#------------------------------------------------------------------------------
#$Date: 2017-01-24 03:57:09 +0200 (Tue, 24 Jan 2017) $
#$Revision: 190861 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020711.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_2020711
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.3964
_cell_length_b                   9.3964
_cell_length_c                   9.3964
_exptl_crystal_F_000             672.00
_reflns_d_resolution_high        0.4480
_cod_data_source_file            bp5091Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' S225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            337.03
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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'
'-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
1 1 1 84040.88 83635.13 2287.66 o
0 2 2 72935.98 70452.59 621.73 o
2 2 2 14931.39 14682.75 106.90 o
1 1 3 35082.98 35248.68 153.38 o
1 3 3 26787.57 26173.27 109.38 o
3 3 3 27372.01 28272.54 194.66 o
0 0 4 113591.90 111592.02 2000.06 o
0 2 4 41805.25 41843.91 190.70 o
2 2 4 50449.35 50721.96 210.25 o
0 4 4 50786.70 50881.71 306.09 o
2 4 4 31681.70 31877.90 133.51 o
4 4 4 32721.93 32593.54 203.42 o
1 1 5 51104.82 51099.11 214.93 o
1 3 5 31008.96 31303.20 92.31 o
3 3 5 26835.95 26783.01 114.72 o
1 5 5 25987.84 25971.46 88.61 o
3 5 5 18584.91 18713.84 64.67 o
5 5 5 12747.62 12845.22 81.49 o
0 0 6 40675.87 40800.48 385.49 o
0 2 6 34017.95 34872.58 144.60 o
2 2 6 19493.67 19678.42 80.87 o
0 4 6 20529.91 20709.52 73.92 o
2 4 6 23871.37 23734.21 61.68 o
4 4 6 14045.24 14103.17 47.48 o
0 6 6 18554.81 18274.52 89.31 o
2 6 6 12567.85 12553.54 43.47 o
4 6 6 12151.31 12069.47 42.61 o
6 6 6 7594.35 7544.66 55.88 o
1 1 7 16208.20 16249.84 63.63 o
1 3 7 12747.10 12795.97 31.52 o
3 3 7 12438.34 12444.53 41.91 o
1 5 7 13010.83 12967.74 32.49 o
3 5 7 11032.71 11006.03 28.78 o
5 5 7 8639.95 8676.71 36.51 o
1 7 7 7561.21 7523.27 30.38 o
3 7 7 6872.73 6876.36 26.58 o
5 7 7 5964.66 5901.63 24.59 o
7 7 7 4060.10 3965.37 32.52 o
0 0 8 20554.65 20923.42 153.78 o
0 2 8 12291.96 12261.75 45.04 o
2 2 8 14261.65 14370.40 52.28 o
0 4 8 14238.06 14294.55 52.60 o
2 4 8 10988.91 10999.49 28.65 o
4 4 8 11451.44 11304.51 45.19 o
0 6 8 8192.42 8194.74 35.17 o
2 6 8 9254.48 9148.39 26.24 o
4 6 8 6434.46 6338.56 18.36 o
6 6 8 5639.80 5557.09 24.20 o
