#------------------------------------------------------------------------------ #$Date: 2020-07-07 08:01:05 +0300 (Tue, 07 Jul 2020) $ #$Revision: 254052 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108617.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108617 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.8621 _cell_length_b 19.8621 _cell_length_c 19.8621 _exptl_crystal_F_000 10889.88 _reflns_d_resolution_high 0.6322 _cod_data_source_file ra5078Mg9Ni6Ga14sup2.hkl _cod_data_source_block Mg9Ni6Ga14 _shelx_title ' mg9ni6ga14_cub_0m in Fd-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 3043.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' 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 1 1 1 352699.97 362779.38 2741.79 o 0 2 2 3366.31 814.81 397.53 o 2 2 2 13473.22 17267.03 640.94 o 1 1 3 369379.59 410613.53 2129.36 o 1 3 3 274316.59 268113.03 1585.17 o 3 3 3 496389.78 620211.88 4784.96 o 0 0 4 87151.51 93884.20 2178.90 o 2 2 4 396520.34 366490.62 1958.07 o 0 4 4 1367251.88 1417950.12 9665.41 o 2 4 4 39945.32 43092.55 684.67 o 4 4 4 40911.25 31674.63 1267.52 o 1 1 5 550006.69 579695.62 3417.24 o 1 3 5 474716.72 504248.81 1966.39 o 3 3 5 33416.44 33615.95 644.94 o 1 5 5 2465.75 4095.30 511.96 o 3 5 5 732028.00 698226.75 3567.54 o 5 5 5 8891345.00 8822457.00 66516.43 o 0 2 6 69373.24 71479.72 967.36 o 2 2 6 8068.46 8403.88 632.44 o 2 4 6 12492.41 9497.45 431.43 o 4 4 6 58935.51 56729.76 853.24 o 0 6 6 8206986.50 8558370.00 56655.56 o 2 6 6 25556.31 26373.18 735.13 o 4 6 6 120465.81 119145.27 1293.89 o 6 6 6 98481.70 94984.48 2462.58 o 1 1 7 240.93 835.08 598.21 o 1 3 7 285810.16 268972.94 1524.74 o 3 3 7 1838430.88 1833061.00 9035.90 o 1 5 7 5349.58 3861.57 449.45 o 3 5 7 144817.78 155341.19 977.04 o 5 5 7 4955015.50 4899465.00 22289.34 o 1 7 7 1010693.62 1016977.69 5405.83 o 3 7 7 244360.33 253691.69 1958.47 o 5 7 7 187896.22 177092.91 1712.36 o 7 7 7 28095.67 35407.19 1867.75 o 0 0 8 1304178.50 1285459.00 15286.98 o 2 2 8 4167058.25 4158432.75 21133.33 o 0 4 8 137381.92 129841.62 1580.74 o 2 4 8 23547.73 23634.59 579.17 o 4 4 8 1870795.88 1872396.00 9643.97 o 2 6 8 860763.50 853662.62 3457.81 o 4 6 8 45505.18 44597.39 672.67 o 6 6 8 906.92 1283.26 774.32 o 0 8 8 1193200.75 1173785.25 9399.42 o 2 8 8 62372.77 64851.96 1132.03 o 4 8 8 170944.45 154060.86 1621.90 o 6 8 8 5759.78 5350.04 838.83 o 8 8 8 2941174.25 2934476.50 26564.42 o 1 1 9 199806.47 182601.22 1790.86 o 1 3 9 488923.88 493310.31 2445.36 o 3 3 9 6279704.00 6369309.50 32843.69 o 1 5 9 34788.21 29425.61 713.32 o 3 5 9 184052.61 184275.47 1277.68 o 5 5 9 11860.40 12825.24 782.33 o 1 7 9 664942.62 667016.88 2871.88 o 3 7 9 161849.36 152210.27 1161.37 o 5 7 9 118917.09 125730.05 1061.39 o 7 7 9 131081.31 128719.30 1606.64 o 1 9 9 3732.34 4434.46 831.38 o 3 9 9 192762.34 218458.83 2071.47 o 5 9 9 298167.72 287650.09 2452.32 o 7 9 9 769704.50 749590.31 4896.10 o 9 9 9 3987197.25 4019173.25 40195.94 o 0 2 10 4425824.00 4372101.50 22214.97 