#------------------------------------------------------------------------------
#$Date: 2017-01-24 03:57:09 +0200 (Tue, 24 Jan 2017) $
#$Revision: 190861 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020712.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_2020712
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.2327
_cell_length_b                   9.2327
_cell_length_c                   9.2327
_exptl_crystal_F_000             464.00
_reflns_d_resolution_high        0.5202
_cod_data_source_file            bp5091IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' x225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            173.40
_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 11498.22 12273.75 170.75 o
0 0 2 11114.15 11367.65 91.68 o
0 2 2 9914.43 9183.61 42.22 o
2 2 2 2737.82 3278.60 18.80 o
1 1 3 387.65 376.19 1.14 o
1 3 3 5.71 2.63 0.11 o
3 3 3 37.70 42.79 0.43 o
0 0 4 30068.36 29298.14 210.77 o
0 2 4 2518.10 2474.19 5.54 o
2 2 4 4348.40 4327.96 10.30 o
0 4 4 8423.42 8299.50 25.67 o
2 4 4 1888.57 1853.87 4.14 o
4 4 4 4735.40 4625.77 17.07 o
1 1 5 7010.54 6862.29 15.27 o
1 3 5 2233.58 2255.07 3.56 o
3 3 5 1695.32 1688.08 3.80 o
1 5 5 2677.29 2674.16 5.89 o
3 5 5 1451.62 1433.52 3.32 o
5 5 5 770.34 800.51 3.77 o
0 0 6 5635.11 5633.15 24.27 o
0 2 6 4213.97 4376.22 9.44 o
2 2 6 461.40 467.82 1.24 o
0 4 6 1248.54 1286.35 3.03 o
2 4 6 2241.32 2197.31 3.47 o
4 4 6 651.13 634.20 1.75 o
0 6 6 1792.37 1758.30 5.84 o
2 6 6 506.25 496.80 1.47 o
4 6 6 841.68 837.45 2.37 o
6 6 6 245.70 248.06 1.76 o
1 1 7 331.24 326.92 0.95 o
1 3 7 84.76 94.19 0.32 o
3 3 7 133.83 132.89 0.57 o
1 5 7 515.57 518.82 1.07 o
3 5 7 376.43 388.48 0.88 o
5 5 7 340.32 349.20 1.24 o
1 7 7 195.71 192.55 0.88 o
3 7 7 201.52 199.18 0.95 o
5 7 7 223.68 229.46 1.08 o
7 7 7 234.86 231.02 2.14 o
0 0 8 1672.44 1731.07 8.19 o
0 2 8 168.02 181.02 0.70 o
2 2 8 475.10 491.33 1.44 o
0 4 8 903.89 923.51 2.45 o
2 4 8 292.53 296.20 0.75 o
4 4 8 845.94 838.18 2.36 o
0 6 8 303.32 304.34 1.15 o
2 6 8 632.83 616.36 1.39 o
4 6 8 250.17 243.73 0.78 o
6 6 8 414.56 403.31 1.68 o
0 8 8 293.17 287.09 1.85 o
2 8 8 129.25 127.77 0.83 o
4 8 8 312.41 302.72 1.39 o
6 8 8 151.13 143.83 1.03 o
8 8 8 145.91 138.97 2.05 o
1 1 9 871.42 857.30 2.40 o
1 3 9 522.42 524.63 1.18 o
3 3 9 506.87 509.30 1.70 o
1 5 9 586.22 596.00 1.33 o
3 5 9 496.01 483.81 1.22 o
5 5 9 305.63 307.14 1.40 o
1 7 9 219.18 219.60 0.77 o
3 7 9 193.95 195.85 0.75 o
5 7 9 193.95 194.48 0.82 o
7 7 9 117.69 118.93 1.01 o
1 9 9 166.71 173.55 1.11 o
3 9 9 169.06 170.13 1.07 o
5 9 9 120.90 117.92 1.01 o
7 9 9 82.49 83.20 0.99 o
9 9 9 43.66 45.56 2.60 o
0 0 10 1308.74 1262.63 7.05 o
0 2 10 1245.54 1245.01 3.48 o
2 2 10 529.18 518.23 1.78 o
0 4 10 540.50 534.53 1.85 o
2 4 10 805.63 794.34 1.82 o
4 4 10 353.83 335.27 1.40 o
0 6 10 538.08 529.75 1.98 o
2 6 10 265.52 259.14 0.90 o
4 6 10 317.17 310.34 1.07 o
6 6 10 116.51 114.65 0.93 o
0 8 10 143.95 144.40 1.01 o
