# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_guettardite _shelx_title ' guettardite in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1003.93 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.9959 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.5271 _cell_length_b 7.9707 _cell_length_c 20.1019 _cell_angle_alpha 90.000 _cell_angle_beta 101.814 _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 2 0 0 144542.67 132109.09 4660.26 o 3 0 0 6806.23 6854.16 483.04 o 4 0 0 36329.16 31028.15 1577.11 o 5 0 0 3896.02 3127.78 430.04 o 6 0 0 65755.18 58414.63 3029.18 o 7 0 0 14499.07 15915.17 1432.06 o 8 0 0 7360.05 9058.19 1488.91 o 2 1 0 14591.99 15158.80 421.78 o 3 1 0 2106.85 3444.12 517.39 o 4 1 0 1276.97 1789.95 276.13 o 5 1 0 13507.58 13816.31 507.86 o 6 1 0 26713.19 29021.10 1834.31 o 7 1 0 628.15 670.87 503.49 o 8 1 0 26878.56 29769.28 1038.73 o 0 2 0 78203.14 81853.24 1680.12 o 1 2 0 3038.76 4041.19 279.04 o 2 2 0 2923.35 3187.15 242.86 o 3 2 0 714.98 642.14 203.37 o 4 2 0 22026.21 27152.56 2172.95 o 5 2 0 5201.73 5627.27 469.66 o 6 2 0 73338.62 68435.13 2121.42 o 7 2 0 59.18 -97.71 383.13 o 8 2 0 203.81 153.80 472.62 o 1 3 0 262.28 346.45 174.12 o 2 3 0 53958.01 55540.54 2119.71 o 3 3 0 9511.59 8931.98 454.73 o 4 3 0 27817.10 27686.55 1102.20 o 6 3 0 18466.54 19143.25 1106.72 o 7 3 0 1885.21 1285.59 312.57 o 0 4 0 12354.91 14829.84 2124.09 o 1 4 0 3494.80 4194.32 660.98 o 2 4 0 80079.57 94332.34 3319.28 o 3 4 0 724.74 1164.59 463.86 o 4 4 0 49934.87 48219.84 1024.08 o 5 4 0 2423.14 3616.07 532.16 o 6 4 0 330.10 351.21 328.97 o 7 4 0 98.22 379.09 296.42 o 1 5 0 29784.53 31204.35 2819.70 o 2 5 0 25560.14 26209.84 615.85 o 3 5 0 2005.47 3033.46 573.56 o 4 5 0 234.03 1576.08 765.94 o 5 5 0 6862.58 6232.78 637.46 o 6 5 0 157.19 -63.94 327.81 o 0 6 0 31799.97 31406.25 1220.09 o 1 6 0 1180.53 1100.49 389.74 o 2 6 0 82853.89 79737.57 1279.40 o 3 6 0 3891.98 4924.09 694.08 o 4 6 0 64673.64 57077.86 1768.87 o 5 6 0 3844.13 5040.06 685.09 o 1 7 0 5457.30 10204.15 1739.70 o 2 7 0 5648.42 7286.24 761.26 o 4 7 0 17395.01 16463.61 963.76 o 0 8 0 3652.06 3056.57 1121.04 o -8 1 1 3432.21 4179.12 625.84 o -7 1 1 215.40 712.78 505.29 o -6 1 1 54395.88 53177.14 2046.71 o -5 1 1 37998.45 36074.82 1473.91 o -4 1 1 497.22 1447.81 319.62 o -2 1 1 98.17 296.02 188.09 o 0 1 1 4009.28 4479.57 136.24 o 1 1 1 9523.36 9187.55 353.24 o 2 1 1 164785.05 164309.06 4804.37 o 3 1 1 493.35 1087.42 228.40 o 4 1 1 8608.53 8815.26 363.98 o 5 1 1 268.62 595.43 271.60 o 6 1 1 26624.44 30949.31 2685.85 o 7 1 1 343.29 769.80 495.61 o 8 1 1 38339.80 38145.37 1268.19 o -8 2 1 3462.60 4421.27 633.37 o -7 2 1 160.26 -12.96 381.07 o -6 2 1 110735.24 108881.25 1818.82 o -5 2 1 1844.46 2208.26 384.00 o -4 2 1 67056.51 67394.74 2335.05 