#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:01 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180857 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018889.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_2018889_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 17.0178 _cell_length_b 17.0178 _cell_length_c 17.0178 _exptl_crystal_F_000 7073.70 _reflns_d_resolution_high 0.6930 _cod_data_source_file bi3054K1Ba15Ga31Sn105sup2.hkl _cod_data_source_block K1Ba15Ga31Sn105 #BEGIN Tags that were not found in dictionaries: _shelx_title ' K1Ba15Ga31Sn105 in Fd-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2777.14 _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 616942.25 446615.47 2488.15 o 0 2 2 461908.88 355090.59 2251.32 o 2 2 2 164219.16 130098.93 1446.65 o 1 1 3 200850.61 136705.30 767.47 o 1 3 3 4866.50 17553.83 548.11 o 3 3 3 1488873.00 1858678.88 12025.71 o 0 0 4 29580.58 97544.61 1347.41 o 2 2 4 354326.16 473349.47 2276.13 o 0 4 4 3808372.75 3962872.50 21624.90 o 2 4 4 302925.31 289676.25 1644.02 o 4 4 4 506203.31 469188.84 4283.97 o 1 1 5 2135217.50 2281705.50 8325.96 o 1 3 5 2188520.25 2137215.25 5627.44 o 3 3 5 166674.47 154733.48 1195.15 o 1 5 5 10130.98 29189.17 616.12 o 3 5 5 97804.21 91780.94 1008.34 o 5 5 5 7712514.00 7327974.50 44190.52 o 0 2 6 716516.69 687524.13 3036.40 o 2 2 6 121262.49 146144.89 1044.19 o 2 4 6 8540.68 10829.73 323.89 o 4 4 6 46778.73 47110.34 843.04 o 0 6 6 6601730.50 6326639.50 32115.12 o 2 6 6 102033.47 111939.20 1262.90 o 4 6 6 1181.69 4003.68 358.53 o 6 6 6 377802.28 406832.03 4379.56 o 1 1 7 9166.89 12999.04 451.56 o 1 3 7 87598.37 73360.98 623.47 o 3 3 7 2057377.75 2088667.88 8299.10 o 1 5 7 207112.48 186185.58 1044.18 o 3 5 7 1196588.75 1186549.13 3816.88 o 5 5 7 26063.77 31769.57 772.05 o 1 7 7 246049.42 242617.42 1966.03 o 3 7 7 248688.55 282426.03 1966.66 o 5 7 7 5291.27 8310.40 453.96 o 7 7 7 647663.44 641928.94 7364.65 o 0 0 8 15332.26 19814.95 1099.04 o 2 2 8 4922931.00 4863150.00 17568.18 o 0 4 8 1490999.75 1540494.63 6288.73 o 2 4 8 598209.38 572849.31 2160.65 o 4 4 8 299042.50 315234.06 2227.29 o 2 6 8 2448.69 3284.53 254.75 o 4 6 8 31186.79 31980.93 578.66 o 6 6 8 187558.44 196662.08 1767.66 o 0 8 8 8696.33 4563.26 715.67 o 2 8 8 662599.81 640331.06 3641.10 o 4 8 8 68535.27 74019.92 1231.77 o 6 8 8 118236.84 117578.95 1645.07 o 8 8 8 6172934.50 5949265.50 40929.80 o 1 1 9 872379.56 882445.06 4219.81 o 1 3 9 76360.41 74029.55 712.68 o 3 3 9 234889.03 217105.23 1846.24 o 1 5 9 267092.44 276876.97 1422.62 o 3 5 9 687144.56 705114.13 2716.77 o 5 5 9 96254.38 96602.07 1397.59 o 1 7 9 354298.97 351162.47 1806.33 o 3 7 9 735622.75 746240.38 2871.54 o 5 7 9 283733.53 281250.19 1612.26 o 7 7 9 247922.38 242958.09 2530.87 o 1 9 9 24135.43 25597.36 837.01 o 3 9 9 13465.03 11333.39 663.64 o 5 9 9 32463.63 30613.14 1067.31 o 7 9 9 4218.18 3767.01 545.06 o 9 9 9 619057.75 641824.75 8165.77 o 0 2 10 12240.41 7482.53 499.33 o 2 2 10 655174.69 657933.44 3544.37 o 2 4 10 316543.41 331988.22 1668.29 o 4 4 10 1551.58 1992.46 332.02 o 0 6 10 1020420.75 1095697.38 5474.05 o 2 6 10 370984.00 378935.84 1839.30 o 4 6 10 1482682.75 1457598.75 4892.54 o 6 