#------------------------------------------------------------------------------
#$Date: 2026-08-19 09:53:47 +0100 (Wed, 19 Aug 2026) $
#$Revision: 306724 $
#$URL: svn://www.crystallography.net/cod/hkl/3/50/01/3500171.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3500171
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.6015
_cell_length_b                   12.6015
_cell_length_c                   11.4240
_exptl_crystal_F_000             2531.87
_reflns_d_resolution_high        0.5529
_cod_data_source_file            i4m.fcf
_cod_data_source_block           i4m
_shelx_title                     ' TITL BA4CU5INF21 I4/M'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            874.97
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 0 454.79 1182.25 94.25 o
0 2 0 1473.99 684.55 132.28 o
2 2 0 11069.35 30321.91 381.96 o
-1 3 0 125614.09 157687.84 1178.95 o
1 3 0 32014.38 19921.39 332.35 o
-2 4 0 261109.58 192975.22 1397.21 o
0 4 0 398285.28 321333.25 2128.06 o
2 4 0 518968.13 446696.78 2862.21 o
4 4 0 1999.91 10469.97 322.43 o
-3 5 0 147678.75 169946.94 1291.38 o
-1 5 0 2730.28 2559.62 233.14 o
1 5 0 90722.33 81816.91 795.33 o
3 5 0 765564.00 826750.94 5094.44 o
5 5 0 24.87 1152.49 248.03 o
-4 6 0 146662.67 112836.60 1025.17 o
-2 6 0 140870.80 92386.09 858.17 o
0 6 0 116035.59 151854.28 1193.83 o
2 6 0 101332.34 91546.13 881.32 o
4 6 0 7331.64 15928.18 400.15 o
6 6 0 274507.50 249432.39 1858.54 o
-5 7 0 21617.48 28354.25 537.39 o
-3 7 0 70630.23 70754.99 780.45 o
-1 7 0 5374.73 8360.10 338.97 o
1 7 0 41224.29 64061.61 722.58 o
3 7 0 81262.23 81105.91 821.79 o
5 7 0 9809.53 7749.96 350.54 o
7 7 0 7336.63 6542.91 365.42 o
-6 8 0 47250.16 38754.77 656.44 o
-4 8 0 136401.25 153560.70 1336.03 o
-2 8 0 651553.56 595411.13 3872.50 o
0 8 0 17809.75 10904.84 471.25 o
2 8 0 364972.69 339981.41 2369.47 o
4 8 0 14297.00 6928.17 372.04 o
6 8 0 26552.02 24486.71 562.19 o
8 8 0 44454.77 51056.82 745.73 o
-7 9 0 29164.47 27257.98 570.46 o
-5 9 0 21455.19 19683.28 520.85 o
-3 9 0 607.89 977.22 345.58 o
-1 9 0 150297.58 140618.73 1258.31 o
1 9 0 25377.26 31876.21 582.03 o
3 9 0 1821.53 5282.94 314.17 o
5 9 0 160131.38 174007.92 1496.42 o
7 9 0 49002.98 48963.50 754.00 o
9 9 0 61660.44 53489.13 1175.64 o
-8 10 0 4040.55 4168.48 514.24 o
-6 10 0 182369.08 174133.56 1567.52 o
-4 10 0 34352.88 29860.59 616.76 o
-2 10 0 34471.87 28597.31 596.91 o
0 10 0 19127.38 30378.13 582.03 o
