#------------------------------------------------------------------------------
#$Date: 2021-03-13 07:56:10 +0200 (Sat, 13 Mar 2021) $
#$Revision: 263024 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108792.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_2108792
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.8680
_cell_length_b                   6.8680
_cell_length_c                   9.1617
_exptl_crystal_F_000             206.00
_reflns_d_resolution_high        0.8118
_cod_data_source_file            xk5078IIIsup4.hkl
_cod_data_source_block           III
_shelx_title                     ' 1_a.res in P-3m1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            59.08
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
0 1 0 178.29 170.02 1.48 o
-1 2 0 1294.65 1324.78 3.66 o
0 2 0 0.29 1.90 0.33 o
-1 3 0 570.54 627.12 2.80 o
0 3 0 31.89 20.43 0.79 o
-2 4 0 1163.27 1159.89 5.21 o
-1 4 0 19.63 25.44 0.83 o
0 4 0 126.12 137.85 2.04 o
-2 5 0 6.10 6.53 0.60 o
-1 5 0 351.57 346.39 2.69 o
0 5 0 96.47 80.98 2.15 o
-3 6 0 1102.48 1063.41 8.75 o
-2 6 0 3.98 5.01 0.82 o
-1 6 0 10.22 7.25 0.82 o
0 6 0 83.34 80.78 2.76 o
-3 7 0 13.08 15.91 1.14 o
-2 7 0 76.21 77.04 1.97 o
-1 7 0 0.12 0.00 1.00 o
0 7 0 19.44 16.09 1.70 o
-4 8 0 45.59 46.95 2.80 o
-3 8 0 1.60 3.06 1.13 o
-2 8 0 15.87 18.05 1.47 o
-1 1 1 2467.49 2556.78 6.34 o
0 1 1 979.07 1017.92 3.75 o
-2 2 1 1109.67 1092.21 5.85 o
-1 2 1 139.37 144.24 1.42 o
0 2 1 2864.55 2904.07 9.64 o
-3 3 1 12.24 10.80 0.67 o
-2 3 1 33.92 21.82 0.49 o
-1 3 1 170.52 204.13 1.60 o
0 3 1 154.53 183.69 1.83 o
-4 4 1 139.82 147.62 2.29 o
-3 4 1 10.68 12.14 0.55 o
-2 4 1 176.46 183.27 1.48 o
-1 4 1 1222.58 1257.43 4.02 o
0 4 1 7.62 7.16 0.90 o
-5 5 1 2.21 2.36 1.19 o
-4 5 1 8.99 13.16 0.81 o
-3 5 1 1230.66 1219.58 4.76 o
-2 5 1 23.17 21.43 0.75 o
-1 5 1 0.13 2.10 0.61 o
0 5 1 12.70 10.93 1.11 o
-6 6 1 19.80 20.21 1.57 o
-5 6 1 175.62 167.78 2.71 o
-4 6 1 71.55 76.92 1.64 o
-3 6 1 83.82 86.13 1.83 o
-2 6 1 312.13 303.28 3.08 o
-1 6 1 72.81 62.82 1.66 o
0 6 1 3.69 2.14 1.24 o
-7 7 1 149.60 149.26 4.12 o
-6 7 1 1.65 2.93 1.08 o
-5 7 1 7.76 5.69 1.18 o
-4 7 1 66.18 69.77 1.95 o
-3 7 1 24.98 25.61 1.20 o
-2 7 1 0.52 1.38 0.96 o
-1 7 1 41.09 41.54 1.74 o