o -3 2 1 25.79 104.54 169.13 o -2 2 1 130959.47 124324.27 3274.59 o -1 2 1 2558.64 2946.10 224.38 o 0 2 1 166013.67 179599.39 2727.85 o 1 2 1 1249.33 1966.06 201.23 o 2 2 1 477469.25 488045.09 14228.11 o 3 2 1 3294.89 3890.10 305.63 o 4 2 1 36297.95 34405.36 999.45 o 5 2 1 6170.52 6255.55 434.90 o 6 2 1 6560.23 9235.92 602.32 o 7 2 1 8630.84 10508.34 592.67 o 8 2 1 2990.08 5425.00 673.16 o -7 3 1 47420.99 46953.10 1790.54 o -6 3 1 28.90 702.00 319.68 o -5 3 1 2474.46 2703.57 319.43 o -4 3 1 57902.71 53439.14 1583.33 o -3 3 1 22.56 163.12 208.40 o -2 3 1 2130.14 6257.31 2546.24 o -1 3 1 2139.83 2220.94 230.09 o 0 3 1 48874.35 53142.07 720.57 o 2 3 1 20762.06 24474.50 670.31 o 3 3 1 64283.34 58484.74 1249.98 o 4 3 1 2942.09 3650.31 350.40 o 5 3 1 1852.85 1177.07 301.77 o 6 3 1 918.43 1332.28 362.38 o 7 3 1 61464.23 62255.14 2853.26 o -7 4 1 7277.68 8114.86 537.68 o -6 4 1 12864.41 13357.02 752.37 o -5 4 1 1246.71 1413.30 446.37 o -4 4 1 71855.41 67790.51 948.21 o -3 4 1 9689.54 11549.92 1320.84 o -2 4 1 182491.06 190198.95 3729.21 o -1 4 1 1250.61 1947.57 251.68 o 0 4 1 105318.70 111501.13 2836.25 o 1 4 1 4803.21 4937.52 460.03 o 3 4 1 10338.29 12317.41 1043.95 o 4 4 1 9956.79 11196.94 660.53 o 5 4 1 4498.90 5768.68 538.68 o 6 4 1 9447.20 9766.64 854.73 o 7 4 1 12.89 -328.58 410.32 o -6 5 1 1231.68 2027.17 535.89 o -5 5 1 21823.80 19012.93 830.87 o -4 5 1 2078.92 2775.86 475.22 o -1 5 1 12407.62 16128.92 622.44 o 0 5 1 4998.77 6424.92 466.23 o 1 5 1 22378.62 23463.43 1318.96 o 4 5 1 111517.56 109746.90 3897.14 o 5 5 1 1102.58 1178.22 403.72 o 6 5 1 48523.58 42354.76 1030.42 o -5 6 1 551.62 1060.05 455.68 o -4 6 1 9631.17 12341.80 879.69 o -3 6 1 2581.49 1750.79 574.94 o -2 6 1 38096.29 41695.27 1317.56 o -1 6 1 291.84 667.27 468.50 o 0 6 1 784.38 2023.86 406.15 o 1 6 1 26.47 506.44 371.80 o 2 6 1 662.97 1098.46 542.36 o 3 6 1 19555.99 15889.08 934.88 o 4 6 1 3439.73 8502.43 2841.26 o 5 6 1 14852.67 14243.33 703.14 o -4 7 1 11581.98 11594.61 901.37 o -2 7 1 149.80 519.39 503.08 o -1 7 1 3057.27 8893.15 2630.44 o 0 7 1 25884.87 24562.56 863.02 o 1 7 1 3882.02 6423.96 1026.44 o 2 7 1 57.08 214.44 488.65 o 3 7 1 435.52 1693.10 568.98 o -8 0 2 16619.75 22867.89 1926.94 o -7 0 2 5240.95 7488.78 957.46 o -6 0 2 46743.71 48768.57 2434.33 o -5 0 2 848.56 991.58 357.67 o -4 0 2 1007873.56 1004856.63 33483.95 o -3 0 2 50.83 -150.17 206.98 o -2 0 2 63501.78 61897.56 5104.51 o 0 0 2 34157.52 25103.07 4602.03 o 2 0 2 162756.39 149467.02 6365.63 o 3 0 2 7039.70 14610.07 2630.04 o 4 0 2 15667.93 14633.99 1281.41 o 5 0 2 23470.79 20850.22 2473.96 o 6 0 2 3664.23 4565.12 795.26 o 7 0 2 4396.21 5098.96 938.34 o 8 0 2 2156.17 5263.57 1331.22 o -8 1 2 296.81 703.69 407.15 o -7 1 2 51.69 1174.15 845.68 o -6 1 2 7073.23 8174.65 528.37 