2 10 0 2095.51 711.01 534.08 o
4 10 0 29.09 1144.22 570.46 o
6 10 0 76285.64 80022.87 983.83 o
8 10 0 71525.98 67476.09 1355.87 o
10 10 0 28038.71 27653.16 973.91 o
-9 11 0 77354.30 74176.09 1656.81 o
-7 11 0 8280.49 9914.40 590.30 o
-5 11 0 5060.64 5673.16 406.76 o
-3 11 0 33478.30 28345.98 568.80 o
-1 11 0 18036.69 15017.10 471.25 o
1 11 0 37288.44 37648.58 691.16 o
3 11 0 50237.31 51580.98 808.56 o
5 11 0 164.72 1982.55 1541.06 o
7 11 0 15061.62 14868.29 694.47 o
9 11 0 8845.42 7344.85 588.65 o
11 11 0 2485.86 1433.59 448.10 o
-10 12 0 5029.10 5560.73 674.63 o
-8 12 0 8500.62 8494.04 600.22 o
-6 12 0 23689.54 24790.95 902.81 o
-4 12 0 6937.75 7538.31 499.36 o
-2 12 0 3863.58 3804.71 474.55 o
0 12 0 170396.50 154618.94 1443.51 o
2 12 0 1593.37 1456.73 329.05 o
4 12 0 151726.73 153201.89 2500.09 o
6 12 0 13356.36 11270.27 615.10 o
8 12 0 1846.59 2832.45 411.72 o
10 12 0 9076.30 7472.17 674.63 o
12 12 0 14445.21 15276.70 762.26 o
-11 13 0 20315.94 19321.17 1020.21 o
-9 13 0 4114.63 4477.68 462.98 o
-7 13 0 28210.40 25452.35 826.75 o
-5 13 0 4824.64 7440.76 572.11 o
-3 13 0 9.39 760.61 507.63 o
-1 13 0 50599.09 48725.39 1038.40 o
1 13 0 2728.85 1403.82 428.26 o
3 13 0 3087.16 1428.63 380.31 o
5 13 0 9913.27 9706.05 572.11 o
7 13 0 13644.18 13176.75 621.72 o
11 13 0 863.02 2526.55 722.58 o
13 13 0 11465.65 10731.23 858.17 o
-12 14 0 658.06 2437.26 813.52 o
-10 14 0 3103.74 2723.32 534.08 o
-8 14 0 15635.33 15329.61 706.05 o
-6 14 0 14777.87 15058.44 734.15 o
-4 14 0 92175.41 89350.27 1620.43 o
-2 14 0 8091.55 5354.04 582.03 o
0 14 0 25650.71 25943.44 955.72 o
2 14 0 45530.84 42260.20 1167.37 o
4 14 0 20407.16 22960.52 811.87 o
8 14 0 85038.79 96731.52 1886.65 o
12 14 0 22514.30 19003.70 978.87 o
14 14 0 5425.93 4811.69 643.21 o
-13 15 0 5853.59 5568.99 661.40 o
-11 15 0 1965.54 3963.44 620.06 o
-9 15 0 2465.78 1936.25 539.04 o
-7 15 0 6227.38 4953.89 575.42 o
-3 15 0 403.40 924.31 616.76 o
-1 15 0 45169.28 36810.25 1058.24 o
1 15 0 905.93 2099.95 600.22 o
3 15 0 22.95 1231.86 615.10 o
5 15 0 13332.21 15329.61 778.80 o
7 15 0 876.91 2085.07 694.47 o
9 15 0 6795.11 6309.76 816.83 o
11 15 0 16827.31 14281.29 876.36 o
13 15 0 46.30 1354.22 904.47 o
15 15 0 5071.01 5132.47 750.69 o
-14 16 0 61.85 1985.86 992.10 o
-12 16 0 22326.28 21257.42 968.95 o
-8 16 0 17634.22 24470.17 1102.89 o
-6 16 0 26904.34 21950.23 1025.17 o
-4 16 0 7306.08 7733.43 729.19 o
0 16 0 23182.64 23028.32 929.27 o
