#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:01 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180857 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018891.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_2018891_Fobs loop_ _publ_author_name 'Sch\"afer, Marion C.' 'Bobev, Svilen' _publ_section_title ; K and Ba distribution in the structures of the clathrate compounds K~x~Ba~16{-~x}(Ga,Sn)~136~ (x = 0.8, 4.4, and 12.9) and K~x~Ba~8{-~x}(Ga,Sn)~46~ (x = 0.3) ; _journal_coeditor_code BI3054 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 319 _journal_page_last 323 _journal_volume 69 _journal_year 2013 _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.1946 _cell_length_b 17.1946 _cell_length_c 17.1946 _exptl_crystal_F_000 6848.20 _reflns_d_resolution_high 0.7569 _cod_data_source_file bi3054K13Ba3Ga19Sn117sup4.hkl _cod_data_source_block K13Ba3Ga19Sn117 #BEGIN Tags that were not found in dictionaries: _shelx_title ' K13Ba3Ga19Sn117 in Fd-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2650.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 343967.34 198433.41 1259.46 o 0 2 2 510562.81 354221.13 2188.01 o 2 2 2 681299.88 648644.81 4466.16 o 1 1 3 451460.97 355776.13 1644.15 o 1 3 3 74963.44 101745.41 842.98 o 3 3 3 1238221.63 1440593.38 9992.10 o 0 0 4 430566.38 576182.13 4891.15 o 2 2 4 385382.19 464404.13 2352.73 o 0 4 4 2565415.25 2660923.25 14853.68 o 2 4 4 277965.22 263321.16 1635.26 o 4 4 4 109110.44 102111.02 2064.65 o 1 1 5 1612263.75 1668447.00 6444.05 o 1 3 5 1804063.00 1839747.50 5064.21 o 3 3 5 387696.81 384436.34 2124.69 o 1 5 5 104403.72 121191.65 1173.77 o 3 5 5 254364.33 256483.92 1745.99 o 5 5 5 7025266.50 6857643.00 44341.69 o 0 2 6 743965.56 793422.06 3727.18 o 2 2 6 2063.85 7927.43 382.38 o 2 4 6 7088.07 6559.19 281.80 o 4 4 6 44832.04 46527.96 880.61 o 0 6 6 6853257.00 6765710.00 36118.13 o 2 6 6 1457.17 3365.42 393.50 o 4 6 6 2774.78 5908.59 442.44 o 6 6 6 156008.34 168095.30 3022.96 o 1 1 7 10320.12 3015.68 367.05 o 1 3 7 207082.97 216777.94 1103.52 o 3 3 7 2579184.50 2499486.75 10276.87 o 1 5 7 387796.47 367810.34 1732.50 o 3 5 7 911711.06 907650.38 3128.72 o 5 5 7 778.10 2151.52 346.04 o 1 7 7 167984.70 159416.61 1696.02 o 3 7 7 139723.25 163313.77 1785.85 o 5 7 7 48045.82 51666.51 1060.21 o 7 7 7 958866.13 943485.44 8651.93 o 0 0 8 238750.80 328923.59 5145.52 o 2 2 8 5183040.50 4968669.00 18760.98 o 0 4 8 830808.94 872899.50 4288.69 o 2 4 8 634285.50 614552.44 2466.09 o 4 4 8 62801.84 71995.67 1270.90 o 2 6 8 3177.08 5765.25 335.51 o 4 6 8 17195.57 17525.31 462.24 o 6 6 8 193659.88 204600.84 2019.68 o 0 8 8 133043.31 106712.39 2297.05 o 2 8 8 604209.75 591323.06 3760.04 o 4 8 8 286671.81 301925.38 2536.49 o 6 8 8 110300.75 114568.44 1738.24 o 8 8 8 5010846.50 4841288.50 35356.01 o 1 1 9 640666.69 705235.94 3801.99 o 1 3 9 7102.33 4086.50 273.83 o 3 3 9 116564.48 126157.06 1474.56 o 1 5 9 147102.52 149883.09 1123.38 o 3 5 9 450756.25 444434.03 2096.02 o 5 5 9 30186.52 32001.29 955.15 o 1 7 9 218189.80 199640.86 1476.75 o 3 7 9 511797.50 528128.25 2414.07 o 5 7 9 463724.63 462202.50 2396.20 o 7 7 9 124017.24 134545.25 2035.75 o 1 9 9 744.98 5883.43 587.30 o 3 9 9 38718.76 31246.92 1040.90 o 5 9 9 1722.11 2364.73 578.08 o 7 9 9 19213.81 14555.62 905.08 o 9 9 9 525868.06 551989.88 