#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104373.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_2104373_Fobs
loop_
_publ_author_name
'Weber, Thomas'
'Dshemuchadse, Julia'
'Kobas, Miroslav'
'Conrad, Matthias'
'Harbrecht, Bernd'
'Steurer, Walter'
_publ_section_title
;
 Large, larger, largest -- a family of cluster-based tantalum copper
 aluminides with giant unit cells. I. Structure solution and refinement
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              308
_journal_page_last               317
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   19.1663
_cell_length_b                   19.1663
_cell_length_c                   19.1663
_exptl_crystal_F_000             15478.20
_reflns_d_resolution_high        0.7008
_[local]_cod_data_source_file    sn5082at19sup2.hkl
_[local]_cod_data_source_block   at19
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' alta_x35 in F-43m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            8295.87
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-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
-3 3 3 297000.53 309697.97 12459.30 o
-1 3 3 651121.62 630776.12 9115.08 o
1 3 3 651355.38 634359.06 7570.47 o
3 3 3 297296.69 322194.12 27078.32 o
0 0 4 762833.88 725776.25 14372.54 o
-2 2 4 4384289.50 4478434.50 37021.54 o
0 2 4 2599502.50 2730881.00 13067.93 o
2 2 4 4385752.50 4441983.00 48081.58 o
-4 4 4 450139.38 512839.88 13689.06 o
-2 4 4 1844135.75 1772866.25 20915.51 o
0 4 4 1221302.62 1191563.12 14827.71 o
2 4 4 1844268.75 1772735.88 11638.53 o
4 4 4 455322.16 487023.06 9715.37 o
-1 1 5 794318.12 903532.50 6902.19 o
1 1 5 793235.81 884474.50 7748.66 o
-3 3 5 286639.75 317928.94 4464.21 o
-1 3 5 84080.38 92450.39 4240.81 o
1 3 5 83610.64 91828.77 2658.70 o
3 3 5 285221.59 319263.56 7140.51 o
-5 5 5 16070720.00 15478147.00 198371.95 o
-3 5 5 257202.92 249668.14 5699.07 o
-1 5 5 4119389.50 4142631.50 20447.86 o
1 5 5 4112631.50 4160444.00 35721.79 o
3 5 5 261306.84 249238.17 4019.72 o
5 5 5 16070816.00 14898848.00 182362.39 o
0 0 6 7564453.00 7646389.50 105160.28 o
-2 2 6 2271423.50 2245957.50 35506.46 o
0 2 6 206279.47 192904.52 3448.13 o
2 2 6 2269731.75 2299161.75 22044.15 o
-4 4 6 2251100.50 2229310.00 13598.03 o
-2 4 6 38392.47 45035.67 3520.34 o
0 4 6 172631.41 155748.69 3376.60 o
2 4 6 38362.69 39210.67 2689.27 o
4 4 6 2238799.75 2241776.25 13311.98 o
-6 6 6 1601506.38 1737290.25 46813.41 o
-4 6 6 226178.09 219431.64 6197.67 o
-2 6 6 113816.45 122982.39 5685.80 o
0 6 6 68821512.00 56138196.00 216830.38 o
2 6 6 113278.86 127573.84 5058.85 o
4 6 6 233435.84 231137.95 4285.99 o
6 6 6 1614975.50 1762999.75 18602.57 o
-1 1 7 620484.31 571427.19 7461.07 o
1 1 7 622554.75 589627.12 16328.95 o
-3 3 7 13182720.00 12506941.00 97226.48 o
-1 3 7 139411.22 167705.95 3532.43 o
1 3 7 140944.14 160805.30 3247.59 o
3 3 7 13162055.00 12600123.00 67451.71 o
-5 5 7 11430.75 7427.73 4600.54 o
-3 5 7 27660.63 25179.58 3128.67 o
-1 5 7 114972.89 103146.19 3273.87 o
1 5 7 114165.73 105352.38 3015.39 o
3 5 7 28168.77 30034.55 3096.26 o
5 5 7 11465.33 5003.48 4515.07 o