0 7 1 0.35 0.00 1.87 o
-6 8 1 2.00 3.71 1.39 o
-5 8 1 34.51 34.79 1.65 o
-4 8 1 0.09 1.25 1.16 o
-3 8 1 98.90 104.13 2.62 o
-2 8 1 0.66 2.16 1.42 o
0 0 2 108.96 119.57 1.44 o
-1 1 2 1321.13 1335.20 4.18 o
0 1 2 3489.88 3354.33 5.54 o
-2 2 2 313.56 349.73 2.34 o
-1 2 2 13.25 10.68 0.38 o
0 2 2 184.09 159.30 1.73 o
-3 3 2 81.30 84.11 1.34 o
-2 3 2 135.53 161.68 1.22 o
-1 3 2 1519.00 1586.70 5.02 o
0 3 2 16.38 20.49 0.83 o
-4 4 2 20.95 21.29 0.97 o
-3 4 2 6.22 5.14 0.49 o
-2 4 2 87.89 87.48 1.21 o
-1 4 2 5.60 5.55 0.50 o
0 4 2 231.55 215.13 2.44 o
-5 5 2 676.21 673.08 5.88 o
-4 5 2 2.60 3.33 0.61 o
-3 5 2 253.78 248.00 2.38 o
-2 5 2 185.65 177.91 1.96 o
-1 5 2 80.65 75.44 1.41 o
0 5 2 0.43 1.51 0.94 o
-6 6 2 2.83 0.00 1.39 o
-5 6 2 33.73 35.64 1.27 o
-4 6 2 118.81 120.07 1.99 o
-3 6 2 131.15 126.39 2.06 o
-2 6 2 153.04 149.95 2.33 o
-1 6 2 9.96 13.42 0.95 o
0 6 2 0.01 0.73 1.08 o
-7 7 2 22.75 27.49 2.14 o
-6 7 2 83.42 82.91 2.25 o
-5 7 2 37.07 39.10 1.74 o
-4 7 2 27.92 28.56 1.32 o
-3 7 2 147.82 144.53 2.57 o
-2 7 2 1.03 2.45 0.99 o
-1 7 2 23.42 22.50 1.39 o
0 7 2 22.38 19.99 2.05 o
-6 8 2 1.36 3.96 1.55 o
-5 8 2 1.10 0.00 1.44 o
-4 8 2 3.45 3.75 1.15 o
-3 8 2 21.28 21.25 1.46 o
-2 8 2 107.79 109.18 2.57 o
0 0 3 3385.48 3386.34 9.18 o
-1 1 3 780.44 736.17 3.02 o
0 1 3 216.86 192.09 1.45 o
-2 2 3 24.59 34.08 0.84 o
-1 2 3 217.41 204.35 1.35 o
0 2 3 60.08 63.33 1.16 o
-3 3 3 0.87 1.67 0.46 o
-2 3 3 47.57 52.29 0.72 o
-1 3 3 584.40 598.68 2.86 o
0 3 3 1923.81 1956.12 9.69 o
-4 4 3 54.06 46.94 1.43 o
-3 4 3 70.31 62.59 1.12 o
-2 4 3 57.28 57.39 1.03 o
-1 4 3 27.80 28.08 0.84 o
0 4 3 102.91 103.18 2.44 o
-5 5 3 241.37 240.13 3.70 o
-4 5 3 129.78 127.53 1.96 o
-3 5 3 69.13 65.88 1.65 o
-2 5 3 197.17 194.27 2.28 o
-1 5 3 2.74 3.20 0.67 o
0 5 3 4.11 3.63 0.93 o
-6 6 3 146.51 138.50 4.01 o
-5 6 3 25.41 27.73 1.27 o
-4 6 3 101.36 103.24 2.14 o
-3 6 3 18.09 17.08 0.98 o
-2 6 3 20.13 17.36 1.13 o
-1 6 3 13.28 14.78 0.92 o
0 6 3 0.02 0.18 1.27 o
-7 7 3 30.42 34.50 2.91 o
-6 7 3 19.57 22.26 1.50 o
-5 7 3 1.19 1.86 1.01 o
-4 7 3 26.80 26.21 1.38 o
-3 7 3 131.16 128.19 2.79 o
-2 7 3 76.14 73.11 2.12 o
-1 7 3 1.13 1.25 1.12 o
0 7 3 13.76 12.80 2.03 o
-5 8 3 3.04 3.01 1.62 o
-4 8 3 20.98 20.95 1.52 o
-3 8 3 1.25 1.16 1.23 o
