# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_fiz0 _shelx_title ' fizelyite3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1778.45 _exptl_crystal_F_000 3236.70 _reflns_d_resolution_high 0.7200 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.2767 _cell_length_b 13.2345 _cell_length_c 8.7230 _cell_angle_alpha 90.000 _cell_angle_beta 90.401 _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 8473.08 34.92 58.95 o 4 0 0 3328.54 5756.92 464.32 o 6 0 0 260719.78 237605.42 6194.84 o 8 0 0 162821.55 158459.42 4411.43 o 10 0 0 1486063.38 1490188.00 45047.43 o 12 0 0 83.64 207.50 487.93 o 14 0 0 71066.23 67696.84 7294.93 o 16 0 0 213014.73 215947.77 6235.41 o 18 0 0 11105.41 11703.70 1685.86 o 20 0 0 161807.25 179690.63 5712.74 o 22 0 0 199.39 541.59 721.15 o 24 0 0 21733.93 18573.23 2295.99 o 26 0 0 50535.12 50619.42 3824.15 o 1 1 0 4915.68 -39.62 39.62 o 2 1 0 3857.65 205.54 178.77 o 3 1 0 16299.85 13127.35 355.83 o 4 1 0 2414.24 3662.15 209.29 o 5 1 0 134.45 84.76 163.46 o 6 1 0 3531.28 4218.46 292.43 o 7 1 0 4217.84 3506.94 302.49 o 8 1 0 6805.98 5143.78 371.96 o 9 1 0 1663.22 1903.66 281.78 o 10 1 0 2951.82 2859.97 480.10 o 11 1 0 2493.10 2548.81 351.43 o 12 1 0 4.98 90.37 257.53 o 13 1 0 22364.79 20481.33 877.55 o 14 1 0 448.45 445.98 346.49 o 15 1 0 150.38 -54.94 357.13 o 16 1 0 3224.82 2610.12 511.53 o 17 1 0 2014.23 2553.40 541.14 o 18 1 0 32998.75 32271.29 1926.65 o 19 1 0 360.70 450.50 416.50 o 20 1 0 140.91 -82.71 486.47 o 21 1 0 1000.35 242.67 767.18 o 22 1 0 61.04 343.21 535.99 o 23 1 0 24842.89 28477.26 1576.97 o 24 1 0 336.16 511.28 690.79 o 25 1 0 20.71 -173.77 715.08 o 26 1 0 914.56 318.57 814.81 o 0 2 0 4003.65 2340.16 231.75 o 1 2 0 58882.20 48445.95 748.24 o 2 2 0 51543.92 53208.12 1200.42 o 3 2 0 16630.58 18946.06 532.35 o 4 2 0 142764.06 148685.03 2800.69 o 5 2 0 2856857.75 2870447.00 45407.01 o 6 2 0 528003.38 545079.31 8861.92 o 7 2 0 80407.61 78678.13 1835.80 o 8 2 0 12431.76 11557.85 670.65 o 9 2 0 4323.09 3626.24 438.59 o 10 2 0 761.78 1276.26 334.04 o 11 2 0 373298.13 360420.38 6678.62 o 12 2 0 18526.52 17726.74 779.32 o 13 2 0 13195.21 14201.76 743.07 o 14 2 0 64799.60 66680.31 1743.32 o 15 2 0 411325.41 406984.25 7672.36 o 16 2 0 5222.64 5603.37 716.49 o 17 2 0 32549.05 33295.68 1512.83 o 18 2 0 7871.70 7472.52 807.27 o 19 2 0 25721.05 24464.61 1322.47 o 20 2 0 22845.58 24680.22 1338.54 o 21 2 0 130732.06 136840.70 3973.74 o 22 2 0 570.31 1823.19 683.72 o 23 2 0 8046.91 7254.10 