2 16 0 13604.19 15002.22 707.70 o
4 16 0 24458.47 25695.41 975.57 o
10 16 0 270.29 2521.59 839.98 o
12 16 0 49.02 1625.39 651.48 o
14 16 0 3833.73 4793.50 706.05 o
16 16 0 4021.78 5297.82 768.88 o
-15 17 0 3270.16 5051.45 750.69 o
-9 17 0 17163.49 13628.16 916.04 o
-7 17 0 66.36 1208.71 805.26 o
-5 17 0 16756.81 15195.68 813.52 o
-3 17 0 20472.21 16659.03 884.62 o
-1 17 0 359.41 1506.34 519.20 o
1 17 0 16247.39 16136.52 1025.17 o
3 17 0 24020.17 25516.84 1045.01 o
5 17 0 4056.20 4631.46 544.00 o
7 17 0 35417.44 28499.76 1149.18 o
9 17 0 3442.34 4795.15 615.10 o
13 17 0 3378.55 4991.92 706.05 o
-12 18 0 324.76 2291.75 717.62 o
-10 18 0 2607.28 2367.81 945.80 o
-8 18 0 5697.89 4838.15 811.87 o
-6 18 0 6390.22 8460.97 897.85 o
-4 18 0 18406.10 17507.28 861.47 o
-2 18 0 711.00 1183.91 558.88 o
2 18 0 527.53 1979.24 792.03 o
4 18 0 1409.99 2033.81 813.52 o
6 18 0 8962.65 9560.55 901.16 o
8 18 0 1197.41 3245.82 668.01 o
10 18 0 13894.48 15805.82 1011.94 o
-11 19 0 2254.05 2640.64 735.81 o
-9 19 0 1.26 1460.04 972.26 o
-7 19 0 5011.72 4532.25 682.90 o
-5 19 0 57.00 2217.35 886.28 o
-3 19 0 430.60 1298.00 864.78 o
-1 19 0 15140.79 13145.34 899.50 o
3 19 0 1641.22 2602.61 868.09 o
5 19 0 4865.42 5707.89 762.26 o
9 19 0 1108.40 2389.31 720.93 o
11 19 0 3632.09 3869.19 729.19 o
-10 20 0 7348.90 8626.32 1109.50 o
-6 20 0 659.82 2804.34 701.08 o
-4 20 0 5140.12 4872.87 730.85 o
-2 20 0 6835.82 6417.24 648.17 o
2 20 0 25216.54 26050.92 1304.61 o
4 20 0 803.12 2880.40 671.32 o
6 20 0 1779.88 2498.44 696.12 o
8 20 0 2463.58 2010.66 1005.33 o
10 20 0 792.00 3803.05 783.76 o
-7 21 0 1359.48 2071.84 1035.09 o
-5 21 0 2123.30 2519.94 1008.64 o
-1 21 0 2575.47 4309.03 722.58 o
1 21 0 17.32 1951.13 975.57 o
5 21 0 4986.97 4557.05 1011.94 o
-2 22 0 9615.59 9783.77 1092.96 o
0 22 0 3229.08 2043.73 1021.86 o
4 22 0 3596.63 3945.26 742.42 o
0 1 1 472.30 581.93 177.75 o
-1 2 1 42.44 1273.20 846.59 o
1 2 1 1982.86 2570.04 180.50 o
-2 3 1 40230.20 34887.29 1035.92 o
0 3 1 59.83 1015.25 292.67 o
2 3 1 10444.40 13607.13 775.49 o
-3 4 1 48047.00 65440.33 3005.24 o
-1 4 1 191109.98 196154.25 4363.59 o
1 4 1 47881.73 48474.71 2292.58 o
3 4 1 85.63 654.79 327.39 o
-4 5 1 53.20 623.37 317.47 o
-2 5 1 6955.83 11074.39 375.34 o
0 5 1 13297.74 16126.77 342.55 o
2 5 1 5555.52 5535.18 795.33 o
4 5 1 41487.21 41091.70 1839.52 o
-5 6 1 28236.89 32755.43 571.29 o
-3 6 1 1989.93 2031.69 247.79 o
-1 6 1 4399.77 4730.80 257.22 o
