 o 986.514 1007.817 180.00 2.63492 8.35 3 0 2 o 1363.496 1363.114 180.00 2.63935 11.81 2 1 2 o 1649.609 1755.379 180.00 2.52874 25.81 1 1 3 o 258.664 273.787 180.00 2.52691 4.18 2 0 4 o 986.360 988.291 180.00 2.41288 7.13 3 0 3 o 4264.874 4407.993 180.00 2.34722 28.77 2 1 3 o 3667.448 3780.477 0.00 2.26840 47.16 3 1 1 o 170.310 170.523 0.00 2.25594 2.13 1 1 4 o 8.745 5.980 0.00 2.18349 0.12 4 0 0 o 247.525 269.848 0.00 2.22928 0.79 1 0 5 o 2.807 3.370 180.00 2.22303 0.02 3 1 2 o 188.731 112.300 180.00 2.13558 2.04 4 0 1 o 120.656 101.801 180.00 2.18838 0.69 4 0 2 o 12.226 4.281 180.00 2.07800 0.06 3 0 4 o 122.194 72.704 180.00 2.06441 0.64 2 1 4 o 898.012 814.890 180.00 2.01017 8.82 2 0 5 o 782.194 606.987 180.00 2.04090 3.93 3 1 3 o 37.199 62.222 180.00 1.97173 0.40 0 1 5 o 1407.181 1496.579 180.00 1.94077 6.82 4 1 0 o 4879.414 4807.565 0.00 1.90025 22.37 1 1 5 o 2512.957 2463.474 180.00 1.89638 22.73 0 0 6 o 28.226 28.811 180.00 1.91292 0.08 4 0 3 o 464.530 464.482 0.00 1.92614 2.18 4 1 1 o 337.206 348.747 0.00 1.87473 3.00 1 0 6 o 2.451 2.689 180.00 1.87037 0.01 4 1 2 o 1569.590 1730.579 0.00 1.80393 12.83 0 2 0 o 10132.025 10449.193 180.00 1.81710 21.06 3 1 4 o 51.876 66.462 180.00 1.79502 0.49 2 1 5 o 30.367 53.521 180.00 1.77949 0.26 3 0 5 o 3977.826 4092.460 180.00 1.81679 16.63 5 0 1 o -0.061 0.006 180.00 1.76227 0.00 1 2 1 o 195.423 237.581 180.00 1.75947 1.57 0 2 2 o 980.198 1025.570 180.00 1.73234 3.73 4 0 4 o 268.256 319.403 180.00 1.76042 1.09 2 0 6 o 34.534 43.126 0.00 1.75795 0.16 4 1 3 o 242.912 263.007 0.00 1.70189 1.81 1 2 2 o 5.760 6.231 180.00 1.70054 0.07 2 2 0 o 388.601 267.320 0.00 1.68272 1.33 5 0 2 o 593.056 666.901 180.00 1.70308 2.28 2 2 1 o 177.540 154.198 0.00 1.66492 1.30 1 1 6 o 1673.152 1475.196 180.00 1.66305 11.71 3 1 5 o 17.085 13.233 0.00 1.62504 0.11 2 2 2 o 502.521 435.220 0.00 1.61473 3.31 1 2 3 o 32.492 27.628 0.00 1.61426 0.24 1 0 7 o 891.546 781.749 0.00 1.61261 2.99 5 1 1 o 556.242 445.304 0.00 1.58568 3.49 5 0 3 o 277.099 241.148 0.00 1.61643 0.88 4 1 4 o 127.855 98.988 180.00 1.58433 0.90 2 1 6 o 260.730 206.427 0.00 1.58253 1.67 3 0 6 o 494.231 438.203 0.00 1.60859 1.63 4 0 5 o 2494.986 2212.598 0.00 1.59924 8.06 0 2 4 o 854.040 1005.500 0.00 1.53517 2.67 5 1 2 o 1329.004 1343.417 0.00 1.54214 8.18 2 2 3 o 776.053 814.419 0.00 1.54032 4.82 3 2 1 o 479.714 549.994 180.00 1.53640 3.03 1 2 4 o 114.574 286.001 180.00 1.51291 0.77 3 2 2 o 316.018 439.768 0.00 1.49669 1.92 2 0 7 o 59.048 64.315 0.00 1.53889 0.19 0 1 7 o 215.246 273.003 180.00 1.49458 0.62 5 0 4 o 22.492 53.816 180.00 1.51469 0.07 5 1 3 o 118.301 137.474 180.00 1.47692 0.69 1 1 7 o 1010.044 1189.044 180.00 1.47402 5.67 6 0 0 o 2103.417 2404.528 0.00 1.48618 3.00 3 1 6 o -0.197 0.004 0.00 1.47094 0.00 2 2 4 o 364.844 350.608 0.00 1.45153 1.99 4 1 5 o 123.125 167.084 180.00 1.46378 0.70 6 0 1 o 472.790 555.332 180.00 1.47388 1.38 3 2 3 o 1448.609 1425.016 0.00 1.43686 7.65 4 0 6 o 8.984 8.439 180.00 1.45172 0.02 6 0 2 o 417.071 399.913 0.00 1.43872 1.11 4 2 0 o 120.614 104.868 180.00 1.40848 0.32 0 0 8 o 808.908 821.238 0.00 1.43469 1.07 1 2 5 o 0.962 0.771 0.00 1.40690 0.01 