-7 7 7 70613.89 62644.09 8728.78 o
-5 7 7 567581.62 554933.94 8878.21 o
-3 7 7 19864.01 24650.32 4483.41 o
-1 7 7 299033.81 293559.31 6172.75 o
1 7 7 302453.03 311690.16 5583.33 o
3 7 7 20727.96 23038.98 3548.38 o
5 7 7 571802.75 540568.25 6679.92 o
7 7 7 70164.09 59194.65 8376.75 o
0 0 8 743601.06 767077.56 12497.21 o
-2 2 8 25260212.00 23925254.00 346049.00 o
0 2 8 1118458.25 1127769.00 13388.56 o
2 2 8 25264868.00 23716612.00 258228.98 o
-4 4 8 2512026.50 2567824.75 24706.60 o
-2 4 8 65737.38 59838.07 4658.72 o
0 4 8 38487.53 36141.52 3204.69 o
2 4 8 68508.32 64425.79 2971.02 o
4 4 8 2511364.50 2589251.75 19254.66 o
-6 6 8 125851.33 123636.72 5736.68 o
-4 6 8 1074749.38 1075882.88 6138.60 o
-2 6 8 2535.87 6981.05 3707.62 o
0 6 8 230061.62 223813.89 3153.09 o
2 6 8 3014.76 4991.52 2702.71 o
4 6 8 1077198.25 1087421.12 8638.23 o
6 6 8 125564.88 125874.02 5939.80 o
-8 8 8 32644868.00 31514844.00 1435867.00 o
-6 8 8 242372.50 210759.47 6234.37 o
-4 8 8 7657596.00 7600076.00 58506.88 o
-2 8 8 2479345.75 2563972.00 25582.17 o
0 8 8 3687.21 6528.43 4312.35 o
2 8 8 2483596.50 2580343.00 19384.08 o
4 8 8 7659543.00 7672607.50 100277.45 o
6 8 8 244096.03 265454.22 12084.01 o
8 8 8 32637936.00 31080528.00 444430.00 o
-1 1 9 372565.81 393472.94 6763.37 o
1 1 9 368965.56 374018.94 7038.87 o
-3 3 9 303211.12 248571.05 6845.36 o
-1 3 9 521535.81 528528.38 5438.54 o
1 3 9 525362.88 522699.66 5725.26 o
3 3 9 297864.94 235305.67 6707.72 o
-5 5 9 290183.09 283587.28 9642.07 o
-3 5 9 535279.62 546553.56 6100.23 o
-1 5 9 136040.66 142739.69 3720.64 o
1 5 9 136701.66 159957.02 3709.67 o
3 5 9 534118.25 561077.25 5601.83 o
5 5 9 289238.00 296592.44 6093.37 o
-7 7 9 559914.62 576804.00 8582.98 o
-5 7 9 87324.77 93924.80 5704.77 o
-3 7 9 2220210.50 2137212.00 19375.87 o
-1 7 9 273723.19 260823.62 3762.62 o
1 7 9 275851.38 273275.81 4262.21 o
3 7 9 2219869.75 2185274.75 12134.50 o
5 7 9 86741.28 87260.19 3299.18 o
7 7 9 561337.25 581980.81 7771.48 o
-9 9 9 162762.12 161957.67 10713.07 o
-7 9 9 2022605.25 2106435.50 25192.03 o
-5 9 9 504147.00 495670.25 9240.49 o
-3 9 9 91715.96 85158.34 9006.33 o
-1 9 9 778441.31 793044.94 8729.35 o
1 9 9 773666.12 805009.12 11865.29 o
3 9 9 93916.05 94308.49 5125.38 o
5 9 9 503323.44 522858.78 6738.18 o
7 9 9 2033443.25 2064689.12 16943.02 o
9 9 9 161443.41 153283.83 7434.49 o
0 0 10 29760.81 14265.91 8334.44 o
-2 2 10 953321.69 890671.19 9554.71 o
0 2 10 65653.10 62793.66 3180.44 o
2 2 10 960627.88 896732.50 14221.25 o
-4 4 10 2098618.50 2079724.75 16023.85 o
-2 4 10 93128.96 112299.65 5268.45 o
0 4 10 2232.71 16411.97 4521.45 o
2 4 10 91394.14 102391.17 3209.47 o
4 4 10 2091391.62 2082782.62 13864.14 o
-6 6 10 226523.34 207367.23 10052.38 o
-4 6 10 3581178.50 3588635.00 20799.87 o
-2 6 10 1395687.12 1469659.75 9350.41 o
0 6 10 866997.31 826675.12 7429.52 o
2 6 10 1397626.00 1470348.50 9063.91 o
4 6 10 3584946.00 3652681.50 23522.18 o
6 6 10 229346.25 227396.44 5501.90 o
-8 8 10 559785.50 493182.03 8732.35 o
-6 8 10 50842.84 51013.84 3515.35 o
-4 8 10 638716.31 620407.50 8744.28 o
-2 8 10 534200.81 522581.28 6631.58 o