8826.05 o 0 2 10 11128.08 2741.94 450.64 o 2 2 10 258769.52 262477.47 2212.31 o 2 4 10 312802.91 320333.09 1745.57 o 4 4 10 510.16 2481.38 440.22 o 0 6 10 1080162.75 1146261.75 5723.40 o 2 6 10 123780.40 133862.02 1269.74 o 4 6 10 1459294.88 1459903.00 5090.58 o 6 6 10 32366.18 36419.59 1068.24 o 2 8 10 187853.09 165195.50 1688.97 o 4 8 10 110202.03 110816.27 1395.01 o 6 8 10 163543.92 175787.48 1793.33 o 8 8 10 64966.68 68590.24 1864.44 o 0 10 10 6299657.00 6286493.50 36541.92 o 2 10 10 10870.86 12209.52 879.68 o 4 10 10 223131.75 228006.72 2922.19 o 6 10 10 1092.65 2930.67 687.75 o 8 10 10 132620.64 148782.06 2940.63 o 10 10 10 11134.33 9704.30 1911.16 o 1 1 11 123.98 901.98 378.70 o 1 3 11 222963.64 245346.27 1497.41 o 3 3 11 197915.69 200441.41 2066.55 o 1 5 11 904337.69 909943.56 3607.50 o 3 5 11 298109.78 297318.59 1825.60 o 5 5 11 387859.59 409137.81 3331.91 o 1 7 11 20195.13 17045.31 594.41 o 3 7 11 271229.59 268298.41 1922.70 o 5 7 11 408301.47 408156.97 2412.31 o 7 7 11 115288.91 118678.85 2237.48 o 1 9 11 46411.27 41730.09 971.20 o 3 9 11 253586.52 253464.66 2131.49 o 5 9 11 66740.24 60210.08 1206.17 o 7 9 11 266.61 241.12 459.52 o 9 9 11 59531.03 66195.94 2027.30 o 1 11 11 49514.80 46506.56 1629.76 o 3 11 11 106436.47 103422.66 2344.98 o 5 11 11 1296368.63 1301955.63 8511.81 o 7 11 11 13305.53 9127.90 1055.52 o 9 11 11 25782.92 28136.68 1637.79 o 11 11 11 49502.05 55480.20 3808.61 o 0 0 12 611050.31 572322.25 7705.03 o 2 2 12 1437824.13 1383599.50 6970.09 o 0 4 12 83084.38 86034.00 1620.27 o 2 4 12 58337.18 61152.76 977.70 o 4 4 12 39489.20 42346.54 1243.84 o 2 6 12 53027.98 48566.43 965.45 o 4 6 12 90726.53 94464.67 1362.13 o 6 6 12 332263.31 326205.00 3214.01 o 0 8 12 415835.88 396909.25 3645.64 o 2 8 12 158479.81 154689.11 1796.57 o 4 8 12 202137.77 202161.91 2071.18 o 6 8 12 38188.78 35359.82 988.51 o 8 8 12 879341.38 848948.31 7317.68 o 2 10 12 12679.82 11498.33 711.27 o 4 10 12 32514.34 35059.41 1035.43 o 6 10 12 78049.61 83714.76 1621.40 o 8 10 12 8046.20 4847.73 679.93 o 10 10 12 211321.33 207686.17 4050.83 o 0 12 12 92198.92 93901.09 3743.46 o 2 12 12 187226.78 190122.95 3483.00 o 4 12 12 27711.04 28220.63 1503.85 o 6 12 12 17897.13 16656.68 1372.24 o 8 12 12 413173.00 413835.78 5967.75 o 10 12 12 7889.71 7634.76 1322.40 o 12 12 12 201271.63 208453.70 8959.43 o 1 1 13 164864.88 176824.50 2447.17 o 1 3 13 182857.48 181848.55 1679.52 o 3 3 13 2739605.75 2707025.75 12234.01 o 1 5 13 242361.91 241916.09 2170.78 o 3 5 13 345387.22 336659.16 2266.99 o 5 5 13 369131.69 372994.81 3496.79 o 1 7 13 125278.98 127998.47 1708.90 o 3 7 13 110893.91 116485.71 1678.62 o 5 7 13 368964.53 369584.19 2611.41 o 7 7 13 524305.94 513796.81 4781.69 o 1 9 13 92588.91 88972.57 1577.39 o 3 9 13 427962.34 425919.97 3017.55 o 5 9 13 348987.91 344165.09 2822.53 o 7 9 13 9013.66 10496.62 780.32 o 9 9 13 33961.77 33080.35 1721.88 o 1 11 13 290141.91 293572.00 2876.49 o 3 11 13 11676.47 10905.48 783.41 o 5 11 13 99255.12 101096.07 1985.39 o 7 11 13 130761.34 130242.48 2339.04 o 9 11 13 175353.66 173737.52 2794.03 o 11 11 13 142216.13 142125.67 3784.74 o 1 13 13 14533.04 10367.81 1221.72 o 3 13 13 285269.88 276739.88 5264.70 o 5 13 13 45054.18 43671.99 2094.68 o 7 13 13 624762.94 646131.56 7233.91 o 9 13 13 2819.02 3815.17 1260.57 o 11 13 13 44212.62 