1 6 1 7627.09 8756.67 627.50 o
3 6 1 36427.94 30892.45 1304.61 o
5 6 1 10052.45 11995.27 836.67 o
-6 7 1 25651.32 30531.57 557.26 o
-4 7 1 1231.75 1231.69 987.97 o
-2 7 1 3280.45 5522.62 300.48 o
0 7 1 46161.60 44143.71 652.31 o
2 7 1 11485.76 13377.81 693.64 o
4 7 1 8303.64 12715.72 393.44 o
6 7 1 1263.82 1645.18 327.95 o
-5 8 1 9846.33 10553.63 537.39 o
-3 8 1 252.49 583.69 436.52 o
-1 8 1 157.93 1091.69 534.91 o
1 8 1 24401.17 29523.77 1774.21 o
3 8 1 9741.85 12302.18 740.77 o
5 8 1 28511.46 28210.07 572.94 o
7 8 1 8256.82 7845.89 397.65 o
-8 9 1 1627.81 1830.88 310.98 o
-6 9 1 123.67 2206.49 1085.02 o
-4 9 1 6072.74 7909.55 415.06 o
-2 9 1 3547.46 2680.29 465.46 o
0 9 1 14177.97 16203.68 450.10 o
2 9 1 28772.30 30621.51 1482.36 o
4 9 1 8030.57 8470.45 413.31 o
6 9 1 493.05 967.30 582.03 o
8 9 1 3285.44 2973.10 343.46 o
-9 10 1 263.54 777.14 365.95 o
-5 10 1 14918.08 13705.45 465.93 o
-3 10 1 5503.76 4071.97 405.11 o
-1 10 1 6209.80 6143.91 580.38 o
1 10 1 8215.71 7465.01 427.92 o
3 10 1 6447.76 8236.85 535.73 o
5 10 1 128.52 3328.81 934.23 o
7 10 1 443.71 1137.61 454.71 o
9 10 1 11194.71 11956.55 804.43 o
-10 11 1 6748.48 6256.83 631.37 o
-8 11 1 1930.62 2146.10 436.94 o
-6 11 1 101.89 939.19 469.59 o
-4 11 1 6450.91 7515.42 401.62 o
-2 11 1 341.64 811.87 405.11 o
0 11 1 16435.14 16722.79 473.53 o
2 11 1 1584.45 2256.17 662.23 o
4 11 1 4771.82 4689.41 395.77 o
6 11 1 683.82 2109.87 702.74 o
8 11 1 90.33 787.07 524.16 o
10 11 1 1773.58 1947.33 421.50 o
-11 12 1 7472.49 8176.22 721.39 o
-9 12 1 420.16 1056.17 426.75 o
-7 12 1 13720.49 12845.03 764.66 o
-5 12 1 17037.17 16907.89 697.43 o
-3 12 1 15735.91 12237.56 653.00 o
-1 12 1 983.19 2009.19 342.81 o
1 12 1 1938.78 892.89 446.45 o
3 12 1 4781.43 3612.48 489.89 o
5 12 1 779.08 1383.24 491.09 o
-10 13 1 4103.99 5522.66 486.38 o
-8 13 1 1276.01 2641.94 1088.83 o
-6 13 1 1229.62 2253.72 562.19 o
-4 13 1 129.00 1444.12 371.22 o
-2 13 1 4032.66 3892.17 531.40 o
4 13 1 16525.21 19643.64 1226.90 o
6 13 1 3584.48 2748.98 429.08 o
8 13 1 11921.63 9604.55 656.50 o
10 13 1 2567.03 3095.34 486.38 o
-9 14 1 2503.96 1756.84 496.91 o
-7 14 1 2477.28 2485.07 958.20 o
-5 14 1 1697.89 2540.04 421.50 o
-3 14 1 8256.27 7437.48 835.84 o
-1 14 1 1915.27 2228.32 388.18 o
1 14 1 8740.70 9209.05 582.26 o
3 14 1 4633.93 4814.84 598.63 o
5 14 1 1238.42 892.89 421.50 o
7 14 1 1701.01 1123.76 454.23 o
9 14 1 427.17 1402.17 701.08 o
13 14 1 282.63 1288.08 859.82 o