0 8 10 952083.06 1003234.38 9989.08 o
2 8 10 533662.88 550500.31 5047.61 o
4 8 10 635452.69 640149.25 6104.10 o
6 8 10 50971.84 49854.41 3413.76 o
8 8 10 563590.62 477917.03 8238.26 o
-10 10 10 624944.62 601200.69 18818.05 o
-8 10 10 133168.50 120760.60 6185.26 o
-6 10 10 524317.12 524063.69 8434.99 o
-4 10 10 607265.12 622709.06 17456.51 o
-2 10 10 697767.31 728308.50 11534.70 o
0 10 10 21733932.00 22382260.00 258643.95 o
2 10 10 700290.88 733011.94 7194.98 o
4 10 10 612621.31 614308.75 8226.87 o
6 10 10 524159.41 514925.41 6077.12 o
8 10 10 135856.66 110503.62 7668.60 o
10 10 10 615206.12 504241.78 50708.59 o
-1 1 11 963161.50 906805.06 10885.09 o
1 1 11 977916.00 910931.06 10729.79 o
-3 3 11 504472.00 542046.50 11579.41 o
-1 3 11 294836.84 291465.41 4214.31 o
1 3 11 293316.09 299165.12 5173.96 o
3 3 11 510663.72 560687.06 8722.20 o
-5 5 11 9997058.00 9883136.00 153679.95 o
-3 5 11 278463.19 274461.59 5437.07 o
-1 5 11 4029867.00 4171656.75 30741.11 o
1 5 11 4028098.50 4207614.00 19944.46 o
3 5 11 275761.16 275971.88 5111.87 o
5 5 11 9997254.00 9968456.00 47255.29 o
-7 7 11 673540.50 670237.31 16801.31 o
-5 7 11 327015.38 296794.34 6814.77 o
-3 7 11 433892.41 448671.19 6483.26 o
-1 7 11 98931.34 101755.22 3548.21 o
1 7 11 100965.22 101571.09 3916.18 o
3 7 11 431610.62 447428.38 5349.62 o
5 7 11 323848.09 314418.50 5771.13 o
7 7 11 674900.00 674028.81 8095.30 o
-9 9 11 655194.75 666225.75 10008.40 o
-7 9 11 95325.38 94514.45 4687.78 o
-5 9 11 178263.33 168370.16 4764.59 o
-3 9 11 132613.70 119088.48 5520.80 o
-1 9 11 272479.19 272076.38 3938.82 o
1 9 11 276003.44 288199.44 4753.28 o
3 9 11 130727.37 117607.58 3656.56 o
5 9 11 177635.25 186256.25 4778.61 o
7 9 11 93680.70 90465.44 3872.39 o
9 9 11 654178.75 659598.69 8331.81 o
-11 11 11 6251749.00 6877642.00 52604.12 o
-9 11 11 31923.62 33473.62 5785.86 o
-7 11 11 216473.97 248880.84 8224.56 o
-5 11 11 7553122.00 7930926.00 78355.96 o
-3 11 11 20397.84 19763.58 6939.65 o
-1 11 11 5041466.00 5366107.50 59372.25 o
1 11 11 5040740.00 5339000.50 37685.31 o
3 11 11 20805.20 18409.37 4485.09 o
5 11 11 7554605.50 7901378.00 70273.31 o
7 11 11 213879.41 232176.14 7141.57 o
9 11 11 32062.42 36783.42 7550.81 o
11 11 11 6254808.00 6505841.00 66911.02 o
0 0 12 23135438.00 21143274.00 146760.59 o
-2 2 12 700688.38 642440.69 24799.90 o
0 2 12 321.00 5879.67 3087.33 o
2 2 12 697421.62 659009.81 23419.84 o
-4 4 12 355604.31 331305.69 7407.81 o
-2 4 12 1839686.75 1861938.12 18912.60 o
0 4 12 17428.27 16384.10 3806.77 o
2 4 12 1843117.25 1883854.00 13795.12 o
4 4 12 352964.38 332818.72 7984.95 o
-6 6 12 13397608.00 13207218.00 49986.41 o
-4 6 12 439030.81 442523.06 6633.61 o
-2 6 12 3972.34 5383.09 4279.57 o
0 6 12 3731.18 22182.59 5743.66 o
2 6 12 4145.07 6852.73 3170.50 o
4 6 12 441319.62 451424.69 6142.69 o
6 6 12 13359998.00 13410370.00 36130.05 o
-8 8 12 2892896.50 2971159.00 66455.73 o
-6 8 12 289369.19 279085.34 7215.62 o
-4 8 12 88222.67 79694.99 4962.93 o
-2 8 12 134495.38 128341.10 5223.61 o
0 8 12 48707.03 38846.32 3700.70 o
2 8 12 129766.56 134450.94 5575.11 o
4 8 12 83687.73 81260.83 4618.53 o