o 2 2 10 333.48 733.90 794.20 o 2 4 10 1084972.62 1107379.12 4708.30 o 4 4 10 5144.70 4076.05 857.35 o 0 6 10 127030.04 120388.84 1723.97 o 2 6 10 1269.62 125.50 562.65 o 4 6 10 126460.77 133220.50 1217.85 o 6 6 10 952.48 689.79 791.25 o 2 8 10 1954.24 2768.58 556.41 o 4 8 10 22691.24 23543.45 686.22 o 6 8 10 498.56 293.78 611.03 o 8 8 10 370.13 1266.50 1047.25 o 0 10 10 9262878.00 9022147.00 63204.50 o 2 10 10 18972.86 17640.07 1048.64 o 4 10 10 63772.41 72527.37 1478.25 o 6 10 10 43047.75 44875.07 1314.59 o 8 10 10 22309.06 18136.67 1360.63 o 10 10 10 20324.44 26614.15 2634.61 o 1 1 11 3260.24 2158.45 845.41 o 1 3 11 101068.92 105320.01 1099.69 o 3 3 11 77852.02 79275.05 1484.79 o 1 5 11 86288.23 89599.22 1073.57 o 3 5 11 36587.99 42704.84 862.58 o 5 5 11 11972.95 12503.54 1006.04 o 1 7 11 141939.47 146456.81 1330.05 o 3 7 11 17195.66 15335.90 679.87 o 5 7 11 11188.99 8586.65 711.81 o 7 7 11 147093.38 150126.00 1878.07 o 1 9 11 15859.75 16057.13 676.81 o 3 9 11 640.10 273.94 613.85 o 5 9 11 74692.44 80563.42 1075.16 o 7 9 11 84218.48 87864.98 1180.41 o 9 9 11 125641.31 129994.25 2182.64 o 1 11 11 2654.29 3325.62 1148.07 o 3 11 11 1376.03 2140.70 1145.93 o 5 11 11 21285.51 20951.62 1302.31 o 7 11 11 55279.50 59820.59 1927.11 o 9 11 11 200.15 2116.21 1418.72 o 11 11 11 173472.34 182018.70 6131.30 o 0 0 12 292801.97 222785.98 5346.48 o 2 2 12 453.52 514.04 944.11 o 0 4 12 11920.65 11426.82 933.56 o 2 4 12 1611.50 931.51 677.85 o 4 4 12 293557.44 280054.28 2620.50 o 2 6 12 418807.19 404156.06 2457.05 o 4 6 12 11845.23 10731.50 770.57 o 6 6 12 3917236.00 3997825.00 21321.67 o 0 8 12 7020.11 7275.86 1064.25 o 2 8 12 85424.77 88168.16 1129.38 o 4 8 12 916109.25 910311.44 4296.11 o 6 8 12 835.88 597.39 825.36 o 8 8 12 490186.81 471503.62 4194.68 o 2 10 12 240341.58 235049.88 2081.31 o 4 10 12 13689.34 13791.57 831.39 o 6 10 12 5964.07 6458.04 859.53 o 8 10 12 7293.61 8442.22 945.94 o 10 10 12 2425755.75 2377699.00 16259.33 o 0 12 12 8320161.00 8291289.00 68815.73 o 2 12 12 80282.39 82225.16 1864.89 o 4 12 12 315268.06 320027.00 3553.80 o 6 12 12 32065.80 29339.42 1709.26 o 8 12 12 61473.39 61218.97 2139.73 o 10 12 12 702.82 736.69 1596.85 o 12 12 12 142029.05 144656.66 5146.52 o 1 1 13 3991.70 1277.22 967.98 o 1 3 13 39835.56 40021.34 912.33 o 3 3 13 1876950.38 1859441.88 10826.13 o 1 5 13 2294.07 3785.54 761.28 o 3 5 13 161274.88 151870.77 1515.92 o 5 5 13 224926.91 226823.70 2551.61 o 1 7 13 395388.78 388973.72 2583.18 o 3 7 13 707320.69 705664.25 3974.87 o 5 7 13 283373.16 280407.44 2203.42 o 7 7 13 127295.11 117098.15 2117.35 o 1 9 13 168058.69 168296.48 1824.27 o 3 9 13 55033.66 54124.11 1181.17 o 5 9 13 344116.88 342278.47 2516.31 o 7 9 13 121091.10 122295.79 1691.85 o 9 9 13 442111.53 442871.44 4852.15 o 1 11 13 167396.84 168982.48 1927.49 o 3 11 13 4627.99 2860.58 914.92 o 5 11 13 65487.56 70245.37 1384.69 o 7 11 13 171562.23 171005.19 2114.01 o 9 11 13 14802.71 17092.12 1275.02 o 11 11 13 1627.54 1679.15 1762.67 o 1 