0 8 8 5642.80 5567.20 32.13 o
2 8 8 4546.77 4530.88 19.03 o
4 8 8 4794.36 4701.60 21.44 o
6 8 8 2998.37 2897.70 13.27 o
8 8 8 2070.49 2022.71 17.07 o
1 1 9 13664.63 13544.27 52.80 o
1 3 9 10737.69 10747.67 30.54 o
3 3 9 9799.24 9807.16 39.76 o
1 5 9 8596.27 8595.24 25.54 o
3 5 9 7253.18 7157.14 20.94 o
5 5 9 5190.49 5122.44 21.44 o
1 7 9 5005.20 4938.46 15.56 o
3 7 9 4436.11 4409.45 14.36 o
5 7 9 3569.75 3496.80 11.31 o
7 7 9 2352.78 2291.95 11.01 o
1 9 9 3279.36 3278.10 14.69 o
3 9 9 2926.54 2879.48 13.97 o
5 9 9 2209.76 2157.47 10.93 o
7 9 9 1491.34 1452.57 10.09 o
9 9 9 968.67 918.36 16.07 o
0 0 10 11767.86 11706.84 91.44 o
0 2 10 11032.23 11216.70 45.80 o
2 2 10 8354.06 8369.07 36.83 o
0 4 10 7219.91 7278.44 32.92 o
2 4 10 7980.22 8006.46 24.58 o
4 4 10 5182.17 5127.10 22.20 o
0 6 10 5886.29 5810.35 25.96 o
2 6 10 4581.45 4528.56 13.92 o
4 6 10 4114.06 4053.96 13.09 o
6 6 10 2642.08 2594.58 12.26 o
0 8 10 3160.55 3117.57 14.60 o
2 8 10 3390.66 3348.53 11.61 o
4 8 10 2463.43 2421.68 8.28 o
6 8 10 2000.72 1938.16 7.31 o
8 8 10 1181.79 1147.68 6.68 o
0 10 10 2132.86 2116.49 13.62 o
2 10 10 1772.59 1745.19 9.62 o
4 10 10 1560.51 1524.29 8.73 o
6 10 10 1029.09 982.63 6.27 o
8 10 10 788.69 748.89 5.71 o
10 10 10 435.68 416.04 8.22 o
1 1 11 5733.83 5753.63 26.23 o
1 3 11 4687.46 4733.74 14.79 o
3 3 11 4340.45 4345.87 19.78 o
1 5 11 3916.89 3940.14 13.16 o
3 5 11 3330.02 3344.86 11.04 o
5 5 11 2540.24 2563.85 12.17 o
1 7 11 2716.77 2688.51 9.81 o
3 7 11 2411.57 2413.90 8.45 o
5 7 11 1926.50 1914.50 7.15 o
7 7 11 1419.94 1382.26 7.81 o
1 9 11 1755.35 1738.11 6.28 o
3 9 11 1542.92 1514.81 5.86 o
5 9 11 1211.21 1172.69 4.81 o
7 9 11 859.92 828.11 4.21 o
9 9 11 566.05 538.35 4.96 o
1 11 11 935.35 924.96 5.91 o
3 11 11 827.17 792.50 5.65 o
5 11 11 641.93 619.50 4.86 o
7 11 11 496.53 468.38 4.53 o
9 11 11 312.06 290.16 4.45 o
11 11 11 175.60 163.53 7.05 o
0 0 12 4098.80 4134.28 41.11 o
0 2 12 3054.61 3102.02 15.36 o
2 2 12 3474.75 3573.70 16.47 o
0 4 12 3171.71 3270.89 15.54 o
2 4 12 2731.78 2767.55 9.81 o
4 4 12 2663.44 2691.99 14.50 o
0 6 12 2224.25 2243.37 11.43 o
2 6 12 2404.25 2416.19 8.96 o
4 6 12 1790.29 1807.76 6.46 o
6 6 12 1580.25 1573.35 8.81 o
0 8 12 1644.54 1614.94 8.12 o
2 8 12 1425.54 1420.32 5.45 o
4 8 12 1381.51 1350.22 5.47 o
6 8 12 957.87 935.94 4.28 o
8 8 12 680.28 644.68 5.90 o
0 10 12 898.85 885.76 5.38 o