997.62 o 24 2 0 632.88 1244.02 715.91 o 25 2 0 46327.72 46475.43 2400.17 o 26 2 0 607.57 -504.93 726.73 o 1 3 0 3579.44 4892.70 203.46 o 2 3 0 28372.17 25222.62 578.59 o 3 3 0 0.62 145.87 135.87 o 4 3 0 11827.44 13280.50 647.27 o 5 3 0 12059.77 12412.51 560.13 o 6 3 0 546.30 501.52 226.79 o 7 3 0 6704.57 9677.65 485.13 o 8 3 0 52911.38 50768.85 1252.64 o 9 3 0 4041.80 4028.95 390.10 o 10 3 0 2856.97 1976.93 424.93 o 11 3 0 10291.20 10697.70 665.30 o 12 3 0 668.79 829.79 334.52 o 13 3 0 41376.11 43199.61 1672.79 o 14 3 0 717.38 748.10 374.44 o 15 3 0 399.10 -128.70 377.48 o 16 3 0 316.34 504.28 402.22 o 17 3 0 461.13 464.13 589.18 o 18 3 0 28115.84 28674.84 1645.42 o 19 3 0 8.95 -211.22 485.41 o 20 3 0 420.04 -164.32 520.05 o 21 3 0 1948.16 856.23 633.18 o 22 3 0 95.00 -167.08 579.51 o 23 3 0 3838.69 2573.53 780.74 o 24 3 0 1476.01 1161.53 762.58 o 25 3 0 113.41 257.40 661.92 o 26 3 0 461.89 368.69 1169.07 o 0 4 0 1453116.25 1478685.25 23524.04 o 1 4 0 266791.59 268033.94 3304.02 o 2 4 0 14780.33 12612.27 390.68 o 3 4 0 2082.43 2019.50 321.55 o 4 4 0 16729.08 14055.70 525.85 o 5 4 0 36963.65 34845.87 869.89 o 6 4 0 170601.09 164132.88 3170.71 o 7 4 0 199702.81 196189.39 3743.88 o 8 4 0 1193.97 1153.04 286.81 o 9 4 0 220787.70 229493.47 4393.68 o 10 4 0 963649.06 986301.81 17191.68 o 11 4 0 18982.65 19055.77 816.23 o 12 4 0 163950.67 160183.16 3638.51 o 13 4 0 590.84 -303.36 325.77 o 14 4 0 3524.04 3298.35 515.41 o 15 4 0 51623.05 49521.16 1651.82 o 16 4 0 249821.23 244588.94 5410.29 o 17 4 0 73280.33 74433.65 2210.05 o 18 4 0 2440.12 1715.71 543.58 o 19 4 0 35254.53 35324.48 1543.89 o 20 4 0 69367.05 68505.95 2474.32 o 21 4 0 4097.38 4110.40 795.40 o 22 4 0 8407.94 6946.23 1090.22 o 23 4 0 2526.45 1873.92 745.21 o 24 4 0 9632.41 6640.15 1030.72 o 25 4 0 13539.36 13201.53 2073.14 o 26 4 0 21429.64 13236.55 2765.70 o 1 5 0 2009.68 2473.13 175.75 o 2 5 0 13406.32 15429.39 442.61 o 3 5 0 47119.50 43618.84 883.45 o 4 5 0 266.14 296.48 154.83 o 5 5 0 4414.57 5044.03 405.20 o 6 5 0 17810.46 18653.13 715.75 o 7 5 0 5921.63 6428.23 469.35 o 8 5 0 13363.95 13069.63 642.94 o 9 5 0 2439.21 2983.78 383.65 o 10 5 0 2344.59 2496.31 389.15 o 11 5 0 8934.28 8812.50 612.98 o 12 5 0 1.22 -198.78 309.96 o 13 5 0 66145.90 67674.67 1940.18 o 14 5 0 1946.72 1952.34 488.54 o 15 5 0 6234.26 5622.53 656.68 o 16 5 0 314.39 -134.91 408.34 o 17 5 0 6385.78 7065.36 751.58 o 18 5 0 4858.73 4753.46 783.40 o 19 5 0 11150.11 10936.04 930.97 o 20 5 0 98.82 