13 13 467056.47 460865.94 4632.59 o 3 13 13 464178.53 457806.44 4692.35 o 5 13 13 309247.19 303875.34 4029.69 o 7 13 13 346377.88 341105.88 4253.03 o 9 13 13 30159.65 33941.96 2076.83 o 11 13 13 12126.09 12177.40 1846.77 o 13 13 13 165483.39 176857.59 6048.49 o 0 2 14 3386.78 3660.64 1125.44 o 2 2 14 51908.21 53387.93 1502.96 o 2 4 14 1693171.25 1703465.38 7481.81 o 4 4 14 77222.49 78999.70 1798.80 o 0 6 14 53492.70 57109.68 1885.32 o 2 6 14 54.37 -57.58 936.02 o 4 6 14 322367.53 324231.03 2619.32 o 6 6 14 74135.89 73554.67 2212.66 o 2 8 14 275801.50 265908.78 2390.26 o 4 8 14 130828.16 127041.79 1660.64 o 6 8 14 15244.92 16244.78 1026.94 o 8 8 14 69583.42 75670.51 2137.81 o 0 10 14 7752.27 9442.31 1589.35 o 2 10 14 30833.75 30125.21 1268.08 o 4 10 14 98250.59 96812.60 1596.32 o 6 10 14 11329.01 8030.63 1101.70 o 8 10 14 516951.69 514764.56 3965.96 o 10 10 14 11699.47 9645.58 1946.04 o 2 12 14 376319.56 362272.38 2958.43 o 4 12 14 12142.65 12960.94 1205.80 o 6 12 14 167000.52 163417.48 2115.81 o 8 12 14 6992.24 7443.73 1294.32 o 10 12 14 8005.88 10771.03 1420.78 o 12 12 14 476.17 -326.41 1793.11 o 0 14 14 674180.19 641338.62 8674.29 o 2 14 14 126856.50 128476.53 2654.36 o 4 14 14 167413.34 158566.94 3083.05 o 6 14 14 111593.10 115552.41 3057.17 o 8 14 14 827582.31 811107.19 8263.17 o 10 14 14 17848.43 19190.65 2196.63 o 12 14 14 200728.08 198567.52 3854.89 o 14 14 14 3611.91 3291.27 3870.94 o 1 1 15 15786.60 17968.43 1445.76 o 1 3 15 88160.75 90397.45 1512.00 o 3 3 15 2155017.25 2209627.25 15644.88 o 1 5 15 18136.22 17536.72 1156.70 o 3 5 15 359300.59 336550.69 2900.79 o 5 5 15 4060095.00 4000262.25 27197.56 o 1 7 15 115047.08 114435.08 1811.15 o 3 7 15 53356.11 54850.71 1430.52 o 5 7 15 347473.44 332702.84 2956.10 o 7 7 15 307088.28 302198.91 3915.71 o 1 9 15 22696.83 24247.56 1220.38 o 3 9 15 307201.19 326491.81 2876.44 o 5 9 15 194.03 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155714.89 159817.84 4144.83 o 2 6 16 50752.86 59133.48 1655.75 o 4 6 16 3151.81 3960.65 1242.46 o 6 6 16 9903.82 6245.53 1834.63 o 0 8 16 75881.95 81779.72 2370.78 o 2 8 16 321.08 226.24 1147.59 o 4 8 16 16191.96 16048.39 1262.24 o 6 8 16 16033.45 15056.49 1305.55 o 8 8 16 78380.16 89256.41 2785.95 o 2 10 16 72927.38 74983.51 1876.13 o 4 10 16 314.67 -597.08 1214.49 o 6 10 16 10246.42 10013.50 1413.08 o 8 10 16 6601.68 8034.78 1552.16 o 10 10 16 74176.62 72447.23 2975.86 o 0 12 16 6092.54 4850.93 1847.98 o 2 12 16 28386.91 30531.59 1555.40 o 4 12 16 38025.59 37978.02 1668.28 o 6 12 16 436.78 -356.89 1452.45 o 8 12 16 46060.79 47758.27 1738.84 o 10 12 16 10032.95 8300.61 1708.97 o 12 12 16 77442.41 84447.00 4279.13 o 2 14 16 15441.13 14888.24 1524.84 o 4 14 16 40733.32 44079.95 1719.07 o 6 14 16 25063.26 26136.00 1574.23 o 8 14 16 3208.03 4340.22 1608.58 o 10 14 16 128030.66 126803.32 2707.74 o 12 14 16 134.34 2410.19 1692.58 o 14 14 16 24130.22 23538.02 3420.73 o 0 16 16 1809.04 721.08 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