#------------------------------------------------------------------------------
#$Date: 2019-11-22 08:25:09 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231196 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108542.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_2108542
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.3310
_cell_length_b                   9.3310
_cell_length_c                   9.3310
_exptl_crystal_F_000             672.00
_reflns_d_resolution_high        0.5216
_cod_data_source_file            wf5152Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' z225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            324.49
_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 88988.12 92182.91 1940.82 o
0 0 2 83298.62 82680.02 4353.95 o
0 2 2 74539.84 73909.01 593.52 o
2 2 2 15409.59 14949.75 109.06 o
1 1 3 34386.72 34397.71 164.90 o
1 3 3 24439.61 23782.40 94.34 o
3 3 3 24056.79 24421.64 145.56 o
0 0 4 105291.88 104106.90 901.90 o
0 2 4 38681.42 38531.79 167.74 o
2 2 4 46287.86 47050.10 187.98 o
0 4 4 44693.69 44357.71 216.94 o
2 4 4 27627.46 27572.35 88.63 o
4 4 4 28060.77 27909.71 144.89 o
1 1 5 48202.02 48197.25 183.95 o
1 3 5 28404.06 28324.25 67.91 o
3 3 5 23750.62 23607.86 78.09 o
1 5 5 22413.43 22209.69 72.89 o
3 5 5 15904.77 15832.64 49.86 o
5 5 5 10066.87 10055.27 56.31 o
0 0 6 38542.60 39230.66 321.78 o
0 2 6 32536.59 33405.60 110.64 o
2 2 6 18513.70 18717.04 63.10 o
0 4 6 17815.48 17941.65 58.86 o
2 4 6 20720.11 20622.66 46.14 o
4 4 6 11431.78 11428.19 38.09 o
0 6 6 15506.11 15377.03 75.76 o
2 6 6 10448.52 10442.35 37.48 o
4 6 6 9392.38 9410.80 31.04 o
6 6 6 5469.73 5478.65 38.10 o
1 1 7 14540.04 14726.82 45.78 o
1 3 7 10888.53 10947.34 25.86 o
3 3 7 10208.52 10264.09 36.54 o
1 5 7 10476.74 10436.01 25.42 o
3 5 7 8604.50 8584.61 21.46 o
5 5 7 6334.63 6405.17 22.72 o
1 7 7 5811.25 5780.73 23.26 o
3 7 7 5089.98 5063.23 20.66 o
5 7 7 4104.31 4132.77 18.07 o
7 7 7 2700.56 2727.22 22.34 o
0 0 8 16065.84 16263.80 102.28 o
0 2 8 9466.16 9646.29 31.85 o
2 2 8 11133.91 11245.94 37.78 o
0 4 8 10668.65 10697.89 35.98 o
2 4 8 8135.21 8156.35 22.07 o
4 4 8 8331.00 8376.93 31.60 o
0 6 8 5987.36 6036.85 24.04 o
2 6 8 6800.09 6793.54 19.74 o
4 6 8 4452.80 4462.51 13.55 o
6 6 8 3754.58 3785.60 17.29 o
0 8 8 3710.89 3681.57 27.70 o
2 8 8 2965.37 2967.34 15.27 o
4 8 8 3028.10 3021.16 15.23 o
6 8 8 1812.17 1803.94 10.81 o
8 8 8 1136.58 1143.81 16.11 o
1 1 9 9937.13 9834.81 34.55 o
1 3 9 7750.95 7726.24 19.54 o
3 3 9 7014.20 6995.38 27.24 o
1 5 9 5973.36 5968.04 17.04 o
3 5 9 5030.41 5019.04 15.52 o
5 5 9 3392.86 3381.76 15.52 o
1 7 9 3254.89 3251.47 11.37 o
3 7 9 2829.34 2855.18 10.42 o
5 7 9 2170.47 2187.87 8.59 o
7 7 9 1331.83 1349.82 9.92 o
1 9 9 1893.42 1897.43 13.09 o
3 9 9 1685.93 1675.44 10.70 o
5 9 9 1202.34 1196.22 9.57 o
7 9 9 753.73 760.58 8.75 o
9 9 9 431.97 462.08 14.51 o
0 0 10 8740.56 8729.37 68.34 o
0 2 10 8290.13 8356.17 31.81 o
2 2 10 6186.31 6156.12 24.85 o
0 4 10 5105.83 5115.86 20.22 o
2 4 10 5663.84 5647.33 16.84 o
4 4 10 3518.68 3504.97 17.45 o
0 6 10 3872.17 3868.15 18.50 o
2 6 10 2991.76 2989.46 10.89 o
4 6 10 2569.68 2558.05 9.74 o
6 6 10 1510.18 1521.04 10.58 o
0 8 10 1861.92 1860.03 16.73 o