2 8 10 237.30 236.39 0.95 o
4 8 10 117.77 114.84 0.68 o
6 8 10 138.63 131.16 0.79 o
8 8 10 53.89 52.34 1.19 o
0 10 10 194.92 190.53 1.91 o
2 10 10 119.66 120.24 1.04 o
4 10 10 132.19 126.13 1.19 o
6 10 10 56.10 54.78 1.44 o
8 10 10 54.58 50.81 1.50 o
10 10 10 29.12 28.39 2.26 o
1 1 11 355.95 336.53 1.42 o
1 3 11 204.10 203.48 0.74 o
3 3 11 192.57 186.20 1.02 o
1 5 11 216.94 213.10 0.81 o
3 5 11 157.99 154.81 0.73 o
5 5 11 113.91 115.29 0.96 o
1 7 11 116.26 113.80 0.66 o
3 7 11 103.95 104.07 0.65 o
5 7 11 78.44 82.18 0.62 o
7 7 11 77.58 80.28 0.96 o
1 9 11 108.00 108.22 0.73 o
3 9 11 89.82 89.67 0.67 o
5 9 11 76.55 76.31 0.88 o
7 9 11 46.67 46.69 0.99 o
9 9 11 38.99 42.29 1.44 o
1 11 11 59.03 58.86 1.48 o
3 11 11 51.63 51.98 1.43 o
5 11 11 34.72 36.76 1.30 o
7 11 11 31.67 35.18 1.35 o
0 0 12 227.38 227.80 2.32 o
0 2 12 53.73 52.45 0.64 o
2 2 12 110.38 115.97 0.87 o
0 4 12 142.06 146.95 0.97 o
2 4 12 67.91 68.35 0.49 o
4 4 12 136.63 138.57 1.05 o
0 6 12 77.41 75.09 0.81 o
2 6 12 128.62 128.91 0.73 o
4 6 12 61.25 63.13 0.59 o
6 6 12 95.09 96.93 1.00 o
0 8 12 95.47 91.91 0.98 o
2 8 12 57.20 57.88 0.60 o
4 8 12 88.48 87.43 0.80 o
6 8 12 53.21 54.30 0.97 o
8 8 12 53.15 51.21 1.57 o
0 10 12 48.82 47.21 1.32 o
2 10 12 67.47 64.63 1.06 o
4 10 12 38.85 39.28 0.92 o
6 10 12 42.51 40.82 1.01 o
8 10 12 23.44 24.34 0.89 o
0 12 12 30.50 26.81 1.63 o
2 12 12 20.65 19.75 1.17 o
4 12 12 25.89 25.26 1.29 o
1 1 13 75.73 72.69 0.77 o
1 3 13 62.94 63.98 0.53 o
3 3 13 74.92 74.54 0.79 o
1 5 13 87.63 89.99 0.64 o
3 5 13 87.94 87.69 0.67 o
5 5 13 69.04 70.86 0.91 o
1 7 13 62.11 61.62 0.65 o
3 7 13 58.30 59.55 0.85 o
5 7 13 61.82 61.73 1.06 o
7 7 13 45.99 45.58 1.37 o
1 9 13 44.61 44.65 0.99 o
3 9 13 46.58 47.25 0.99 o
5 9 13 37.73 37.46 0.92 o
7 9 13 30.74 31.09 0.97 o
1 11 13 26.84 27.87 0.87 o
3 11 13 23.62 24.52 0.88 o
5 11 13 21.83 22.85 0.84 o
0 0 14 177.43 178.71 2.57 o
0 2 14 185.11 196.38 1.36 o
2 2 14 116.84 122.70 1.03 o
0 4 14 113.38 117.66 1.09 o
2 4 14 153.74 160.26 0.91 o
4 4 14 96.24 99.54 1.46 o
0 6 14 112.85 115.94 1.67 o
2 6 14 77.45 79.19 1.15 o
4 6 14 84.35 85.73 1.15 o
6 6 14 46.04 46.20 1.43 o
0 8 14 43.70 44.17 1.44 o
2 8 14 59.07 61.07 1.15 o
4 8 14 39.44 39.17 0.93 o
6 8 14 39.73 37.58 0.97 o
0 10 14 38.83 40.19 1.37 o
2 10 14 28.37 28.23 0.90 o
4 10 14 30.79 30.17 0.92 o
1 1 15 141.95 138.19 1.83 o
1 3 15 104.62 102.83 1.17 o
3 3 15 94.62 93.00 1.65 o
1 5 15 81.54 83.03 1.24 o
3 5 15 65.92 62.49 1.26 o
5 5 15 45.57 44.74 1.55 o
1 7 15 44.68 42.72 1.04 o
3 7 15 39.52 40.12 1.04 o
5 7 15 28.14 27.74 0.90 o
1 9 15 29.75 32.59 0.97 o
3 9 15 25.53 26.06 0.88 o
0 0 16 71.81 78.10 3.87 o
0 2 16 41.99 42.84 1.36 o
2 2 16 48.64 51.97 1.45 o
0 4 16 43.88 46.97 1.51 o
2 4 16 32.26 31.45 0.93 o
4 4 16 34.06 35.57 1.46 o
0 6 16 26.10 25.66 1.37 o
2 6 16 30.98 31.62 1.02 o
4 6 16 18.19 19.61 0.82 o
1 1 17 11.96 10.85 0.90 o
1 3 17 10.56 9.73 0.66 o
3 3 17 11.67 12.44 1.04 o
1 5 17 12.68 11.55 0.75 o