561.67 600.30 o 21 5 0 424.50 570.55 643.34 o 22 5 0 87.77 -540.84 567.34 o 23 5 0 18534.33 16996.49 2559.00 o 24 5 0 174.04 -555.48 1016.04 o 25 5 0 294.06 -5.36 1155.71 o 0 6 0 38550.43 36354.00 916.81 o 1 6 0 177.24 384.64 148.92 o 2 6 0 148584.47 149856.66 2099.92 o 3 6 0 20953.66 19293.46 567.70 o 4 6 0 789427.44 784467.63 11212.66 o 5 6 0 1118847.00 1150627.25 16314.34 o 6 6 0 88754.60 90118.16 2044.94 o 7 6 0 81746.08 81353.59 1916.90 o 8 6 0 2230.26 1790.76 341.71 o 9 6 0 825.80 1069.68 359.68 o 10 6 0 155426.34 158812.23 3313.90 o 11 6 0 57893.55 57062.82 1578.27 o 12 6 0 211170.89 212995.63 4312.56 o 13 6 0 64041.02 62963.85 1888.08 o 14 6 0 93888.95 91142.26 2470.15 o 15 6 0 149165.73 148154.83 3606.02 o 16 6 0 14406.08 13729.90 953.55 o 17 6 0 20739.43 18950.07 1125.51 o 18 6 0 4075.74 3445.69 639.30 o 19 6 0 4767.23 4441.68 744.67 o 20 6 0 43360.28 40855.05 2305.37 o 21 6 0 28645.73 26040.66 2441.42 o 22 6 0 29752.87 34909.40 2870.82 o 23 6 0 44963.89 49900.66 5779.48 o 24 6 0 6160.05 5638.16 1543.20 o 25 6 0 9260.66 8420.49 2514.91 o 1 7 0 332.05 345.35 151.06 o 2 7 0 48220.25 49026.60 946.28 o 3 7 0 7251.94 6391.31 377.86 o 4 7 0 6106.61 6521.82 417.33 o 5 7 0 3365.36 3410.33 354.46 o 6 7 0 2904.74 2590.47 297.41 o 7 7 0 634.42 261.77 311.04 o 8 7 0 83385.88 82923.38 2030.09 o 9 7 0 1812.59 1577.93 375.62 o 10 7 0 812.84 976.51 403.64 o 11 7 0 1916.43 2187.79 602.63 o 12 7 0 22979.64 22383.59 1182.27 o 13 7 0 2835.79 2769.45 637.34 o 14 7 0 5787.04 5450.41 666.09 o 15 7 0 105.45 -40.11 411.18 o 16 7 0 172.91 456.89 565.84 o 17 7 0 2594.77 2272.09 1219.97 o 18 7 0 27882.68 24676.58 1776.93 o 19 7 0 5265.64 3410.48 1615.25 o 20 7 0 674.11 -214.36 954.66 o 21 7 0 11.09 -313.85 930.31 o 22 7 0 1119.99 1374.59 1053.51 o 23 7 0 12089.20 7692.17 1659.24 o 24 7 0 1762.93 2566.93 2265.75 o 0 8 0 502613.59 516957.59 9255.92 o 1 8 0 447028.81 455303.69 5823.22 o 2 8 0 294403.59 292879.06 4080.31 o 3 8 0 13267.35 13192.40 566.57 o 4 8 0 35130.22 36347.66 970.63 o 5 8 0 18223.39 15934.48 661.78 o 6 8 0 168.52 -185.21 228.13 o 7 8 0 112504.88 112475.22 2668.40 o 8 8 0 135940.81 138475.31 2569.17 o 9 8 0 284538.16 282795.28 5112.54 o 10 8 0 90489.77 94043.55 2640.90 o 11 8 0 49559.44 51853.81 1663.49 o 12 8 0 87590.88 86784.91 2517.92 o 13 8 0 427.67 67.61 441.78 o 14 8 0 614.42 168.86 579.17 o 15 8 0 80491.38 79903.24 3696.67 o 16 8 0 3657.64 2493.92 1219.72 o 17 8 0 40713.29 38247.65 2149.54 o 18 8 0 77624.98 67136.92 3582.88 