#------------------------------------------------------------------------------
#$Date: 2021-03-13 07:56:10 +0200 (Sat, 13 Mar 2021) $
#$Revision: 263024 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108791.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_2108791
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.8748
_cell_length_b                   6.8748
_cell_length_c                   9.1550
_exptl_crystal_F_000             206.00
_reflns_d_resolution_high        0.8125
_cod_data_source_file            xk5078IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' 1_a.res in P-3m1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            58.85
_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 0 182.59 167.45 3.34 o
-1 2 0 1281.08 1275.23 8.38 o
-1 3 0 570.30 612.52 3.98 o
0 3 0 30.42 19.18 1.58 o
-2 4 0 1122.87 1109.25 9.56 o
0 4 0 120.07 135.99 4.86 o
-2 5 0 6.91 11.58 1.34 o
-1 5 0 334.39 327.20 2.35 o
0 5 0 93.85 78.96 2.09 o
-3 6 0 1056.25 1026.37 9.41 o
-2 6 0 3.26 7.80 1.10 o
-1 6 0 10.42 10.06 1.30 o
0 6 0 74.73 75.02 3.26 o
-3 7 0 11.71 16.88 1.59 o
-2 7 0 67.38 68.16 1.65 o
-1 7 0 0.04 1.21 0.97 o
0 7 0 18.91 11.55 2.16 o
-4 8 0 38.42 38.15 2.46 o
-3 8 0 1.76 2.83 1.28 o
-2 8 0 14.29 16.49 2.71 o
-1 1 1 2452.93 2589.69 7.32 o
0 1 1 974.17 1026.38 10.82 o
-2 2 1 1090.48 1074.07 8.49 o
-1 2 1 137.52 140.39 1.88 o
0 2 1 2817.39 2835.78 5.96 o
-3 3 1 11.07 11.87 1.45 o
-2 3 1 32.06 20.91 0.52 o
-1 3 1 171.77 195.61 3.96 o
0 3 1 153.16 177.95 3.27 o
-4 4 1 132.08 137.05 2.21 o
-3 4 1 10.71 13.22 0.88 o
-2 4 1 177.63 181.88 4.99 o
-1 4 1 1192.40 1226.52 4.63 o
0 4 1 6.65 13.35 2.31 o
-5 5 1 2.61 5.55 1.23 o
-4 5 1 8.79 14.96 1.19 o
-3 5 1 1188.81 1180.36 9.89 o
-2 5 1 22.16 21.00 1.36 o
0 5 1 14.26 12.51 1.28 o
-6 6 1 18.76 21.34 2.13 o
-5 6 1 163.89 149.58 2.03 o
-4 6 1 64.85 70.77 2.49 o
-3 6 1 83.67 92.29 4.34 o
-2 6 1 294.17 285.51 3.63 o
-1 6 1 67.83 57.52 1.62 o
0 6 1 3.15 1.27 1.40 o
-7 7 1 134.08 130.02 3.48 o
-6 7 1 1.41 5.27 1.00 o
-5 7 1 7.04 5.60 1.01 o
-4 7 1 60.09 59.07 1.67 o
-3 7 1 20.90 22.35 1.57 o
-2 7 1 0.52 2.65 1.05 o
-1 7 1 36.01 39.56 1.71 o
0 7 1 0.29 0.00 2.90 o
-6 8 1 1.12 4.18 1.28 o
