#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018890.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_2018890_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 17.0709 _cell_length_b 17.0709 _cell_length_c 17.0709 _exptl_crystal_F_000 7016.30 _reflns_d_resolution_high 0.7515 _[local]_cod_data_source_file bi3054K4Ba12Ga27Sn109sup3.hkl _[local]_cod_data_source_block K4Ba12Ga27Sn109 #BEGIN Tags that were not found in dictionaries: _shelx_title ' K4Ba12Ga27Sn109 in Fd-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2764.43 _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 513121.78 383628.09 3220.08 o 0 2 2 488384.56 371727.78 2570.53 o 2 2 2 272282.97 246941.91 2606.58 o 1 1 3 265173.84 192512.33 1168.00 o 1 3 3 17187.32 37774.89 801.19 o 3 3 3 1418592.00 1692065.50 13316.57 o 0 0 4 99357.23 184272.97 2556.45 o 2 2 4 358851.13 485338.34 2636.60 o 0 4 4 3403969.50 3538645.50 20568.54 o 2 4 4 309205.16 301117.97 2020.87 o 4 4 4 369091.41 342960.97 4261.13 o 1 1 5 2016558.25 2200105.00 9452.95 o 1 3 5 2056160.38 2004289.25 6287.44 o 3 3 5 218046.89 195131.05 1536.31 o 1 5 5 27694.23 47279.65 1154.66 o 3 5 5 139636.61 121826.50 1328.85 o 5 5 5 7642071.50 7107223.00 51567.86 o 0 2 6 746634.81 715309.88 3761.93 o 2 2 6 60582.68 75209.46 985.91 o 2 4 6 7710.34 11772.37 359.45 o 4 4 6 46845.13 47827.91 941.48 o 0 6 6 6734508.00 6295974.00 36944.01 o 2 6 6 53432.09 61438.43 1123.37 o 4 6 6 1169.16 3081.00 410.78 o 6 6 6 281446.38 304943.03 4552.22 o 1 1 7 2125.49 3030.55 334.11 o 1 3 7 118382.99 102526.27 891.83 o 3 3 7 2260299.50 2323801.75 10590.00 o 1 5 7 259455.19 234556.58 1414.01 o 3 5 7 1122174.25 1134772.25 4147.19 o 5 5 7 12423.69 15198.18 670.99 o 1 7 7 207346.88 208176.73 2190.06 o 3 7 7 222850.30 246375.81 2175.19 o 5 7 7 13455.69 15037.60 719.99 o 7 7 7 714491.31 709558.31 8245.76 o 0 0 8 55646.34 51781.89 1943.11 o 2 2 8 5044180.50 4912886.50 20792.99 o 0 4 8 1291689.13 1340213.00 6878.07 o 2 4 8 601642.56 593560.69 2644.67 o 4 4 8 202708.41 219573.75 2317.55 o 2 6 8 2458.65 3554.63 303.83 o 4 6 8 31317.15 31409.65 617.76 o 6 6 8 196438.92 205385.33 2270.45 o 0 8 8 36362.23 30397.27 1717.86 o 2 8 8 667150.88 666759.13 4325.88 o 4 8 8 117947.17 113127.32 1815.68 o 6 8 8 117617.66 119481.03 2018.55 o 8 8 8 5951933.00 5882868.00 51077.31 o 1 1 9 784404.31 806754.44 4504.79 o 1 3 9 53331.46 54507.77 756.43 o 3 3 9 192291.02 186184.95 1918.57 o 1 5 9 224900.08 235116.63 1576.77 o 3 5 9 628360.00 657831.63 2979.44 o 5 5 9 67800.04 70955.96 1478.61 o 1 7 9 309713.78 310251.09 1924.17 o 3 7 9 683021.31 708526.25 3283.54 o 5 7 9 334173.09 331376.41 2198.53 o 7 7 9 213935.19 215175.05 2702.17 o 1 9 9 13855.41 13772.83 829.46 o 3 9 9 26701.34 22891.05 1070.76 o 5 9 9 22275.05 19656.64 999.51 o 7 9 9 11319.00 8670.10 830.82 o 9 9 9 