6 8 12 290171.31 297972.41 4713.19 o
8 8 12 2894910.75 3067411.00 15571.79 o
-10 10 12 1693409.00 1720899.88 23012.48 o
-8 10 12 889105.12 924417.75 8223.18 o
-6 10 12 51983.49 46736.38 2810.88 o
-4 10 12 997421.12 1044855.06 10551.60 o
-2 10 12 203110.62 195532.73 6032.67 o
0 10 12 210264.83 211801.69 4405.02 o
2 10 12 202153.19 197081.64 4349.08 o
4 10 12 994778.19 1048028.00 7102.47 o
6 10 12 53471.05 54550.75 3838.77 o
8 10 12 888552.88 916424.12 8117.82 o
10 10 12 1692996.00 1651375.50 28531.97 o
-12 12 12 2388216.00 2645594.00 216711.73 o
-10 12 12 391771.22 395609.41 9941.40 o
-8 12 12 366974.25 356893.81 9751.70 o
-6 12 12 1686712.00 1820824.75 14678.33 o
-4 12 12 52111.71 42975.95 7866.22 o
-2 12 12 292374.62 291483.06 10087.54 o
0 12 12 6872858.00 7422494.00 71959.12 o
2 12 12 289892.19 293496.16 6159.56 o
4 12 12 51303.00 50272.89 4807.27 o
6 12 12 1692918.62 1745423.00 18676.27 o
8 12 12 368734.94 345578.19 8469.87 o
10 12 12 396409.62 389360.44 8093.68 o
12 12 12 2374328.50 2623257.25 47415.81 o
-1 1 13 205535.59 209253.41 6625.25 o
1 1 13 209887.91 209013.88 8018.30 o
-3 3 13 20502424.00 19845272.00 122745.79 o
-1 3 13 27826.79 33608.82 3056.39 o
1 3 13 27873.29 31925.05 4593.45 o
3 3 13 20529276.00 19824458.00 121071.16 o
-5 5 13 269385.47 263116.88 11858.22 o
-3 5 13 60146.01 59676.31 5181.72 o
-1 5 13 825938.75 815912.88 12968.22 o
1 5 13 823247.69 790814.19 6527.56 o
3 5 13 59850.41 57277.00 4583.48 o
5 5 13 268282.97 271959.56 8206.79 o
-7 7 13 1651803.62 1801207.38 41619.46 o
-5 7 13 300380.56 278944.31 7304.27 o
-3 7 13 280365.34 293786.22 6310.92 o
-1 7 13 464226.56 430971.38 8217.65 o
1 7 13 463910.44 435913.84 6881.78 o
3 7 13 280805.19 291107.44 5748.00 o
5 7 13 297725.56 282069.22 5833.20 o
7 7 13 1643182.00 1703810.38 26679.77 o
-9 9 13 2350632.00 2402048.75 23401.20 o
-7 9 13 173314.33 168076.94 6820.75 o
-5 9 13 63507.36 66096.84 5494.61 o
-3 9 13 5944352.00 6205238.00 30774.72 o
-1 9 13 339730.94 347141.94 5275.40 o
1 9 13 339952.44 349686.88 5332.21 o
3 9 13 5945128.00 6222790.00 36842.98 o
5 9 13 63839.90 65256.66 4621.92 o
7 9 13 172603.86 178708.81 4722.79 o
9 9 13 2350074.25 2350159.00 16694.06 o
-11 11 13 39896.13 45766.48 5513.24 o
-9 11 13 58772.71 60231.31 3988.00 o
-7 11 13 290897.88 277406.53 8109.28 o
-5 11 13 199148.81 171625.02 6555.04 o
-3 11 13 140365.98 139044.56 6206.23 o
-1 11 13 384281.38 393666.69 7299.10 o
1 11 13 384771.69 386159.50 5099.17 o
3 11 13 142388.70 145281.70 4343.55 o
5 11 13 201329.47 177875.98 4528.07 o
7 11 13 288995.25 287883.59 4972.77 o
9 11 13 58457.29 56387.57 3393.91 o
11 11 13 39953.28 31700.44 6716.25 o
-13 13 13 6640338.00 6652255.50 286295.25 o
-11 13 13 221030.38 217252.91 6222.66 o
-9 13 13 117145.49 113039.64 6261.83 o
-7 13 13 1938640.38 2034459.00 36196.00 o
-5 13 13 430860.47 386542.56 16449.82 o
-3 13 13 194679.59 182761.27 8488.51 o
-1 13 13 278347.19 314372.25 14196.24 o
1 13 13 274719.44 289022.38 8366.73 o
3 13 13 191384.72 202626.20 7153.54 o
5 13 13 430625.97 409985.94 9153.07 o
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