6 10 191532.34 198295.67 2013.87 o 2 8 10 187278.20 188213.28 1467.48 o 4 8 10 89843.20 91113.12 1204.26 o 6 8 10 169398.31 183806.11 1700.24 o 8 8 10 66237.54 66388.67 1638.51 o 0 10 10 6462975.00 6321793.00 35352.39 o 2 10 10 98742.01 107100.32 1880.13 o 4 10 10 205456.27 215131.25 2613.60 o 6 10 10 70877.73 71148.16 1853.66 o 8 10 10 148852.75 160678.44 2819.31 o 10 10 10 99842.33 104973.71 4383.18 o 1 1 11 5800.01 9801.98 492.70 o 1 3 11 358772.81 382424.53 1827.33 o 3 3 11 104003.97 107415.61 1528.27 o 1 5 11 683233.81 680831.25 2764.16 o 3 5 11 173387.23 178119.67 1359.33 o 5 5 11 547688.94 580955.75 3780.05 o 1 7 11 179.45 1289.34 294.28 o 3 7 11 378697.91 384291.47 2169.22 o 5 7 11 590000.31 586899.13 2921.45 o 7 7 11 88256.30 88888.60 1880.67 o 1 9 11 6372.65 5987.14 442.13 o 3 9 11 386588.34 388554.63 2356.84 o 5 9 11 31614.21 31121.02 812.72 o 7 9 11 14428.03 13609.19 626.03 o 9 9 11 25460.96 28431.17 1342.12 o 1 11 11 90457.20 86798.88 2027.21 o 3 11 11 50985.01 52388.07 1576.48 o 5 11 11 1629190.88 1607818.13 9442.12 o 7 11 11 27.69 1354.25 651.77 o 9 11 11 77266.33 82125.55 2366.88 o 11 11 11 69290.46 71121.85 4070.36 o 0 0 12 272697.19 238571.77 4433.63 o 2 2 12 1403909.00 1375938.50 6541.50 o 0 4 12 1474.23 1093.81 368.85 o 2 4 12 87741.29 86355.92 1064.02 o 4 4 12 978.66 3437.56 478.09 o 2 6 12 61555.73 64968.13 1038.59 o 4 6 12 70792.38 71884.77 1097.04 o 6 6 12 322155.47 311164.25 2985.78 o 0 8 12 761438.06 763346.50 5162.92 o 2 8 12 199685.92 195763.72 1815.73 o 4 8 12 450247.75 442639.13 2586.01 o 6 8 12 43104.77 43075.88 998.86 o 8 8 12 591118.75 573898.88 4928.75 o 2 10 12 12564.09 12898.31 627.43 o 4 10 12 26649.49 25848.17 845.63 o 6 10 12 87920.51 92351.29 1591.47 o 8 10 12 11230.71 10071.37 676.07 o 10 10 12 248589.09 251369.30 4040.56 o 0 12 12 227846.06 222398.59 4761.81 o 2 12 12 173015.16 171451.14 3050.81 o 4 12 12 129259.64 133694.44 2837.10 o 6 12 12 2458.48 1672.73 735.77 o 8 12 12 683825.75 667589.06 5990.96 o 10 12 12 6535.58 5246.49 997.27 o 12 12 12 89807.91 89851.34 5399.19 o 1 1 13 53966.23 60509.51 1311.23 o 1 3 13 296950.53 296121.16 1850.03 o 3 3 13 3289065.50 3230476.25 13919.79 o 1 5 13 382958.78 393644.69 2291.12 o 3 5 13 231305.48 233925.31 1773.94 o 5 5 13 250229.02 250527.86 2753.42 o 1 7 13 201133.98 197248.72 1811.46 o 3 7 13 41206.58 43919.16 951.14 o 5 7 13 501702.50 505638.25 2946.46 o 7 7 13 792567.69 793428.31 5887.27 o 1 9 13 60105.44 58656.80 1170.59 o 3 9 13 323920.31 317402.78 2325.10 o 5 9 13 473994.38 476149.50 3070.32 o 7 9 13 282.00 887.90 467.27 o 9 9 13 86000.27 85582.62 2415.29 o 1 11 13 445218.13 445967.19 3166.75 o 3 11 13 167.87 1583.56 458.64 o 5 11 13 53802.93 59323.55 1397.92 o 7 11 13 213785.77 221241.08 2675.63 o 9 11 13 239802.45 243865.89 3015.14 o 11 11 13 96093.87 97378.40 2874.88 o 1 13 13 4157.26 3279.08 792.12 o 3 13 13 399262.84 389694.28 4416.85 o 5 13 13 25738.53 23858.29 1442.69 o 7 13 13 586271.06 583099.56 6033.09 o 9 13 13 13118.51 12476.67 1327.09 o 11 13 13 25459.41 24925.71 1728.78 o 13 13 13 1013249.69 1000515.69 17111.12 o 0 2 14 211656.78 224923.33 2506.61 o 2 2 14 1031517.75 1014087.69 6112.58 o 2 4 14 85820.05 84395.63 