-5 8 1 31.07 28.83 2.01 o
-4 8 1 0.09 1.12 1.15 o
-3 8 1 89.36 88.85 2.24 o
-2 8 1 0.85 3.63 1.28 o
-1 1 2 1316.68 1308.03 7.06 o
0 1 2 3462.98 3293.77 9.87 o
-1 2 2 12.21 10.32 0.42 o
0 2 2 186.67 157.37 2.58 o
-3 3 2 79.17 83.43 2.06 o
-2 3 2 136.74 158.22 1.22 o
-1 3 2 1492.36 1566.14 6.68 o
0 3 2 18.32 25.93 1.38 o
-4 4 2 19.69 21.21 1.00 o
-3 4 2 5.13 3.91 0.58 o
-2 4 2 87.43 83.98 1.11 o
-1 4 2 6.59 10.47 0.92 o
0 4 2 222.13 208.33 3.31 o
-5 5 2 651.67 638.83 5.84 o
-4 5 2 2.41 3.48 0.79 o
-3 5 2 250.24 242.50 5.02 o
-2 5 2 175.96 172.06 3.74 o
-1 5 2 76.17 73.25 1.50 o
0 5 2 0.55 2.56 1.06 o
-6 6 2 3.70 3.83 1.69 o
-5 6 2 33.09 34.80 1.98 o
-4 6 2 112.02 111.06 2.65 o
-3 6 2 123.00 119.99 1.75 o
-2 6 2 144.48 145.96 4.67 o
-1 6 2 7.94 12.04 1.07 o
0 6 2 0.01 1.55 1.39 o
-7 7 2 22.27 25.94 2.99 o
-6 7 2 76.93 72.80 1.72 o
-5 7 2 32.56 34.90 1.61 o
-4 7 2 25.12 30.50 1.62 o
-3 7 2 135.36 133.69 2.47 o
-2 7 2 1.16 3.06 0.93 o
-1 7 2 21.55 20.74 1.51 o
0 7 2 20.65 21.36 2.65 o
-6 8 2 1.17 1.34 1.32 o
-5 8 2 1.42 0.90 1.28 o
-4 8 2 2.67 3.67 1.20 o
-3 8 2 19.43 19.01 1.35 o
-2 8 2 100.02 101.37 2.53 o
0 0 3 3387.20 3384.66 9.44 o
-1 1 3 765.29 750.43 5.36 o
0 1 3 210.36 190.80 1.36 o
-2 2 3 24.18 32.58 1.00 o
-1 2 3 212.15 199.95 1.38 o
-3 3 3 0.78 2.40 0.53 o
-2 3 3 49.67 52.00 0.81 o
-1 3 3 581.24 596.45 4.32 o
0 3 3 1870.72 1919.39 5.24 o
-4 4 3 50.99 48.67 1.64 o
-3 4 3 69.55 61.38 1.08 o
-2 4 3 56.37 55.25 0.94 o
-1 4 3 25.22 25.59 0.73 o
0 4 3 101.77 94.85 1.72 o
-5 5 3 231.67 227.61 6.44 o
-4 5 3 123.56 123.98 1.80 o
-3 5 3 66.24 65.16 1.81 o
-2 5 3 190.01 188.34 1.88 o
-1 5 3 2.41 3.89 0.82 o
0 5 3 3.17 3.35 1.30 o
-6 6 3 137.06 136.91 5.72 o
-5 6 3 23.38 23.59 1.16 o
-4 6 3 94.81 95.51 2.43 o
-3 6 3 18.47 18.89 1.02 o
-2 6 3 18.31 17.53 1.16 o
-1 6 3 12.12 12.83 1.27 o
0 6 3 0.02 0.00 1.40 o
-7 7 3 26.74 28.35 3.00 o
-6 7 3 17.24 20.72 1.28 o
-5 7 3 0.98 0.99 1.30 o
-4 7 3 24.00 19.82 1.43 o
-3 7 3 121.86 121.95 2.17 o
-2 7 3 72.63 69.37 2.85 o
-1 7 3 0.87 0.96 1.23 o
0 7 3 12.13 7.83 2.31 o
-5 8 3 2.22 2.76 1.31 o
-4 8 3 19.89 17.91 1.53 o
-3 8 3 0.81 2.36 1.40 o
0 0 4 371.62 365.14 3.74 o
-1 1 4 208.07 230.06 1.87 o
0 1 4 56.04 62.09 1.00 o