0 0 4 372.82 365.56 3.54 o
-1 1 4 209.66 231.42 1.96 o
0 1 4 54.65 63.28 0.97 o
-2 2 4 175.01 167.15 1.97 o
-1 2 4 614.85 568.65 2.52 o
0 2 4 220.61 228.74 2.66 o
-3 3 4 6.19 7.12 0.79 o
-2 3 4 37.70 39.45 0.77 o
-1 3 4 17.14 17.14 0.62 o
0 3 4 822.08 830.13 9.61 o
-4 4 4 80.30 75.19 2.06 o
-3 4 4 0.01 0.46 0.50 o
-2 4 4 53.22 48.08 1.08 o
-1 4 4 0.83 2.04 0.56 o
0 4 4 10.92 11.48 1.18 o
-5 5 4 0.64 0.30 1.10 o
-4 5 4 223.27 217.93 2.56 o
-3 5 4 191.94 184.10 2.42 o
-2 5 4 38.20 38.06 1.21 o
-1 5 4 115.01 126.59 2.13 o
0 5 4 47.92 48.79 2.04 o
-6 6 4 195.21 192.04 4.76 o
-5 6 4 32.57 34.92 1.53 o
-4 6 4 2.52 3.52 0.78 o
-3 6 4 82.65 86.94 1.86 o
-2 6 4 6.35 5.00 0.88 o
-1 6 4 18.28 16.71 1.18 o
0 6 4 31.08 32.97 1.97 o
-6 7 4 6.63 8.12 1.46 o
-5 7 4 71.31 66.87 2.11 o
-4 7 4 0.29 1.03 1.14 o
-3 7 4 1.54 1.79 1.13 o
-2 7 4 139.08 142.82 2.83 o
-1 7 4 10.45 10.96 1.20 o
0 0 5 38.71 33.70 1.34 o
-1 1 5 13.94 10.78 0.60 o
0 1 5 930.06 904.25 4.71 o
-2 2 5 162.84 160.17 2.12 o
-1 2 5 48.47 47.34 0.83 o
0 2 5 720.16 706.70 4.53 o
-3 3 5 155.82 160.31 2.62 o
-2 3 5 464.91 462.19 2.65 o
-1 3 5 14.38 15.68 0.76 o
0 3 5 0.29 1.49 0.84 o
-4 4 5 262.57 254.23 4.14 o
-3 4 5 5.71 5.28 0.65 o
-2 4 5 3.52 4.26 0.70 o
-1 4 5 332.01 334.93 3.24 o
0 4 5 0.36 0.93 0.97 o
-5 5 5 11.55 9.42 1.33 o
-4 5 5 1.55 1.96 0.80 o
-3 5 5 25.56 28.16 1.22 o
-2 5 5 133.28 131.89 2.24 o
-1 5 5 15.58 15.14 1.06 o
0 5 5 130.18 141.24 3.93 o
-6 6 5 17.89 15.35 1.77 o
-5 6 5 124.45 126.61 2.72 o
-4 6 5 34.95 33.52 1.48 o
-3 6 5 10.24 10.12 1.09 o
-2 6 5 49.12 53.37 1.73 o
-1 6 5 7.42 6.18 1.08 o
0 6 5 0.29 0.94 1.50 o
-6 7 5 6.33 5.52 1.59 o
-5 7 5 6.54 4.50 1.37 o
-4 7 5 58.64 59.27 2.04 o
-3 7 5 9.95 9.42 1.48 o
-2 7 5 0.04 0.81 1.19 o
-1 7 5 33.13 36.31 1.66 o
0 0 6 18.60 21.25 1.51 o
-1 1 6 338.37 340.53 2.93 o
0 1 6 193.13 188.52 2.03 o
-2 2 6 590.70 557.46 4.31 o
-1 2 6 46.39 44.19 0.89 o
0 2 6 4.22 3.64 0.63 o
-3 3 6 38.58 35.49 1.71 o
-2 3 6 31.69 31.06 1.00 o
-1 3 6 164.74 156.34 2.04 o
0 3 6 391.04 386.11 4.55 o
-4 4 6 3.32 3.87 1.09 o
-3 4 6 113.04 114.42 2.04 o
-2 4 6 105.72 102.81 1.93 o
-1 4 6 9.29 8.87 0.90 o
0 4 6 192.03 210.61 4.01 o
-5 5 6 77.78 80.22 3.10 o
-4 5 6 47.63 48.75 1.67 o
-3 5 6 19.18 19.33 1.12 o
-2 5 6 16.56 19.65 1.21 o