o -5 1 2 31773.89 29228.07 1490.34 o -4 1 2 446.43 457.86 209.66 o -3 1 2 52548.62 47240.57 746.07 o -2 1 2 13014.68 12474.79 501.08 o -1 1 2 3861.27 4784.20 156.84 o 0 1 2 11915.52 12222.96 319.91 o 1 1 2 3206.93 4185.34 198.44 o 2 1 2 82311.02 86168.25 3247.99 o 3 1 2 1724.90 2694.78 313.99 o 4 1 2 77685.37 70283.34 3596.26 o 5 1 2 14158.12 14849.57 666.82 o 6 1 2 5118.33 6330.39 543.83 o 7 1 2 2451.18 2194.97 560.19 o 8 1 2 4883.31 4503.59 613.17 o -8 2 2 1560.68 1265.55 431.78 o -7 2 2 3704.06 5712.19 615.21 o -6 2 2 1309.15 2917.91 448.72 o -5 2 2 3580.11 5473.13 392.98 o -4 2 2 51132.36 48599.79 1902.59 o -3 2 2 210.65 395.39 185.58 o -2 2 2 1634.77 2454.08 227.44 o 0 2 2 95249.83 105464.78 2847.12 o 1 2 2 2620.24 2626.77 211.16 o 2 2 2 291352.66 283875.72 8628.28 o 3 2 2 755.87 1285.48 174.43 o 4 2 2 25227.31 31430.01 2997.04 o 5 2 2 74.40 -37.73 265.38 o 6 2 2 864.50 2584.57 699.42 o 7 2 2 7555.39 9276.14 593.86 o -7 3 2 1383.84 1699.21 353.38 o -6 3 2 8030.26 9343.30 872.16 o -5 3 2 634.09 1010.53 280.17 o -4 3 2 3537.14 5058.17 568.63 o -3 3 2 129.41 371.38 198.50 o -2 3 2 69069.59 68957.40 769.65 o -1 3 2 6711.75 5759.37 290.72 o 0 3 2 48559.86 52730.20 1148.48 o 1 3 2 3184.64 3945.54 274.53 o 2 3 2 65971.69 73565.39 4322.84 o 3 3 2 19505.60 17204.57 386.60 o 4 3 2 88238.98 89404.51 4301.17 o 5 3 2 405.65 1307.06 313.96 o 6 3 2 38236.79 40026.30 2171.80 o 7 3 2 71.91 283.96 364.44 o -7 4 2 26.71 -133.93 404.30 o -5 4 2 2383.40 2823.08 414.93 o -3 4 2 4283.68 5390.14 694.15 o -2 4 2 141905.17 140661.55 2706.98 o 0 4 2 72233.97 74986.10 2194.67 o 1 4 2 1162.72 3194.22 1110.65 o 2 4 2 8895.10 10286.30 422.91 o 3 4 2 278.86 196.03 427.26 o 4 4 2 61936.99 57430.35 1923.15 o 5 4 2 16509.76 16580.58 717.24 o 6 4 2 3979.59 3045.55 480.91 o 7 4 2 1711.05 2861.12 533.28 o -6 5 2 5695.33 4636.13 573.45 o -5 5 2 35059.30 30122.88 1159.02 o -4 5 2 1480.24 2758.77 486.72 o -3 5 2 5.32 577.48 416.02 o -2 5 2 31473.33 32504.74 1216.16 o 0 5 2 452.68 907.64 397.45 o 1 5 2 15389.74 15160.87 1204.91 o 2 5 2 10589.38 13744.29 1203.25 o 3 5 2 3058.68 4350.85 805.95 o 4 5 2 13119.12 11109.74 634.96 o 5 5 2 154.26 -169.36 327.47 o 6 5 2 4403.79 3924.41 520.52 o -5 6 2 220.75 -196.56 384.62 o -4 6 2 7312.58 8491.37 746.69 o -3 6 2 1048.75 737.17 519.44 o -2 6 2 94719.08 90689.97 1187.44 o -1 6 2 571.35 900.71 404.97 o 0 6 2 86804.92 85920.71 1314.13 o 2 6 2 8049.44 10388.16 1078.53 o 4 6 2 5775.22 7426.98 1097.41 o 5 6 2 10337.58 12697.70 703.70 o -4 7 2 1.68 -419.87 419.87 o -3 7 2 12510.88 12135.70 879.59 o -2 7 2 9814.43 10817.88 829.95 o -1 7 2 2775.71 4302.85 617.36 o 0 7 2 34874.80 34372.11 988.99 o 1 7 2 467.28 710.00 403.46 o 2 7 2 2137.90 1681.87 474.01 o 3 7 2 1099.22 1213.84 453.15 o -8 1 3 646.49 1698.18 398.73 o -6 1 3 31.48 263.48 299.49 o -5 1 3 4633.63 7193.68 1016.15 o -4 1 3 21722.99 21425.74 511.83 o -3 1 3 17781.92 15921.32 448.40 o -2 1 3 195584.16 190320.80 4485.07 o -1 1 3 368.14 962.95 133.70 o 0 1 3 2195.12 3050.42 157.33 o 1 1 3 1970.82 3151.92 255.25 o 2 1 3 168145.94 186230.53 8251.50 o 3 1 3 336.55 240.80 196.84 o 4 1 3 193980.44 181741.88 9231.36 o 5 1 3 32129.04 29015.82 1019.36 o 6 1 3 26548.86 26411.26 754.76 o 7 1 3 2379.12 3595.28 593.29 o -8 2 3 8878.70 10797.64 746.55 o -7 2 3 26.10 6589.74 3416.72 o -6 2 3 45221.30 44237.43 1336.92 o -5 2 3 428.28 -52.11 253.46 o -4 2 3 90490.13 85180.33 2142.89 o -3 2 3 5521.65 4802.66 262.63 o -2 2 3 424344.66 442462.16 10052.67 o -1 2 3 975.73 1075.97 155.09 o 0 2 3 78684.71 79903.02 2263.92 o 1 2 3 623.14 762.92 165.26 o 2 2 3 447.13 837.28 185.37 o 3 2 3 23729.04 20598.62 776.57 o 5 2 3 14577.98 13401.24 522.94 o 6 2 3 117.59 169.11 386.83 o 7 2 3 558.49 1714.05 399.07 o -7 3 3 1066.79 1305.52 354.74 o -6 3 3 4575.23 6458.50 472.72 o -5 3 3 2454.08 2487.00 325.25 o -4 3 3 32066.02 32064.36 1034.32 o -2 3 3 42136.32 39131.39 542.35 o 0 3 3 6698.83 7581.11 310.97 o 1 3 3 14400.51 17342.12 415.07 o 2 3 3 217.91 653.93 190.12 o 3 3 3 88711.02 78678.06 2343.85 o 5 3 3 4127.34 5337.44 527.13 o 6 3 3 28688.55 29401.98 1134.76 o 7 3 3 53.02 -344.96 344.96 o -7 4 3 7650.54 7939.30 685.84 o -6 4 3 46146.90 41832.58 1858.12 o -5 4 3 1832.38 2231.88 448.86 o -4 4 3 53486.49 55906.61 1485.72 o -3 4 3 524.87 974.70 272.21 o -2 4 3 11927.01 12505.29 805.07 o -1 4 3 414.74 433.64 172.41 o 0 4 3 14104.04 15963.31 447.81 o 1 4 3 4017.30 4996.41 401.45 o 2 4 3 68612.48 71248.77 1682.21 o 3 4 3 1591.42 3550.81 792.96 o 4 4 3 26655.93 24340.85 763.69 o 5 4 3 12102.69 13092.37 795.48 o 6 4 3 5525.11 6157.25 616.17 o -6 5 3 194.18 538.61 420.98 o -5 5 3 16997.41 19932.16 1199.66 o -4 5 3 1343.02 1116.71 540.81 o -3 5 3 604.52 1419.33 297.33 o -2 5 3 6186.88 5835.97 378.07 o 0 5 3 250361.84 265620.50 2737.66 o 2 5 3 98479.43 90633.66 1712.99 o 4 5 3 4838.40 5231.21 596.33 o 5 5 3 2727.04 2945.21 473.01 o 6 5 3 27119.47 24714.71 1137.82 o -5 6 3 804.30 664.57 395.60 o -4 6 3 5879.20 7330.90 794.83 o -3 6 3 171.76 1005.10 494.80 o -2 6 3 131.99 434.47 400.72 o 0 6 3 2587.71 3016.57 484.70 o 1 6 3 169.25 448.46 330.87 o 3 6 3 1455.10 1241.31 451.16 o 4 6 3 169.75 -176.87 318.22 o 5 6 3 248.02 133.83 349.18 o -4 7 3 12431.31 12449.08 807.16 o -3 7 3 10322.03 9649.20 803.82 o -2 7 3 78.22 -211.23 407.22 o -1 7 3 51.70 275.21 295.24 o 0 7 3 29836.40 27520.13 812.05 o 1 7 3 14859.80 12207.95 622.04 o 2 7 3 2618.27 2429.55 502.04 o -8 0 4 96415.24 93583.73 1951.90 o -7 0 4 723.80 1239.96 775.30 o -6 0 4 2787.20 2982.77 451.94 o -5 0 4 8760.36 9590.07 465.95 o -4 0 4 32710.26 27244.11 