-2 2 4 167.73 166.58 1.82 o
-1 2 4 604.67 564.75 3.28 o
0 2 4 217.00 218.73 1.61 o
-3 3 4 6.20 7.01 0.93 o
-2 3 4 36.07 38.31 0.76 o
-1 3 4 16.41 17.54 0.62 o
0 3 4 810.89 818.01 7.24 o
-4 4 4 77.83 74.35 2.08 o
-3 4 4 0.02 0.43 0.89 o
-2 4 4 51.61 46.48 0.96 o
-1 4 4 0.87 2.88 0.61 o
0 4 4 10.21 12.85 1.31 o
-5 5 4 0.77 0.98 1.15 o
-4 5 4 214.57 212.03 2.18 o
-3 5 4 184.96 182.35 2.90 o
-2 5 4 35.42 38.33 2.02 o
-1 5 4 106.14 121.09 1.97 o
0 5 4 45.70 43.49 1.82 o
-6 6 4 184.53 177.27 8.29 o
-5 6 4 31.91 30.73 1.41 o
-4 6 4 2.31 2.32 0.91 o
-3 6 4 74.79 78.48 2.27 o
-2 6 4 6.32 4.05 1.24 o
-1 6 4 17.31 14.48 1.31 o
0 6 4 28.58 28.69 2.01 o
-6 7 4 5.21 5.24 1.24 o
-5 7 4 64.89 60.49 1.81 o
-4 7 4 0.24 0.40 1.23 o
-3 7 4 1.32 3.31 1.47 o
-2 7 4 127.06 132.53 2.55 o
-1 7 4 10.15 9.83 1.50 o
0 0 5 37.13 32.96 1.71 o
-1 1 5 13.99 10.45 0.91 o
0 1 5 913.29 912.74 6.51 o
-2 2 5 159.61 156.09 1.93 o
-1 2 5 46.28 45.19 0.78 o
0 2 5 697.36 701.75 3.69 o
-3 3 5 150.75 153.40 2.21 o
-2 3 5 457.60 455.72 2.36 o
-1 3 5 14.11 14.65 0.68 o
0 3 5 0.34 2.85 1.13 o
-4 4 5 252.59 252.43 3.45 o
-3 4 5 6.07 6.68 0.95 o
-2 4 5 4.00 5.55 0.67 o
-1 4 5 315.57 331.92 3.04 o
0 4 5 0.31 1.24 1.16 o
-5 5 5 11.22 11.24 1.41 o
-4 5 5 1.49 3.68 0.96 o
-3 5 5 23.22 25.76 1.31 o
-2 5 5 125.01 121.41 2.13 o
-1 5 5 15.03 13.16 1.05 o
0 5 5 122.33 135.40 3.41 o
-6 6 5 17.11 16.59 2.31 o
-5 6 5 112.64 118.53 2.08 o
-4 6 5 32.74 31.24 1.32 o
-3 6 5 9.57 9.75 1.26 o
-2 6 5 45.35 49.84 2.22 o
-1 6 5 8.11 6.91 1.11 o
0 6 5 0.38 0.32 1.65 o
-6 7 5 5.72 7.24 1.30 o
-5 7 5 5.70 5.38 1.25 o
-4 7 5 52.87 54.05 2.21 o
-3 7 5 8.27 7.11 1.42 o
-2 7 5 0.09 0.06 1.63 o
-1 7 5 30.13 32.75 1.57 o
0 0 6 16.27 19.37 2.37 o
-1 1 6 325.46 326.29 3.03 o
0 1 6 192.55 186.31 2.40 o
-2 2 6 567.57 550.77 4.86 o
-1 2 6 44.64 42.55 0.94 o
0 2 6 4.85 4.71 1.04 o
-3 3 6 36.72 34.75 1.45 o
-2 3 6 28.88 29.30 1.03 o
-1 3 6 157.77 153.94 1.59 o
0 3 6 370.90 363.79 4.67 o
-4 4 6 3.51 4.64 1.35 o
-3 4 6 106.93 106.04 1.72 o
-2 4 6 99.67 97.75 1.82 o
-1 4 6 8.54 8.68 0.98 o
0 4 6 177.50 194.25 3.04 o
-5 5 6 72.57 73.20 3.48 o
-4 5 6 43.11 43.97 1.46 o
-3 5 6 18.12 17.66 1.35 o
-2 5 6 14.73 20.41 1.53 o
-1 5 6 0.67 0.71 1.01 o
