data_1529501
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.9402
_cell_length_b                   8.9402
_cell_length_c                   8.9402
_exptl_crystal_F_000             872
_reflns_d_resolution_high        0.7181
_cod_data_source_file            1529501.hkl
_cod_data_source_block           1529501
_shelx_title                     ' a in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            565.23
_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 61768.23 60520.86 1222.45 o
0 0 2 19639.98 24323.52 460.71 o
0 2 2 245958.73 254752.50 3515.33 o
2 2 2 2112.45 3504.31 91.09 o
1 1 3 28789.42 27421.26 268.59 o
1 3 3 15091.96 13840.33 139.77 o
3 3 3 8604.74 8518.38 193.12 o
0 0 4 319490.22 335469.94 6429.54 o
0 2 4 8588.77 9206.48 101.41 o
2 2 4 144938.72 140140.45 1311.57 o
0 4 4 178564.77 173361.73 2239.50 o
2 4 4 4745.91 4982.46 71.45 o
4 4 4 111689.12 104754.76 1959.75 o
1 1 5 36464.25 36153.55 345.54 o
1 3 5 22246.68 21745.56 157.97 o
3 3 5 14158.70 13435.04 166.82 o
1 5 5 21523.56 20735.51 236.63 o
3 5 5 14550.29 14435.28 182.94 o
5 5 5 12710.88 12145.90 285.16 o
0 0 6 8942.25 9403.11 208.61 o
0 2 6 110491.01 110519.08 1039.52 o
2 2 6 553.89 810.66 29.07 o
0 4 6 5013.01 5135.07 81.13 o
2 4 6 75116.18 73194.09 574.84 o
4 4 6 3127.92 3109.74 65.47 o
0 6 6 58025.55 57123.18 1010.13 o
2 6 6 1122.46 1236.77 47.18 o
4 6 6 41540.82 39593.36 483.45 o
6 6 6 1083.80 913.97 88.53 o
1 1 7 9087.07 9205.97 114.37 o
1 3 7 6201.59 6373.00 68.00 o
3 3 7 4357.71 4763.01 84.15 o
1 5 7 7023.98 7303.93 86.85 o
3 5 7 5084.14 5009.27 68.42 o
5 5 7 4865.27 5052.14 102.94 o
1 7 7 2761.16 2972.30 85.13 o
3 7 7 2102.27 2583.78 83.89 o
5 7 7 2114.02 1914.55 71.12 o
7 7 7 1015.38 471.96 217.97 o
0 0 8 72228.56 68787.45 1570.13 o
0 2 8 1639.37 1705.14 48.87 o
2 2 8 46953.63 46406.39 583.33 o
0 4 8 50655.80 50840.61 667.18 o
2 4 8 1251.46 1346.83 37.57 o
4 4 8 36463.82 35584.45 465.87 o
0 6 8 1398.30 1364.90 61.81 o
2 6 8 27912.00 28110.73 273.30 o
4 6 8 1094.53 1117.23 41.02 o
6 6 8 16550.61 16774.47 271.33 o
0 8 8 19492.78 20887.60 668.83 o
2 8 8 650.91 643.68 57.81 o
4 8 8 14647.08 15265.01 404.53 o
1 1 9 8979.55 8751.24 165.44 o
1 3 9 6553.56 6750.87 96.70 o
3 3 9 4856.04 4833.27 108.86 o
1 5 9 5595.39 5710.76 89.67 o
3 5 9 4222.82 4437.75 80.01 o
5 5 9 3477.69 3164.76 96.06 o
1 7 9 2457.84 2652.30 65.78 o
3 7 9 1912.28 1871.54 60.37 o
5 7 9 1629.06 1779.41 409.55 o
0 0 10 3096.52 2853.40 297.77 o
0 2 10 33772.58 34355.69 843.70 o
2 2 10 1369.40 1348.90 77.78 o
0 4 10 2157.56 2070.64 93.77 o
2 4 10 24635.04 25613.38 286.02 o
4 4 10 1573.80 1499.61 79.97 o
0 6 10 18987.33 20365.91 453.35 o
2 6 10 1027.06 927.94 52.45 o
4 6 10 14106.26 14528.12 404.22 o
1 1 11 2293.68 2107.84 132.19 o
1 3 11 1781.52 1801.26 80.66 o
3 3 11 1397.57 1556.04 100.42 o
1 5 11 1600.59 1489.70 126.17 o
3 5 11 1264.44 1239.99 247.48 o
0 2 12 380.41 151.13 105.02 o
2 2 12 10573.03 9518.32 672.10 o