2 10 12 938.44 909.52 4.25 o
4 10 12 717.45 700.86 3.71 o
6 10 12 592.18 565.07 3.35 o
8 10 12 383.36 359.07 2.98 o
10 10 12 240.74 225.94 4.14 o
0 12 12 521.41 508.47 7.15 o
2 12 12 471.56 462.54 4.35 o
4 12 12 432.05 407.03 4.50 o
6 12 12 316.48 305.14 4.13 o
8 12 12 228.35 210.22 3.97 o
10 12 12 128.51 113.34 3.51 o
12 12 12 78.69 67.40 6.66 o
1 1 13 2601.65 2685.72 14.14 o
1 3 13 2303.13 2356.31 8.44 o
3 3 13 2205.54 2263.86 12.48 o
1 5 13 1941.12 1983.96 7.33 o
3 5 13 1757.47 1784.76 7.10 o
5 5 13 1362.37 1398.88 8.09 o
1 7 13 1308.72 1329.83 5.37 o
3 7 13 1196.39 1212.85 4.97 o
5 7 13 992.95 989.87 4.61 o
7 7 13 683.98 668.30 5.37 o
1 9 13 824.35 827.24 4.15 o
3 9 13 760.82 759.87 4.06 o
5 9 13 602.37 594.72 3.75 o
7 9 13 426.44 409.12 3.16 o
9 9 13 271.73 252.43 4.23 o
1 11 13 489.81 480.67 3.16 o
3 11 13 442.43 422.22 3.11 o
5 11 13 357.05 338.34 2.89 o
7 11 13 258.51 247.11 2.89 o
9 11 13 167.49 156.51 2.61 o
11 11 13 97.44 85.55 3.89 o
1 13 13 250.53 246.56 4.12 o
3 13 13 233.80 224.15 5.16 o
5 13 13 187.68 180.26 3.67 o
7 13 13 136.60 132.33 3.50 o
9 13 13 86.21 80.38 3.88 o
0 0 14 2371.52 2434.76 43.62 o
0 2 14 2287.84 2388.48 12.84 o
2 2 14 1925.77 1998.39 11.13 o
0 4 14 1682.79 1725.51 9.75 o
2 4 14 1768.26 1820.77 7.53 o
4 4 14 1299.45 1307.84 8.38 o
0 6 14 1326.20 1365.60 9.41 o
2 6 14 1126.04 1150.31 4.94 o
4 6 14 1000.85 1005.02 4.71 o
6 6 14 685.82 674.72 5.51 o
0 8 14 751.64 765.24 5.53 o
2 8 14 770.34 780.08 3.92 o
4 8 14 607.95 602.81 3.81 o
6 8 14 479.47 463.82 4.01 o
8 8 14 291.87 274.32 4.46 o
0 10 14 508.73 498.46 4.40 o
2 10 14 448.75 448.63 3.21 o
4 10 14 395.78 380.43 3.21 o
6 10 14 277.45 259.90 3.00 o
8 10 14 200.25 191.52 2.69 o
10 10 14 121.08 111.10 3.52 o
0 12 14 250.93 248.72 4.10 o
2 12 14 253.24 246.78 2.98 o
4 12 14 204.85 196.08 2.79 o
6 12 14 163.57 151.05 2.56 o
8 12 14 107.22 97.00 2.42 o
10 12 14 69.40 66.83 5.37 o
0 14 14 127.36 124.18 6.36 o
2 14 14 116.80 113.97 3.58 o
4 14 14 103.17 94.63 4.34 o
6 14 14 75.70 72.19 5.12 o
1 1 15 1439.44 1506.30 9.69 o
1 3 15 1182.12 1253.97 5.73 o
3 3 15 1040.88 1080.11 7.27 o
1 5 15 939.34 969.10 4.74 o
3 5 15 792.34 816.23 4.40 o
5 5 15 612.34 611.81 5.61 o
1 7 15 630.99 644.17 3.81 o
3 7 15 548.06 567.65 3.31 o
5 7 15 438.96 447.15 3.65 o
7 7 15 313.01 314.38 4.54 o
1 9 15 413.46 415.78 3.05 o
3 9 15 359.76 364.13 3.06 o
5 9 15 288.23 283.72 2.97 o