0 5 6 42.79 37.13 2.47 o
-6 6 6 42.52 43.35 3.71 o
-5 6 6 11.89 14.74 1.20 o
-4 6 6 42.89 49.05 2.50 o
-3 6 6 11.03 11.67 1.68 o
-2 6 6 26.54 20.92 2.08 o
-1 6 6 92.83 97.12 4.19 o
0 6 6 6.34 8.09 1.69 o
-4 7 6 30.48 30.75 1.97 o
-3 7 6 21.25 26.99 2.88 o
0 0 7 12.71 7.78 2.24 o
-1 1 7 19.29 18.94 1.53 o
0 1 7 44.85 50.43 1.90 o
-2 2 7 75.99 76.56 2.27 o
-1 2 7 92.04 89.25 1.61 o
0 2 7 266.28 273.08 3.45 o
-3 3 7 311.02 298.80 3.50 o
-2 3 7 3.63 1.95 0.89 o
-1 3 7 44.83 39.61 1.17 o
0 3 7 27.95 33.87 1.70 o
-4 4 7 32.57 33.65 2.04 o
-3 4 7 43.27 45.42 1.96 o
-2 4 7 76.09 79.17 1.65 o
-1 4 7 41.87 36.95 1.37 o
0 4 7 61.39 54.98 2.01 o
-5 5 7 2.21 1.79 1.59 o
-4 5 7 13.94 13.30 1.36 o
-3 5 7 0.01 0.11 1.21 o
-2 5 7 64.41 60.58 1.87 o
-1 5 7 53.79 56.21 1.82 o
0 5 7 0.71 0.00 1.58 o
-5 6 7 40.14 40.88 1.61 o
-4 6 7 35.95 37.28 2.81 o
-3 6 7 12.53 15.19 1.83 o
-2 6 7 2.48 1.75 1.74 o
-1 6 7 5.23 5.04 1.58 o
0 0 8 257.98 291.67 9.31 o
-1 1 8 130.95 121.19 2.90 o
0 1 8 14.04 13.50 1.67 o
-2 2 8 18.78 14.56 1.70 o
-1 2 8 52.61 51.97 1.48 o
0 2 8 0.03 1.17 1.35 o
-3 3 8 13.98 12.92 1.36 o
-2 3 8 28.70 27.05 1.34 o
-1 3 8 61.56 62.24 1.51 o
0 3 8 32.44 31.92 1.87 o
-4 4 8 2.97 4.16 1.52 o
-3 4 8 13.90 12.70 1.36 o
-2 4 8 41.67 42.01 1.58 o
-1 4 8 2.34 2.80 1.05 o
0 4 8 10.84 10.56 1.70 o
-5 5 8 24.09 27.22 2.30 o
-4 5 8 21.05 24.13 1.51 o
-3 5 8 19.86 21.30 1.51 o
-2 5 8 3.56 2.43 1.23 o
-1 5 8 32.98 29.91 1.58 o
0 5 8 22.47 20.04 2.46 o
0 0 9 8.37 7.05 3.64 o
-1 1 9 19.58 23.78 2.55 o
0 1 9 4.47 2.93 2.13 o
-2 2 9 0.57 0.00 1.60 o
-1 2 9 2.23 1.65 1.14 o
0 2 9 36.17 41.19 2.25 o
-3 3 9 16.25 14.53 2.30 o
-2 3 9 32.61 30.45 1.49 o
-1 3 9 0.02 0.88 1.08 o
0 3 9 0.43 1.40 1.65 o
-4 4 9 17.42 16.65 2.53 o
-3 4 9 4.67 2.66 1.36 o
-2 4 9 6.32 6.49 1.23 o
-1 4 9 46.72 46.99 1.87 o
0 4 9 0.00 1.08 1.91 o
-3 5 9 36.56 36.82 2.23 o
-2 5 9 12.29 9.06 1.72 o
0 0 10 24.76 21.15 4.79 o
-1 1 10 13.17 13.19 2.57 o
0 1 10 36.66 40.95 4.62 o
-2 2 10 8.25 6.46 1.82 o
-1 2 10 0.51 0.00 1.45 o
0 2 10 14.20 13.94 2.14 o
-3 3 10 14.26 13.84 2.29 o
-2 3 10 0.65 2.10 1.31 o
-1 3 10 17.53 20.74 1.70 o
0 3 10 1.83 2.24 1.89 o
0 0 11 0.46 1.22 4.34 o
-1 1 11 6.81 7.33 3.01 o
0 1 11 3.61 3.34 2.80 o