1290.28 o 4 4 14 284441.91 284691.50 2950.09 o 0 6 14 153323.48 152150.80 2567.61 o 2 6 14 306701.31 309395.19 2222.59 o 4 6 14 4818.23 5726.97 499.17 o 6 6 14 172320.98 173374.73 2961.99 o 2 8 14 742535.25 738786.81 3863.10 o 4 8 14 103206.55 101456.88 1641.51 o 6 8 14 5301.75 7121.39 611.28 o 8 8 14 314153.81 315699.00 4044.12 o 0 10 14 16956.13 14483.09 1002.72 o 2 10 14 390.98 1645.55 458.07 o 4 10 14 28551.04 28722.71 1009.76 o 6 10 14 85039.73 83207.12 1696.03 o 8 10 14 62876.36 65140.98 1574.83 o 10 10 14 173301.00 175518.47 3835.45 o 2 12 14 139832.42 141569.73 2118.30 o 4 12 14 38364.79 39932.68 1263.45 o 6 12 14 10109.77 9117.48 802.55 o 8 12 14 115101.70 118698.99 2319.72 o 10 12 14 46052.25 46842.74 1571.47 o 12 12 14 14966.30 12475.01 1559.65 o 0 14 14 547.96 2771.47 1223.67 o 2 14 14 2627.01 2978.17 869.37 o 4 14 14 12061.61 13638.28 1373.04 o 6 14 14 76.41 1491.22 946.86 o 8 14 14 141909.33 146019.42 4058.48 o 10 14 14 65387.68 64051.66 2762.58 o 12 14 14 61873.79 67536.06 3098.99 o 14 14 14 413314.44 438136.97 32278.28 o 1 1 15 67253.10 66593.00 1724.12 o 1 3 15 10723.26 12337.58 603.57 o 3 3 15 618655.81 613246.50 4703.88 o 1 5 15 72951.27 72775.25 1302.74 o 3 5 15 225865.58 233548.22 2134.62 o 5 5 15 1094345.63 1097794.13 7479.83 o 1 7 15 553641.00 553062.31 3346.18 o 3 7 15 7.97 910.51 460.89 o 5 7 15 14186.47 15687.90 767.25 o 7 7 15 234268.78 240819.92 3640.08 o 1 9 15 308.71 981.05 467.93 o 3 9 15 236619.20 240472.23 2563.72 o 5 9 15 41722.93 38856.91 1159.89 o 7 9 15 72675.24 73768.47 1688.04 o 9 9 15 37533.00 34742.38 1806.22 o 1 11 15 436667.31 431470.31 3272.45 o 3 11 15 308333.19 314683.13 2984.59 o 5 11 15 27220.06 25336.96 1083.23 o 7 11 15 44540.44 42473.88 1370.85 o 9 11 15 104117.95 103174.33 2215.02 o 11 11 15 246499.23 256853.64 5131.94 o 1 13 15 99530.98 103511.14 1980.90 o 3 13 15 56736.80 54721.75 1557.80 o 5 13 15 345515.41 347621.72 3541.57 o 7 13 15 88437.63 88412.44 2106.44 o 9 13 15 2062.44 3557.71 819.47 o 11 13 15 103755.96 101769.30 2512.26 o 13 13 15 175425.23 168660.02 7333.59 o 1 15 15 13441.15 10521.79 1272.12 o 3 15 15 41956.47 43964.36 2198.31 o 5 15 15 648826.13 647505.31 7534.53 o 7 15 15 6725.37 6202.05 1341.34 o 9 15 15 96962.34 101344.84 3627.23 o 11 15 15 39649.43 29432.38 3785.89 o 0 0 16 2024506.88 2023980.13 23597.91 o 2 2 16 145966.44 149460.86 2707.56 o 0 4 16 781284.63 757315.31 5700.61 o 2 4 16 3937.65 4346.83 505.71 o 4 4 16 87222.71 85637.85 2212.76 o 2 6 16 3765.28 3572.29 526.18 o 4 6 16 10257.48 9420.65 679.99 o 6 6 16 76016.01 73819.51 2286.46 o 0 8 16 377.20 2035.54 756.33 o 2 8 16 171.23 775.52 491.50 o 4 8 16 340109.88 343262.66 2944.05 o 6 8 16 465.95 571.47 562.00 o 8 8 16 624.50 1730.48 884.67 o 2 10 16 93533.60 98792.96 1919.92 o 4 10 16 452.55 1680.05 603.40 o 6 10 16 1693780.13 1694136.88 8429.50 o 8 10 16 868.94 1419.49 675.93 o 10 10 16 408464.34 403126.66 6553.75 o 0 12 16 184563.77 186957.77 3818.33 o 2 12 16 5144.09 4122.75 712.51 o 4 12 16 225632.63 228087.45 3272.06 o 6 12 16 19719.66 18792.93 1120.36 o 8 12 16 160075.30 157369.55 3010.99 o 10 12 16 2383.11 2699.29 825.22 o 12 12 16 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