-12 15 1 587.73 2170.21 613.83 o
-8 15 1 299.85 2124.10 910.25 o
-6 15 1 1066.99 1345.95 672.98 o
-2 15 1 9629.53 9510.16 648.32 o
0 15 1 387.34 1511.30 603.53 o
6 15 1 145.62 1347.60 674.63 o
10 15 1 245.27 1581.56 559.46 o
12 15 1 4351.42 4564.50 613.83 o
14 15 1 18.07 1900.27 672.87 o
-15 16 1 622.93 1539.41 1026.82 o
-13 16 1 763.41 1438.55 959.03 o
-9 16 1 2703.78 1624.56 575.24 o
-3 16 1 995.54 1018.56 679.59 o
-1 16 1 3161.36 4346.22 469.43 o
1 16 1 1955.71 2577.23 1002.02 o
3 16 1 9575.75 7540.82 720.81 o
7 16 1 6.62 1509.64 533.15 o
13 16 1 308.91 1918.06 959.03 o
15 16 1 233.27 1539.41 1026.82 o
-12 17 1 392.03 2425.69 970.61 o
-8 17 1 556.49 1256.66 838.33 o
-4 17 1 265.15 1134.30 754.00 o
-2 17 1 1047.70 1101.23 734.15 o
2 17 1 1446.13 1825.47 730.85 o
6 17 1 3008.71 1582.39 558.88 o
10 17 1 1150.48 1805.62 904.47 o
12 17 1 1803.73 1935.82 684.56 o
14 17 1 767.29 2327.28 730.74 o
-13 18 1 92.23 3123.46 1041.71 o
-5 18 1 5997.57 6030.82 1660.12 o
-3 18 1 208.32 1207.06 803.60 o
-1 18 1 4861.66 5140.73 559.46 o
1 18 1 234.94 1584.05 792.03 o
5 18 1 711.50 1661.77 831.71 o
7 18 1 3625.56 4846.69 617.92 o
9 18 1 1173.31 2319.86 927.61 o
11 18 1 2429.26 3444.22 695.08 o
-12 19 1 215.31 1585.71 1058.24 o
-10 19 1 132.06 2514.14 711.45 o
-8 19 1 166.76 1918.06 959.03 o
-6 19 1 324.86 1367.45 911.08 o
-2 19 1 2511.73 1937.48 609.15 o
4 19 1 63.82 1324.45 882.97 o
8 19 1 325.58 1918.06 959.03 o
10 19 1 1987.68 2015.62 1008.64 o
12 19 1 115.53 2630.72 1053.28 o
-9 20 1 2690.25 3879.65 727.82 o
-7 20 1 360.64 3467.39 990.45 o
-5 20 1 405.57 1431.93 955.72 o
-3 20 1 44.62 3268.97 932.57 o
-6 21 1 817.72 2566.23 1025.17 o
0 21 1 493.42 1466.66 977.22 o
2 21 1 1870.69 3452.51 985.49 o
6 21 1 1835.63 3065.59 1021.86 o
-5 22 1 1677.43 1587.36 1058.24 o
-3 22 1 19.08 1562.56 1043.36 o
-1 22 1 1278.28 1550.98 1031.79 o
5 22 1 111.82 1592.32 1061.55 o
0 0 2 2320.10 681.24 193.46 o
1 1 2 13546.28 6703.37 544.00 o
0 2 2 21393.48 11309.14 273.65 o
2 2 2 285019.97 255638.98 19051.64 o
-1 3 2 458318.22 478276.25 22947.30 o
1 3 2 183001.36 243954.64 22585.18 o
3 3 2 30212.23 24510.19 1150.01 o
-2 4 2 8566.08 2280.92 209.87 o
0 4 2 3348.17 1294.69 1078.08 o
2 4 2 18702.41 42280.61 2560.45 o
4 4 2 43292.80 29187.45 1938.73 o
-3 5 2 337586.44 390168.59 12449.22 o
-1 5 2 18973.44 13410.86 632.46 o
1 5 2 227.12 1477.30 295.15 o
3 5 2 145412.22 132104.66 8111.25 o
5 5 2 71323.41 66287.98 2626.59 o