1217.53 o -2 0 4 125960.83 128482.81 1949.24 o -1 0 4 10184.16 8700.49 397.78 o 0 0 4 20066.61 19736.49 737.97 o 1 0 4 38376.68 32390.14 670.22 o 2 0 4 15880.42 13837.79 1463.16 o 3 0 4 82.80 -239.32 239.32 o 5 0 4 40560.29 36613.36 2951.13 o 6 0 4 53144.57 48232.93 6013.20 o 7 0 4 6962.86 7298.57 996.56 o -8 1 4 58.46 50.05 408.86 o -7 1 4 23217.60 25242.27 1282.15 o -6 1 4 4669.00 5139.91 828.23 o -5 1 4 7.22 375.11 264.64 o -4 1 4 20905.57 19440.14 508.76 o -3 1 4 10442.45 9055.26 263.70 o -2 1 4 110583.91 111671.29 1284.14 o -1 1 4 5875.81 5991.68 276.25 o 0 1 4 78500.87 79866.55 2152.31 o 1 1 4 11354.68 10072.82 338.16 o 2 1 4 788.21 1136.81 217.77 o 3 1 4 7338.54 6418.92 575.25 o 4 1 4 28772.70 28763.07 1570.01 o 5 1 4 64844.23 55225.12 2250.81 o 6 1 4 6820.35 6021.80 510.43 o 7 1 4 1374.81 1810.18 552.35 o -8 2 4 15702.13 17000.08 830.46 o -6 2 4 843.40 121.17 340.22 o -5 2 4 470.60 362.55 237.72 o -4 2 4 67711.72 62799.24 748.02 o -3 2 4 1574.27 1967.55 240.45 o -2 2 4 192384.16 214521.94 4126.13 o -1 2 4 189.59 270.93 139.19 o 0 2 4 135766.41 143191.31 4840.19 o 2 2 4 1188.21 1611.72 215.99 o 3 2 4 19900.26 18532.83 464.31 o 4 2 4 11782.64 12233.24 808.47 o 5 2 4 1974.83 2483.88 350.21 o 6 2 4 8893.43 10459.07 651.77 o 7 2 4 36781.98 38470.39 1707.41 o -7 3 4 107.59 -95.09 300.90 o -6 3 4 21201.88 20427.26 597.42 o -5 3 4 4.37 -35.09 227.03 o -4 3 4 41352.77 37978.41 712.69 o -2 3 4 85263.35 84068.32 1120.35 o -1 3 4 27686.05 27494.57 745.42 o 0 3 4 204862.45 209299.84 4663.06 o 1 3 4 203.78 718.04 199.37 o 2 3 4 130756.35 141992.28 3211.84 o 4 3 4 150848.09 148693.47 6107.94 o 5 3 4 1853.01 3070.17 558.37 o 6 3 4 40894.64 37808.64 1470.76 o 7 3 4 77.84 315.74 359.91 o -7 4 4 2613.99 3994.24 761.02 o -6 4 4 53155.74 48084.72 1305.03 o -4 4 4 27595.00 30248.30 1480.60 o -2 4 4 14786.27 14526.10 522.30 o -1 4 4 4189.72 4968.13 251.00 o 0 4 4 99093.67 101993.17 2978.65 o 1 4 4 15175.24 14047.05 468.68 o 2 4 4 21718.76 22302.02 533.04 o 4 4 4 21418.59 21157.26 863.52 o 5 4 4 2149.19 4301.39 580.79 o 6 4 4 198.79 -376.08 376.08 o -6 5 4 9844.03 12112.14 730.73 o -5 5 4 1314.22 1809.09 435.73 o -4 5 4 145.62 877.30 516.58 o -3 5 4 4654.10 4350.82 433.86 o -2 5 4 10573.73 11865.90 763.55 o -1 5 4 894.41 1316.48 325.08 o 0 5 4 32070.36 34628.28 1422.34 o 1 5 4 2421.20 4642.82 1009.52 o 2 5 4 11059.66 14267.54 743.58 o 4 5 4 1757.17 3055.31 526.27 o 5 5 4 5183.49 5180.90 612.22 o -5 6 4 1291.87 2304.54 752.26 o -4 6 4 30305.13 33442.67 1102.29 o -3 6 4 197.86 2317.43 899.21 o -2 6 4 9691.73 9912.31 612.44 o -1 6 4 1003.97 1056.12 385.87 o 0 6 4 10280.38 11671.86 579.72 o 1 6 4 5982.61 7524.57 509.95 o 2 6 4 15.32 775.03 431.63 o 3 6 4 4675.48 5021.52 712.97 o 4 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