2 1 7 o 273.152 239.322 180.00 1.41708 1.46 4 2 1 o 25.200 17.650 0.00 1.39799 0.12 3 0 7 o 68.445 68.645 180.00 1.43570 0.19 1 0 8 o 1778.090 1552.146 180.00 1.41648 4.57 5 1 4 o 106.648 71.298 0.00 1.39812 0.56 5 0 5 o 678.156 611.508 0.00 1.40833 1.73 4 2 2 o 2.653 1.769 0.00 1.36788 0.01 3 2 4 o 39.981 28.555 0.00 1.36399 0.19 6 1 0 o 3.398 2.074 180.00 1.37560 0.01 6 0 3 o 1723.795 1150.479 180.00 1.38533 4.25 2 2 5 o 247.730 193.085 0.00 1.35714 1.15 6 1 1 o 191.200 133.962 180.00 1.36583 0.90 2 0 8 o 454.704 315.228 0.00 1.36573 1.11 4 1 6 o 267.635 225.412 180.00 1.34814 1.29 6 1 2 o 284.046 303.690 180.00 1.33771 1.33 3 1 7 o 325.091 381.774 0.00 1.33528 1.55 4 2 3 o 185.701 203.354 180.00 1.32175 0.87 0 2 6 o 22.346 28.662 0.00 1.31746 0.06 1 1 8 o 81.690 91.528 180.00 1.31977 0.38 1 2 6 o 1.328 3.126 0.00 1.30331 0.01 5 1 5 o 0.396 0.586 0.00 1.31318 0.00 4 0 7 o 78.435 82.411 0.00 1.32085 0.18 6 0 4 o 77.204 84.445 180.00 1.31968 0.18 3 2 5 o 1372.685 1671.519 0.00 1.28478 6.10 6 1 3 o 209.552 322.911 180.00 1.29447 0.96 5 0 6 o 146.869 402.180 0.00 1.30445 0.39 2 1 8 o 104.659 132.173 0.00 1.27843 0.47 5 2 1 o 0.531 0.257 0.00 1.26506 0.00 4 2 4 o 205.103 141.649 0.00 1.26437 0.86 2 2 6 o 42.982 28.530 180.00 1.26345 0.19 3 0 8 o 96.905 127.060 0.00 1.29206 0.22 7 0 1 o 25.033 17.211 0.00 1.26610 0.05 5 2 2 o 388.201 318.206 0.00 1.24261 1.62 1 0 9 o 361.623 246.759 0.00 1.26244 0.75 4 1 7 o 60.533 55.447 180.00 1.24140 0.25 6 1 4 o 376.663 363.180 180.00 1.24043 1.53 7 0 2 o 170.709 135.964 180.00 1.24360 0.34 6 0 5 o 0.289 0.060 0.00 1.24754 0.00 1 2 7 o 422.460 367.302 180.00 1.20614 1.65 5 1 6 o 433.525 427.510 180.00 1.22776 1.73 3 1 8 o 457.793 495.841 0.00 1.21741 1.84 5 2 3 o 88.861 77.281 180.00 1.20773 0.33 2 0 9 o 22.543 23.538 0.00 1.22611 0.05 3 2 6 o 207.807 184.081 180.00 1.20445 0.80 0 1 9 o 241.167 215.524 0.00 1.20334 0.50 4 2 5 o 980.178 908.771 180.00 1.20051 3.74 1 1 9 o 0.972 0.615 0.00 1.19253 0.00 7 0 3 o 12.034 10.194 180.00 1.20864 0.02 0 3 1 o 17.770 15.835 0.00 1.20471 0.03 7 1 1 o 166.280 141.559 0.00 1.19562 0.68 1 3 1 o 13.246 9.548 180.00 1.19386 0.06 2 2 7 o 29.565 37.480 180.00 1.17434 0.12 5 0 7 o 692.713 587.566 0.00 1.20704 1.35 4 0 8 o 119.346 101.987 0.00 1.20644 0.23 6 1 5 o 146.867 101.450 180.00 1.17996 0.55 7 1 2 o 13.021 12.358 180.00 1.17662 0.05 1 3 2 o 511.331 603.238 180.00 1.17495 1.95 5 2 4 o 14.933 25.081 0.00 1.16348 0.06 2 3 0 o 46.873 101.829 0.00 1.16902 0.10 6 2 0 o 1168.392 1012.222 180.00 1.15041 2.05 3 0 9 o 9.221 20.794 0.00 1.17197 0.02 0 3 3 o 162.394 155.362 0.00 1.15489 0.29 2 3 1 o 260.701 437.254 180.00 1.16300 1.01 6 2 1 o 280.289 275.092 0.00 1.14467 1.01 2 1 9 o 41.545 65.899 0.00 1.16177 0.15 6 0 6 o 3.550 6.508 180.00 1.17361 0.01 7 0 4 o 80.155 138.162 0.00 1.16429 0.16 2 3 2 o 250.152 241.406 0.00 1.14550 0.88 1 3 3 o 72.874 70.689 0.00 1.14533 0.26 7 1 3 o 348.415 319.326 180.00 1.14687 1.24 4 1 8 o 81.310 80.238 0.00 1.14500 0.29 4 2 6 o 3.064 2.698 0.00 1.13420 0.01 0 0 10 o 99.929 87.892 0.00 1.14775 0.09 5 1 7 o 558.193 541.224 0.00 1.14551 1.97 1 0 10 o 817.886 764.479 180.00 1.13836 1.42