-4 6 2 76911.91 63545.93 1424.49 o
-2 6 2 69.24 1472.27 250.59 o
0 6 2 330791.78 318730.75 2172.74 o
2 6 2 12659.61 8042.16 651.48 o
4 6 2 134580.94 109905.14 4864.60 o
6 6 2 45376.39 63883.27 1150.01 o
-5 7 2 55422.60 46565.26 2128.06 o
-3 7 2 53091.46 46841.39 616.09 o
-1 7 2 128643.85 116214.76 1893.26 o
1 7 2 32.96 1827.89 256.54 o
3 7 2 4563.02 8544.02 326.20 o
5 7 2 15943.18 19279.88 543.18 o
7 7 2 22616.57 30858.78 589.76 o
-6 8 2 25079.50 21800.73 518.54 o
-4 8 2 58150.71 62227.77 950.76 o
-2 8 2 2928.12 1991.53 299.07 o
0 8 2 4070.12 1989.35 278.15 o
2 8 2 37251.93 57839.68 3178.03 o
4 8 2 58513.00 48322.08 1954.44 o
6 8 2 7164.18 5422.41 690.34 o
8 8 2 80575.65 84131.74 996.16 o
-7 9 2 43606.19 42222.00 1039.23 o
-5 9 2 23924.43 27730.11 1688.23 o
-3 9 2 1750.65 1537.85 353.27 o
-1 9 2 67888.86 74645.39 861.12 o
1 9 2 39152.75 34178.18 1519.57 o
3 9 2 1447.13 1633.24 344.57 o
5 9 2 156399.75 155501.69 5510.30 o
7 9 2 484.45 843.29 421.64 o
-8 10 2 3497.91 4710.69 868.09 o
-6 10 2 13733.41 14357.35 501.00 o
-4 10 2 14.14 1752.71 1559.25 o
-2 10 2 230.47 1085.82 633.29 o
0 10 2 56697.78 54956.29 788.72 o
2 10 2 74042.59 71617.74 2836.58 o
4 10 2 2968.94 2328.56 375.79 o
6 10 2 5968.40 4308.10 406.88 o
8 10 2 14141.44 16567.41 1867.63 o
10 10 2 3118.13 3725.78 1271.54 o
-9 11 2 25308.67 24360.99 802.07 o
-7 11 2 5063.62 4338.49 873.88 o
-5 11 2 13698.18 12979.04 643.65 o
-3 11 2 181864.44 190263.16 1659.21 o
-1 11 2 8017.48 7761.68 396.37 o
1 11 2 64267.25 66464.41 1694.84 o
3 11 2 67602.86 75488.09 2967.21 o
5 11 2 1433.03 1137.61 454.71 o
7 11 2 49269.21 43538.66 1068.07 o
9 11 2 25387.01 29047.03 2025.54 o
11 11 2 192.32 1610.09 455.40 o
-10 12 2 314.45 973.91 648.17 o
-8 12 2 8941.82 7105.37 1746.92 o
-6 12 2 36592.71 35815.40 1004.25 o
-4 12 2 19052.40 20833.06 754.83 o
-2 12 2 32318.34 35558.60 994.58 o
0 12 2 6397.98 6794.82 478.79 o
2 12 2 80.89 917.69 459.67 o
4 12 2 2340.29 2277.21 724.23 o
6 12 2 30983.25 33581.64 2755.56 o
8 12 2 294.35 1734.52 578.73 o
10 12 2 53775.41 54750.31 1603.07 o
12 12 2 6384.98 4504.76 731.67 o
-11 13 2 13897.79 11946.08 779.86 o
-7 13 2 33215.02 39307.22 1056.37 o
-5 13 2 14192.61 12537.32 584.02 o
-3 13 2 1060.31 1337.33 517.55 o
-1 13 2 14514.66 16436.33 1863.50 o
1 13 2 745.18 1006.16 355.44 o
3 13 2 3139.58 3372.75 649.83 o
5 13 2 34444.92 37056.88 1250.87 o
7 13 2 2585.96 2547.77 422.08 o
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