o 19 8 0 5256.13 6267.05 1328.04 o 20 8 0 25783.37 23605.62 2330.53 o 21 8 0 951.60 573.41 998.03 o 22 8 0 8678.17 6982.25 1579.54 o 23 8 0 10442.11 9648.22 1853.48 o 24 8 0 433.76 -339.06 1183.77 o 1 9 0 3918.33 3879.78 377.96 o 2 9 0 30330.18 30143.45 887.60 o 3 9 0 42364.14 41517.82 988.73 o 4 9 0 16288.60 17289.12 834.02 o 5 9 0 3724.01 2841.37 460.99 o 6 9 0 10248.48 10801.21 668.80 o 7 9 0 17890.46 18715.30 769.49 o 8 9 0 11867.30 12619.62 654.53 o 9 9 0 22542.83 23084.56 873.18 o 10 9 0 3164.07 3715.16 451.33 o 11 9 0 37.26 -220.37 343.16 o 12 9 0 3748.85 3586.56 717.26 o 13 9 0 20532.70 19608.17 1344.27 o 14 9 0 10777.53 11152.89 1217.43 o 15 9 0 1047.95 934.72 700.76 o 16 9 0 529.25 349.87 622.75 o 17 9 0 668.58 953.02 825.55 o 18 9 0 12070.88 12459.19 1872.85 o 19 9 0 1259.48 2558.89 1023.76 o 20 9 0 580.81 1086.57 2825.78 o 21 9 0 106.78 265.58 960.60 o 22 9 0 372.32 -245.31 1054.98 o 23 9 0 10013.28 10276.10 2626.68 o 0 10 0 6667.27 7459.51 1034.96 o 1 10 0 1519.80 1160.83 326.05 o 2 10 0 11516.91 12092.69 702.57 o 3 10 0 245564.45 245046.86 4416.02 o 4 10 0 125036.67 124907.03 2750.13 o 5 10 0 62767.52 64093.13 1850.99 o 6 10 0 58892.66 59721.40 1798.62 o 7 10 0 154403.78 152144.84 3237.41 o 8 10 0 16257.44 17680.05 917.85 o 9 10 0 11445.04 12369.26 825.36 o 10 10 0 24482.88 22681.25 1007.13 o 11 10 0 1121.50 569.06 365.80 o 12 10 0 71336.92 72209.63 2550.65 o 13 10 0 103623.45 106564.80 4154.61 o 14 10 0 39538.00 42820.14 2983.06 o 15 10 0 20954.79 22821.14 1738.41 o 16 10 0 470.66 756.39 1200.74 o 17 10 0 44372.01 49087.81 7377.46 o 18 10 0 71.55 -225.94 771.76 o 19 10 0 3754.68 2347.28 1206.45 o 20 10 0 49455.20 48744.10 5451.48 o 21 10 0 552.69 444.13 1623.62 o 22 10 0 4203.90 2119.21 1288.65 o 1 11 0 3542.58 3599.26 495.53 o 2 11 0 11891.03 12259.72 745.90 o 3 11 0 890.02 671.10 356.03 o 4 11 0 24615.45 23468.60 1696.50 o 5 11 0 266.66 -82.09 383.84 o 6 11 0 382.54 283.32 353.01 o 7 11 0 9049.58 8973.50 710.00 o 8 11 0 4519.58 4590.34 882.40 o 9 11 0 12297.62 11809.66 928.87 o 10 11 0 12371.25 13384.10 1003.78 o 11 11 0 1570.18 1420.48 555.84 o 12 11 0 618.18 1265.79 579.15 o 13 11 0 5969.95 5921.72 833.27 o 14 11 0 9192.07 8685.61 1009.24 o 15 11 0 12555.79 11490.47 1593.47 o 16 11 0 1203.72 850.75 1098.93 o 17 11 0 3304.76 4565.17 1262.64 o 18 11 0 11447.09 9119.54 1621.09 o 19 11 0 279.25 853.40 980.47 o 20 11 0 2311.07 3372.64 1601.03 o 21 11 0 326.85 439.09 1114.57 o 0 12 0 17349.65 17516.40 2182.99 