2 8 10 2004.22 1975.92 9.48 o
4 8 10 1390.23 1384.74 7.75 o
6 8 10 1058.88 1065.82 7.44 o
8 8 10 566.55 608.06 8.32 o
0 10 10 1144.01 1114.84 14.58 o
2 10 10 945.67 945.36 9.22 o
4 10 10 801.73 798.25 8.66 o
6 10 10 483.04 500.51 7.78 o
8 10 10 338.14 363.29 8.37 o
10 10 10 170.58 208.31 22.74 o
1 1 11 4257.36 4273.32 19.30 o
1 3 11 3350.78 3347.02 11.80 o
3 3 11 2982.89 2972.06 15.49 o
1 5 11 2563.06 2561.94 9.55 o
3 5 11 2115.51 2104.59 9.09 o
5 5 11 1490.30 1494.95 11.94 o
1 7 11 1627.17 1617.18 8.12 o
3 7 11 1401.16 1383.33 7.96 o
5 7 11 1031.35 1043.71 6.58 o
7 7 11 719.29 744.36 8.59 o
1 9 11 941.97 941.95 6.93 o
3 9 11 805.80 801.07 6.10 o
5 9 11 598.28 599.50 5.68 o
7 9 11 384.74 404.11 5.39 o
9 9 11 234.16 252.05 15.81 o
1 11 11 429.93 420.62 7.21 o
3 11 11 371.07 367.77 6.88 o
5 11 11 265.25 283.32 7.06 o
7 11 11 193.64 223.64 18.09 o
0 0 12 2685.10 2692.20 29.89 o
0 2 12 1966.48 1939.53 11.91 o
2 2 12 2209.15 2241.41 13.69 o
0 4 12 1940.30 1919.42 12.09 o
2 4 12 1636.93 1610.10 8.20 o
4 4 12 1536.52 1491.55 11.90 o
0 6 12 1275.80 1278.34 12.52 o
2 6 12 1368.65 1364.56 7.80 o
4 6 12 961.07 955.34 6.46 o
6 6 12 799.33 822.48 8.66 o
0 8 12 873.64 866.86 9.55 o
2 8 12 746.85 733.44 6.16 o
4 8 12 690.45 689.26 5.79 o
6 8 12 452.46 453.58 5.28 o
8 8 12 294.72 306.15 8.24 o
0 10 12 411.42 404.91 6.83 o
2 10 12 424.34 422.36 5.00 o
4 10 12 311.05 305.77 4.72 o
6 10 12 238.40 251.12 7.94 o
8 10 12 143.41 161.77 8.50 o
0 12 12 206.24 199.92 12.33 o
2 12 12 184.08 173.63 7.73 o
4 12 12 160.27 155.27 7.89 o
1 1 13 1376.13 1355.91 10.63 o
1 3 13 1207.29 1177.95 7.35 o
3 3 13 1143.72 1138.41 11.13 o
1 5 13 989.67 973.81 7.33 o
3 5 13 889.81 905.09 7.38 o
5 5 13 655.58 654.92 8.30 o
1 7 13 642.08 638.29 6.24 o
3 7 13 572.63 577.71 6.07 o
5 7 13 457.32 459.50 5.38 o
7 7 13 296.14 296.10 6.89 o
1 9 13 359.17 371.83 5.48 o
3 9 13 328.45 342.34 5.16 o
5 9 13 245.46 253.39 7.01 o
7 9 13 164.91 175.38 6.85 o
1 11 13 189.57 182.82 5.58 o
3 11 13 165.87 162.31 6.16 o
5 11 13 128.56 140.29 6.13 o
0 0 14 1173.39 1172.02 18.80 o
0 2 14 1143.34 1156.76 10.84 o
2 2 14 954.93 946.47 12.97 o
0 4 14 813.93 814.33 10.37 o
2 4 14 860.59 839.20 7.53 o
4 4 14 615.82 604.29 9.27 o
0 6 14 612.60 615.42 8.90 o
2 6 14 519.91 519.11 5.78 o
4 6 14 446.37 438.52 5.22 o
6 6 14 288.15 292.00 6.38 o
0 8 14 316.46 312.12 8.03 o
2 8 14 323.87 331.63 6.34 o
4 8 14 247.87 238.51 7.09 o
6 8 14 183.95 190.00 6.80 o
0 10 14 190.95 194.13 11.57 o
2 10 14 168.84 181.51 8.44 o
4 10 14 143.10 156.49 7.89 o
1 1 15 738.08 710.69 7.92 o
1 3 15 589.20 598.02 6.16 o
3 3 15 505.26 502.95 9.24 o
1 5 15 433.84 439.09 5.97 o
3 5 15 356.88 347.24 5.87 o
5 5 15 257.11 250.80 14.71 o
1 7 15 263.35 276.00 7.66 o
3 7 15 224.26 221.36 9.23 o
5 7 15 165.72 173.68 6.81 o
1 9 15 153.31 135.69 12.59 o
3 9 15 130.08 121.79 6.72 o
0 0 16 416.50 381.23 14.83 o
0 2 16 332.04 321.80 7.96 o
2 2 16 323.56 308.09 7.08 o
0 4 16 284.41 277.48 9.56 o
2 4 16 244.96 237.09 8.83 o
4 4 16 207.67 186.59 12.39 o
0 6 16 194.44 192.73 12.21 o
2 6 16 186.26 191.75 8.85 o
4 6 16 139.03 127.67 8.63 o
0 8 16 125.42 124.61 15.88 o
1 1 17 155.12 145.20 7.29 o
1 3 17 134.91 132.43 6.56 o
3 3 17 122.68 113.67 10.34 o
1 5 17 115.68 107.58 6.83 o