-1 5 6 0.87 0.67 0.96 o
0 5 6 47.13 41.17 2.49 o
-6 6 6 48.57 47.75 2.74 o
-5 6 6 12.40 14.69 1.21 o
-4 6 6 47.00 49.26 1.83 o
-3 6 6 12.86 12.59 1.14 o
-2 6 6 28.97 26.33 1.36 o
-1 6 6 101.50 106.23 2.50 o
0 6 6 6.32 6.13 1.92 o
-4 7 6 33.58 30.27 1.78 o
-3 7 6 24.00 26.30 1.79 o
0 0 7 13.18 10.33 1.15 o
-1 1 7 20.32 21.41 0.96 o
0 1 7 48.49 50.69 1.23 o
-2 2 7 79.87 81.98 1.88 o
-1 2 7 95.46 94.31 1.41 o
0 2 7 282.16 284.51 4.45 o
-3 3 7 327.25 311.90 4.63 o
-2 3 7 4.22 3.75 0.74 o
-1 3 7 47.07 42.45 1.38 o
0 3 7 30.52 35.23 1.67 o
-4 4 7 36.07 34.78 2.20 o
-3 4 7 45.85 47.01 1.59 o
-2 4 7 81.33 82.39 2.01 o
-1 4 7 46.15 42.07 1.55 o
0 4 7 66.56 61.13 2.45 o
-5 5 7 2.57 0.93 1.55 o
-4 5 7 15.77 16.10 1.19 o
-3 5 7 0.06 1.15 1.12 o
-2 5 7 70.05 70.23 2.01 o
-1 5 7 57.82 64.12 2.11 o
0 5 7 1.02 0.00 1.91 o
-5 6 7 43.95 47.35 2.04 o
-4 6 7 39.94 39.63 1.91 o
-3 6 7 13.54 14.00 1.24 o
-2 6 7 3.41 6.06 1.23 o
-1 6 7 5.54 3.67 1.25 o
0 0 8 274.82 290.59 5.85 o
-1 1 8 137.15 125.49 2.25 o
0 1 8 13.73 13.85 1.01 o
-2 2 8 20.03 19.68 1.41 o
-1 2 8 55.83 55.99 1.32 o
0 2 8 0.06 1.04 0.93 o
-3 3 8 15.41 14.81 1.59 o
-2 3 8 31.71 28.84 1.20 o
-1 3 8 67.69 66.53 1.70 o
0 3 8 34.76 32.36 1.75 o
-4 4 8 3.33 0.09 1.57 o
-3 4 8 15.32 13.54 1.11 o
-2 4 8 46.67 49.46 1.82 o
-1 4 8 2.64 3.55 1.00 o
0 4 8 12.42 9.37 1.45 o
-5 5 8 28.46 33.50 2.37 o
-4 5 8 22.84 26.82 1.60 o
-3 5 8 21.79 23.69 1.62 o
-2 5 8 3.56 4.33 1.08 o
-1 5 8 36.61 33.25 1.66 o
0 5 8 24.93 26.42 2.79 o
0 0 9 9.51 10.90 1.59 o
-1 1 9 21.80 24.94 1.35 o
0 1 9 5.17 3.01 0.94 o
-2 2 9 0.55 0.60 1.35 o
-1 2 9 2.76 3.43 0.83 o
0 2 9 39.67 44.22 1.95 o
-3 3 9 18.86 19.03 1.84 o
-2 3 9 34.76 34.62 1.73 o
-1 3 9 0.01 0.25 0.96 o
0 3 9 0.30 0.51 1.26 o
-4 4 9 19.54 18.68 2.08 o
-3 4 9 5.14 5.21 1.27 o
-2 4 9 6.48 6.40 1.23 o
-1 4 9 51.36 54.05 1.85 o
0 4 9 0.01 0.00 1.99 o
-3 5 9 41.04 44.51 2.34 o
-2 5 9 13.35 12.32 1.45 o
0 0 10 26.79 24.93 2.88 o
-1 1 10 13.51 16.63 1.20 o
0 1 10 39.70 42.50 1.95 o
-2 2 10 8.96 8.32 1.66 o
-1 2 10 0.54 0.29 1.13 o
0 2 10 14.94 14.13 1.44 o
-3 3 10 15.49 12.17 2.20 o
-2 3 10 0.82 1.24 1.54 o
-1 3 10 19.80 24.82 1.40 o
0 3 10 2.05 2.25 1.58 o
0 0 11 0.59 1.60 2.60 o
-1 1 11 7.23 7.41 2.15 o
0 1 11 4.02 6.22 1.84 o