o 1 12 0 52578.76 52897.70 1636.64 o 2 12 0 118154.85 119398.77 2771.30 o 3 12 0 7251.49 7773.13 823.80 o 4 12 0 5802.47 7185.39 745.26 o 5 12 0 15158.74 15838.38 1188.30 o 6 12 0 19095.61 20564.88 1071.16 o 7 12 0 34610.61 34968.71 1548.68 o 8 12 0 195730.97 205284.31 4817.59 o 9 12 0 38382.48 42363.26 1782.39 o 10 12 0 35585.65 38547.86 1794.54 o 11 12 0 452.82 1312.48 610.18 o 12 12 0 44605.33 41741.77 2095.44 o 13 12 0 7133.53 5586.23 1082.04 o 14 12 0 15455.94 17027.51 4994.99 o 15 12 0 31082.12 30102.59 4005.63 o 16 12 0 3889.50 5745.18 1350.18 o 17 12 0 12912.91 11754.99 1850.61 o 18 12 0 77070.23 76285.69 4226.02 o 19 12 0 322.23 1117.08 1134.82 o 20 12 0 7362.69 6770.81 1640.40 o 1 13 0 2440.16 2976.70 539.30 o 2 13 0 57.81 113.24 429.04 o 3 13 0 11833.51 12241.63 1073.14 o 4 13 0 2585.19 3074.19 682.53 o 5 13 0 317.70 126.17 521.76 o 6 13 0 1749.29 1396.55 598.79 o 7 13 0 3906.73 4245.77 763.85 o 8 13 0 1937.46 3042.61 693.93 o 9 13 0 580.81 765.39 589.12 o 10 13 0 11191.73 12009.46 1201.51 o 11 13 0 232.83 430.88 734.80 o 12 13 0 3665.31 3944.14 1035.50 o 13 13 0 9721.15 8588.55 2758.25 o 14 13 0 385.24 802.13 957.94 o 15 13 0 2153.33 1936.30 1146.18 o 16 13 0 4148.33 3692.19 1319.08 o 17 13 0 182.91 88.56 976.00 o 18 13 0 327.26 877.28 1057.41 o 0 14 0 5180.56 3816.89 967.51 o 1 14 0 15779.16 16599.12 1183.16 o 2 14 0 3913.84 3035.67 678.65 o 3 14 0 150540.06 159803.34 5244.41 o 4 14 0 27440.41 24537.27 1809.71 o 5 14 0 6975.98 5794.09 1039.59 o 6 14 0 29.81 458.99 614.97 o 7 14 0 50296.93 59342.80 2746.96 o 8 14 0 30580.88 34409.52 1874.02 o 9 14 0 9536.53 8062.82 1520.01 o 10 14 0 4070.77 5478.51 1282.89 o 11 14 0 22826.34 25099.81 4180.58 o 12 14 0 346.93 -124.46 1199.33 o 13 14 0 95927.25 104225.59 6624.74 o 14 14 0 38.48 1366.21 1018.58 o 15 14 0 19589.37 21771.21 2433.63 o 16 14 0 4415.22 2728.34 1369.11 o 17 14 0 8824.45 6194.16 1620.37 o 1 15 0 10721.43 10925.81 1197.34 o 2 15 0 3309.32 2553.32 944.31 o 3 15 0 9738.15 9768.54 1326.44 o 4 15 0 226.72 -741.28 741.28 o 5 15 0 1809.89 1267.73 725.12 o 6 15 0 358.39 -176.48 646.13 o 7 15 0 3434.51 4029.52 1066.45 o 8 15 0 8934.92 9459.42 1476.14 o 9 15 0 2440.96 1366.77 1537.39 o 10 15 0 115.14 -204.73 901.66 o 11 15 0 804.39 -305.49 1156.90 o 12 15 0 533.27 2186.51 1490.68 o 13 15 0 12.93 -1204.98 1204.98 o 14 15 0 2113.66 1196.53 1436.96 o 15 15 0 67.36 -1063.55 1213.46 o 0 16 0 7619.14 6854.40 2297.06 o 1 16 0 162.23 -277.53 837.24 o 2 16 0 41785.48 46946.82 