584506.56 600901.44 9710.23 o 0 2 10 10773.18 7455.03 517.01 o 2 2 10 536972.88 557196.94 3630.97 o 2 4 10 327926.94 341577.03 1951.39 o 4 4 10 2625.60 3801.24 638.68 o 0 6 10 1049733.00 1098467.00 6399.14 o 2 6 10 285464.41 293624.38 1898.96 o 4 6 10 1511365.63 1517976.88 5990.14 o 6 6 10 131942.50 138203.47 2222.44 o 2 8 10 192964.83 188354.91 1712.71 o 4 8 10 93673.03 88735.96 1388.36 o 6 8 10 173084.69 180007.61 1922.13 o 8 8 10 71270.62 70189.67 2043.41 o 0 10 10 6621589.50 6364518.00 42318.36 o 2 10 10 57010.01 58062.88 1713.36 o 4 10 10 209507.94 203401.66 3182.24 o 6 10 10 41968.85 42004.20 1598.45 o 8 10 10 156290.78 162419.19 3269.96 o 10 10 10 72933.94 72252.35 4468.88 o 1 1 11 1189.57 2890.44 425.52 o 1 3 11 321595.50 337020.53 1966.17 o 3 3 11 125748.30 128603.55 1857.22 o 1 5 11 775800.88 785394.50 3608.13 o 3 5 11 213420.11 215600.27 1903.23 o 5 5 11 508114.38 540477.50 4225.14 o 1 7 11 262.81 2160.23 447.68 o 3 7 11 344508.66 348776.53 2443.22 o 5 7 11 554963.75 569420.50 3442.28 o 7 7 11 111825.55 107679.80 2383.72 o 1 9 11 12745.73 11340.21 623.10 o 3 9 11 345813.47 351147.34 2762.09 o 5 9 11 46581.29 45054.44 1165.08 o 7 9 11 7453.72 6996.26 649.73 o 9 9 11 35596.86 40670.81 1799.91 o 1 11 11 76764.93 74947.13 2065.81 o 3 11 11 67125.45 64268.72 2047.28 o 5 11 11 1592103.88 1652587.88 11112.40 o 7 11 11 414.67 2036.21 880.97 o 9 11 11 63121.80 63128.51 2419.72 o 11 11 11 57291.64 52791.18 4437.57 o 0 0 12 380636.00 349189.56 6331.79 o 2 2 12 1444827.50 1435296.50 7700.69 o 0 4 12 14689.71 14513.24 802.49 o 2 4 12 88709.77 85251.10 1218.27 o 4 4 12 2138.83 3079.24 592.02 o 2 6 12 66501.64 68356.49 1177.57 o 4 6 12 68225.28 68247.21 1247.04 o 6 6 12 330146.16 314087.97 3669.85 o 0 8 12 673024.44 694748.50 5693.82 o 2 8 12 200981.50 195143.31 2156.79 o 4 8 12 373584.88 366408.41 2800.99 o 6 8 12 40135.00 38567.32 1125.38 o 8 8 12 709236.38 695064.50 6550.48 o 2 10 12 13000.37 14168.80 767.08 o 4 10 12 27894.77 26414.29 994.08 o 6 10 12 92143.05 96302.27 1876.96 o 8 10 12 13144.77 11550.10 875.34 o 10 10 12 256671.64 246876.09 4884.52 o 0 12 12 179740.02 166577.11 5068.86 o 2 12 12 164593.33 161543.89 3593.11 o 4 12 12 97628.45 99382.81 2714.35 o 6 12 12 2381.04 3587.02 1048.12 o 8 12 12 614339.63 621624.06 6801.96 o 10 12 12 6956.31 9290.43 1398.25 o 12 12 12 121415.01 116955.93 6933.65 o 1 1 13 74175.63 75453.20 1642.09 o 1 3 13 261490.31 262645.44 2033.49 o 3 3 13 3230865.00 3272642.25 16327.93 o 1 5 13 338656.53 342855.16 2379.18 o 3 5 13 277749.84 279204.78 2259.50 o 5 5 13 288006.94 290723.06 3463.57 o 1 7 13 171714.44 162916.30 1957.78 o 3 7 13 59138.60 57325.74 1259.75 o 5 7 13 467901.22 481442.81 3402.56 o 7 7 13 758738.06 767373.38 6651.14 o 1 9 13 79742.31 76038.05 1600.70 o 3 9 13 372413.84 364905.94 2994.64 o 5 9 13 446274.84 