39744.00 2326.04 o 13 13 13 732168.75 755959.75 14623.32 o 0 2 14 198118.50 201666.89 3288.93 o 2 2 14 612533.25 615855.44 4677.63 o 2 4 14 85595.33 88820.68 1460.02 o 4 4 14 364436.75 367165.25 3649.31 o 0 6 14 134062.94 127930.90 2500.25 o 2 6 14 101518.97 105594.05 1616.50 o 4 6 14 3579.63 3657.90 550.14 o 6 6 14 43977.57 44702.01 1662.66 o 2 8 14 705771.94 697931.50 4004.75 o 4 8 14 75380.65 75428.96 1529.68 o 6 8 14 3955.88 5431.39 670.69 o 8 8 14 301570.31 308396.31 4510.66 o 0 10 14 20735.63 17288.37 1277.67 o 2 10 14 37226.22 40248.95 1226.07 o 4 10 14 31806.85 27263.94 1057.06 o 6 10 14 22057.86 22119.67 1084.87 o 8 10 14 53667.05 52749.51 1577.95 o 10 10 14 85921.91 86727.27 2955.72 o 2 12 14 124339.70 118905.87 2202.51 o 4 12 14 27649.59 26306.37 1251.59 o 6 12 14 5491.15 5910.97 880.27 o 8 12 14 109426.40 110854.28 2439.61 o 10 12 14 36349.11 32929.39 1519.84 o 12 12 14 9053.51 12167.67 1816.40 o 0 14 14 58.36 385.96 1474.57 o 2 14 14 21402.77 21249.36 1726.60 o 4 14 14 15667.34 14967.69 1559.01 o 6 14 14 28224.82 27462.98 2045.68 o 8 14 14 140574.98 144526.30 4143.57 o 10 14 14 7917.26 5419.76 1558.74 o 1 1 15 141968.80 153967.27 2785.18 o 1 3 15 32774.05 31121.80 951.29 o 3 3 15 448426.81 438094.41 4399.72 o 1 5 15 23744.04 23486.49 864.82 o 3 5 15 139549.09 140616.61 2025.16 o 5 5 15 1220199.25 1208675.75 8477.85 o 1 7 15 422999.03 433477.19 3092.40 o 3 7 15 12384.63 13028.33 790.21 o 5 7 15 596.32 598.59 590.41 o 7 7 15 157212.84 164444.66 3543.25 o 1 9 15 827.64 1300.64 619.15 o 3 9 15 336569.84 345980.31 3166.16 o 5 9 15 21728.38 17762.87 996.14 o 7 9 15 22937.63 20629.44 1099.47 o 9 9 15 3381.97 3320.21 1246.55 o 1 11 15 285832.59 283700.56 3333.09 o 3 11 15 212895.81 231379.33 3138.04 o 5 11 15 53325.66 49277.34 1589.27 o 7 11 15 72990.52 71840.10 1953.04 o 9 11 15 55685.84 57171.62 1906.71 o 11 11 15 238883.03 264335.03 5730.04 o 1 13 15 151039.09 161221.13 2767.37 o 3 13 15 25965.89 22992.27 1245.08 o 5 13 15 234495.88 230627.89 3524.36 o 7 13 15 114760.55 114517.49 2590.26 o 9 13 15 39.57 -130.95 908.67 o 11 13 15 55276.05 48344.41 2012.70 o 1 15 15 42330.44 35378.22 2189.19 o 3 15 15 52713.09 52030.04 2655.72 o 5 15 15 447582.41 471020.91 6909.18 o 7 15 15 3000.80 2118.36 1448.18 o 0 0 16 1469034.13 1508610.00 20892.56 o 2 2 16 134519.53 124016.29 2779.62 o 0 4 16 1073024.75 1090711.63 7662.22 o 2 4 16 6358.00 6320.58 665.51 o 4 4 16 13472.89 11523.36 1096.30 o 2 6 16 4766.90 3614.49 640.87 o 4 6 16 21382.34 20792.45 995.51 o 6 6 16 81955.43 80715.71 2641.07 o 0 8 16 29898.25 32292.71 1626.62 o 2 8 16 1167.07 921.17 622.80 o 4 8 16 161555.83 164066.11 2576.10 o 6 8 16 174.49 -125.33 671.83 o 8 8 16 14328.57 15073.79 1564.60 o 2 10 16 78406.27 85532.48 1925.35 o 4 10 16 168.43 -389.94 735.73 o 6 10 16 1478016.75 1510180.63 8764.28 o 8 10 16 567.47 335.51 856.23 o 10 10 16 368777.50 395702.00 6850.79 o 0 12 16 66653.91 67889.75 2609.72 o 2 12 16 13576.55 12249.38 1040.08 o 4 12 16 100838.66 98615.19 2323.49 o 6 12 16 26678.69 24043.43 1363.16 o 8 12 16 56926.66 46720.34 1910.11 o 10 12 16 2646.72 1457.80 1101.00 o 2 14 16 12742.56 9997.08 1126.01 o 4 14 16 6547.14 4844.27 1060.13 o 6 14 16 558.26 850.08 1001.75 o 8 14 16 2713.33 1557.86 1081.68 o 0 16 16 1725519.38 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