3374.99 o 3 16 0 29612.29 33580.63 2512.49 o 4 16 0 154.04 155.36 881.24 o 5 16 0 4027.51 3496.62 1106.16 o 6 16 0 1542.64 624.74 902.74 o 7 16 0 2733.99 3771.65 1113.09 o 8 16 0 66300.05 79050.88 5575.88 o 9 16 0 1208.36 1393.88 1132.07 o 10 16 0 10741.34 9154.60 2359.38 o 11 16 0 4478.36 4390.22 1807.57 o 12 16 0 4634.00 7937.49 2206.43 o 13 16 0 15594.44 15271.75 2905.54 o 1 17 0 576.35 1227.67 1252.04 o 2 17 0 4555.72 5421.60 1508.56 o 3 17 0 610.33 3711.05 1412.55 o 4 17 0 3419.03 1984.33 1133.88 o 5 17 0 2730.11 1084.97 1034.63 o 6 17 0 2453.87 1846.38 1127.26 o 7 17 0 201.50 650.67 1187.86 o 8 17 0 175.62 181.30 1550.07 o 9 17 0 7045.65 4704.37 2127.29 o 10 17 0 439.49 198.00 1405.82 o 0 18 0 373.05 141.43 1770.70 o 1 18 0 437.32 839.71 1223.91 o 2 18 0 8589.82 7042.80 1722.06 o 3 18 0 32058.00 31188.63 3134.12 o 4 18 0 23.88 176.67 1042.69 o 5 18 0 5255.49 6466.53 1513.68 o -25 0 1 11125.90 10224.03 2608.34 o -23 0 1 23795.63 23092.17 2503.19 o -21 0 1 10957.16 9723.90 1641.85 o -19 0 1 20572.90 21965.90 2127.37 o -17 0 1 22157.10 20940.52 1980.09 o -15 0 1 18380.54 17067.73 1299.51 o -13 0 1 4733.82 5774.03 1424.29 o -11 0 1 38335.24 35576.74 1675.96 o -9 0 1 5830.92 6312.71 703.50 o -7 0 1 27015.21 24665.37 972.95 o -5 0 1 20539.65 20241.15 698.04 o -3 0 1 4461.12 5207.46 298.78 o -1 0 1 345.65 94.70 193.77 o 1 0 1 3785.51 -118.86 118.86 o 3 0 1 13806.71 13470.32 685.27 o 5 0 1 7965.15 8366.94 710.28 o 7 0 1 46189.40 46429.04 1377.15 o 9 0 1 14220.29 14381.14 928.62 o 11 0 1 2691.29 3970.89 646.08 o 13 0 1 14705.31 16904.52 1465.73 o 15 0 1 23892.99 23240.61 1878.78 o 17 0 1 16974.13 16881.35 1210.08 o 19 0 1 2653.65 3189.87 733.63 o 21 0 1 13103.72 15057.72 1309.62 o 23 0 1 1724.46 1990.99 747.06 o 25 0 1 9267.07 9890.50 1113.47 o -26 1 1 6612.69 6660.06 1719.24 o -25 1 1 1610.88 2499.12 1237.62 o -24 1 1 2231.38 1606.67 1097.69 o -23 1 1 7715.25 6949.42 1850.70 o -22 1 1 547.56 931.62 756.54 o -21 1 1 14354.79 14501.39 1581.65 o -20 1 1 686.84 1272.61 840.12 o -19 1 1 704.54 594.31 558.01 o -18 1 1 5170.18 4489.04 964.83 o -17 1 1 600.83 652.73 440.32 o -16 1 1 43903.63 44191.41 1544.03 o -15 1 1 14936.42 14575.83 880.53 o -14 1 1 1054.86 898.77 436.64 o -13 1 1 6357.94 7152.64 614.37 o -12 1 1 2659.70 1841.60 381.66 o -11 1 1 7923.22 7679.05 562.86 o -10 1 1 2759.86 3804.90 368.42 o -9 1 1 5226.69 4898.67 411.37 o -8 1 1 53506.65 55438.84 1285.61 o -7 1 1 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