7 9 15 201.55 192.19 2.82 o
9 9 15 138.02 135.93 3.73 o
1 11 15 238.48 237.87 2.95 o
3 11 15 209.61 204.49 2.93 o
5 11 15 165.80 161.45 2.69 o
7 11 15 124.01 118.26 2.43 o
9 11 15 81.28 71.73 3.16 o
1 13 15 118.44 115.93 2.52 o
3 13 15 105.99 104.40 2.56 o
5 13 15 86.66 83.80 3.72 o
0 0 16 828.77 862.45 13.62 o
0 2 16 667.98 726.29 5.84 o
2 2 16 672.34 733.33 7.30 o
0 4 16 622.73 662.09 6.48 o
2 4 16 544.21 581.79 3.69 o
4 4 16 495.52 520.31 6.31 o
0 6 16 466.19 473.89 4.84 o
2 6 16 457.11 474.56 3.50 o
4 6 16 361.58 375.01 3.07 o
6 6 16 306.53 317.08 4.59 o
0 8 16 340.97 342.74 4.17 o
2 8 16 299.11 303.08 2.96 o
4 8 16 273.56 277.66 3.07 o
6 8 16 202.14 198.28 2.81 o
8 8 16 144.04 144.47 3.61 o
0 10 16 205.91 199.95 3.74 o
2 10 16 199.90 200.71 2.90 o
4 10 16 161.04 163.11 2.77 o
6 10 16 130.39 124.64 2.46 o
8 10 16 89.04 87.49 3.18 o
0 12 16 113.06 109.22 3.90 o
2 12 16 102.66 105.12 2.61 o
4 12 16 91.07 90.98 3.45 o
6 12 16 69.55 60.31 4.10 o
1 1 17 392.15 432.20 4.72 o
1 3 17 355.41 396.21 3.28 o
3 3 17 337.48 370.36 4.65 o
1 5 17 318.39 341.53 3.18 o
3 5 17 289.45 306.61 2.93 o
5 5 17 242.22 249.59 4.07 o
1 7 17 237.26 252.67 2.96 o
3 7 17 214.83 231.67 2.74 o
5 7 17 185.40 190.00 2.74 o
7 7 17 134.32 137.92 3.59 o
1 9 17 159.69 160.83 2.58 o
3 9 17 145.48 149.67 2.75 o
5 9 17 120.63 124.54 2.60 o
7 9 17 88.56 86.62 2.96 o
1 11 17 94.21 94.46 3.23 o
3 11 17 84.60 84.82 3.35 o
5 11 17 70.72 73.14 4.31 o
0 0 18 314.32 339.93 9.09 o
0 2 18 305.11 354.07 4.39 o
2 2 18 278.52 310.69 4.48 o
0 4 18 252.89 277.04 4.33 o
2 4 18 257.45 280.74 3.05 o
4 4 18 211.69 236.56 4.56 o
0 6 18 202.16 223.51 4.07 o
2 6 18 183.69 199.49 2.75 o
4 6 18 164.88 174.76 2.51 o
6 6 18 121.96 121.46 3.47 o
0 8 18 129.30 136.55 3.64 o
2 8 18 128.30 134.96 2.67 o
4 8 18 109.07 111.94 2.61 o
6 8 18 85.45 80.19 3.17 o
0 10 18 84.00 87.84 5.23 o
2 10 18 77.64 76.66 3.65 o
4 10 18 69.05 75.71 6.76 o
1 1 19 231.63 257.80 4.02 o
1 3 19 201.08 221.52 2.82 o
3 3 19 181.62 193.33 3.86 o
1 5 19 154.54 169.68 2.71 o
3 5 19 136.54 146.49 2.49 o
5 5 19 104.84 112.96 4.43 o
1 7 19 104.16 118.67 2.78 o
3 7 19 93.68 93.78 3.09 o
5 7 19 74.06 77.01 3.57 o
0 0 20 134.68 163.02 6.82 o
0 2 20 119.75 137.91 3.61 o
2 2 20 116.47 136.43 3.70 o
0 4 20 100.99 116.62 4.20 o
2 4 20 93.73 109.07 2.85 o
4 4 20 79.08 87.33 4.08 o
0 6 20 73.52 83.47 4.82 o
2 6 20 70.88 79.99 4.12 o