443583.84 3472.66 o 7 9 13 106.04 1405.45 631.04 o 9 9 13 74771.05 72685.68 2651.43 o 1 11 13 415680.03 411636.16 3604.84 o 3 11 13 1940.15 2735.21 634.99 o 5 11 13 65709.96 65395.38 1684.16 o 7 11 13 185175.52 184444.14 2835.26 o 9 11 13 221087.98 217951.13 3248.06 o 11 11 13 116419.95 119871.62 3844.98 o 1 13 13 8077.31 8035.53 1229.87 o 3 13 13 377808.31 376501.78 5324.73 o 5 13 13 34956.86 34910.21 2031.71 o 7 13 13 634482.44 653077.06 7361.08 o 9 13 13 11089.94 11611.09 1638.56 o 11 13 13 33961.50 39673.01 2483.99 o 13 13 13 1010602.13 1039366.19 20735.74 o 0 2 14 221057.09 231142.44 3049.86 o 2 2 14 914780.94 932324.19 6443.59 o 2 4 14 84775.45 79143.49 1376.63 o 4 4 14 288757.25 285507.31 3563.43 o 0 6 14 159214.58 150262.48 2706.49 o 2 6 14 243092.08 246230.66 2457.20 o 4 6 14 4507.71 7087.99 612.90 o 6 6 14 127791.15 127740.77 2868.72 o 2 8 14 758804.25 769360.19 4833.38 o 4 8 14 109496.50 106952.79 1890.51 o 6 8 14 5832.72 7295.13 726.31 o 8 8 14 331420.75 329963.03 4958.52 o 0 10 14 19108.29 16903.79 1314.22 o 2 10 14 1596.11 2541.30 637.39 o 4 10 14 28519.96 27773.58 1168.46 o 6 10 14 56244.34 53650.14 1587.23 o 8 10 14 67035.53 66033.73 1819.61 o 10 10 14 137181.64 135867.05 3982.20 o 2 12 14 145375.44 135394.16 2510.06 o 4 12 14 41671.69 40688.71 1518.40 o 6 12 14 10202.05 9876.59 1013.58 o 8 12 14 119071.80 117085.71 2598.25 o 10 12 14 45355.29 44417.92 1775.71 o 12 12 14 16136.41 16920.11 2100.38 o 0 14 14 821.34 1709.60 1720.48 o 2 14 14 11775.90 13226.22 1595.32 o 4 14 14 11032.48 12128.03 1680.38 o 6 14 14 2724.28 2915.97 1515.71 o 8 14 14 143841.78 147412.27 4539.90 o 10 14 14 53236.31 58928.43 3128.34 o 1 1 15 86206.44 82492.27 2221.85 o 1 3 15 18303.81 19765.65 812.31 o 3 3 15 586196.25 583124.94 5335.39 o 1 5 15 60146.35 59193.39 1344.93 o 3 5 15 202698.56 206452.02 2354.14 o 5 5 15 1186797.75 1198119.13 8778.92 o 1 7 15 525746.69 526639.75 4020.35 o 3 7 15 487.70 810.17 556.50 o 5 7 15 7812.49 7682.83 725.45 o 7 7 15 214115.41 213465.08 4103.06 o 1 9 15 329.98 528.26 634.19 o 3 9 15 273569.44 277535.88 3194.28 o 5 9 15 31575.85 28149.43 1242.23 o 7 9 15 59613.53 59864.73 1760.47 o 9 9 15 34186.41 32161.97 2053.72 o 1 11 15 412778.75 414033.69 4051.28 o 3 11 15 292427.47 290783.19 3674.35 o 5 11 15 37192.72 35362.59 1491.79 o 7 11 15 54709.42 51484.79 1737.48 o 9 11 15 92516.73 91559.15 2376.89 o 11 11 15 274520.47 285712.63 6128.81 o 1 13 15 116741.07 116547.55 2608.99 o 3 13 15 43700.02 40606.24 1626.32 o 5 13 15 329993.06 320803.06 4425.19 o 7 13 15 108048.89 106232.86 2781.58 o 9 13 15 935.81 2377.03 1176.04 o 11 13 15 91887.58 87169.66 2696.60 o 1 15 15 17743.60 13358.42 1814.80 o 3 15 15 56210.66 62049.69 3196.55 o 5 15 15 638174.56 673397.06 9245.52 o 7 15 15 3737.22 6651.07 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