#------------------------------------------------------------------------------
#$Date: 2017-03-22 08:54:23 +0200 (Wed, 22 Mar 2017) $
#$Revision: 194406 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020747.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_2020747
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.7170
_cell_length_b                   4.7170
_cell_length_c                   17.0770
_exptl_crystal_F_000             329.00
_reflns_d_resolution_high        0.7712
_cod_data_source_file            yo3033Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' k2 in P-3m1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            232.50
_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 1092.49 1725.91 121.13 o
-1 2 0 54057.20 54352.63 1679.77 o
0 2 0 703.95 693.13 41.86 o
-1 3 0 495.94 489.32 30.05 o
0 3 0 26928.10 28732.09 836.28 o
-2 4 0 20216.24 20078.90 630.34 o
-1 4 0 280.80 274.08 19.57 o
0 4 0 219.78 214.06 25.65 o
-2 5 0 174.99 164.43 15.02 o
-1 5 0 9680.51 9560.27 217.96 o
0 5 0 114.84 259.38 43.80 o
-3 6 0 6376.41 6272.70 207.60 o
-2 6 0 94.09 79.08 12.70 o
-1 1 1 37791.95 38206.07 1184.58 o
0 1 1 858.78 775.54 39.26 o
-2 2 1 543.43 513.15 31.16 o
-1 2 1 167.06 187.46 27.32 o
0 2 1 23848.64 24004.24 748.42 o
-3 3 1 98.34 108.97 30.44 o
-2 3 1 16912.79 17014.29 455.18 o
-1 3 1 357.93 344.80 18.36 o
0 3 1 98.34 118.12 34.00 o
-4 4 1 7581.32 7624.98 407.63 o
-3 4 1 176.87 172.18 14.62 o
-2 4 1 78.38 95.15 14.83 o
-1 4 1 9659.79 9710.35 358.17 o
0 4 1 130.45 131.97 19.55 o
-5 5 1 58.84 57.95 17.32 o
-4 5 1 40.02 58.20 12.69 o
-3 5 1 6060.27 6087.76 267.76 o
-2 5 1 98.45 99.02 13.14 o
-1 5 1 40.02 66.02 13.14 o
0 5 1 4044.27 4050.12 298.22 o
-4 6 1 46.17 47.10 12.02 o
-3 6 1 25.37 50.24 12.07 o
-2 6 1 3360.64 3364.35 180.12 o
0 0 2 379.14 831.15 80.33 o
-1 1 2 518.94 447.63 45.85 o
0 1 2 8664.78 8596.14 318.04 o
-2 2 2 5670.16 5683.67 408.94 o
-1 2 2 190.02 182.50 22.07 o
0 2 2 377.46 374.37 67.58 o
-3 3 2 61.93 65.06 25.17 o
-2 3 2 296.33 315.51 41.37 o
-1 3 2 4039.56 4069.88 289.76 o
0 3 2 61.93 69.09 24.07 o
-4 4 2 170.16 205.98 47.16 o
-3 4 2 2346.88 2398.13 217.20 o
-2 4 2 36.23 48.34 12.33 o
-1 4 2 201.01 240.36 37.63 o
0 4 2 1870.84 1926.20 274.83 o
-5 5 2 1062.20 1139.06 169.69 o
-4 5 2 6.80 25.22 11.55 o
-3 5 2 145.81 183.93 28.23 o
-2 5 2 1524.12 1589.32 176.61 o
-1 5 2 6.80 24.75 11.61 o
0 5 2 110.02 157.61 39.45 o
-3 6 2 1.74 17.85 11.46 o
0 0 3 171.65 431.27 34.80 o
-1 1 3 361.82 358.10 41.50 o
0 1 3 1616.57 1522.69 62.18 o
-2 2 3 1122.07 1071.59 48.37 o
-1 2 3 182.97 186.73 31.44 o
0 2 3 296.40 321.82 62.34 o
-3 3 3 140.69 149.23 46.95 o
-2 3 3 244.16 273.46 41.69 o
-1 3 3 855.70 816.60 28.68 o
0 3 3 140.69 151.06 49.67 o
-4 4 3 162.55 186.56 54.45 o
-3 4 3 558.49 538.01 22.65 o
-2 4 3 128.05 133.77 29.46 o
-1 4 3 182.27 204.09 34.87 o
0 4 3 466.16 453.73 29.43 o
-5 5 3 292.02 297.53 24.68 o
-4 5 3 103.44 109.23 24.46 o
-3 5 3 146.74 166.06 31.28 o
-2 5 3 394.74 389.45 19.43 o
-1 5 3 103.44 111.92 26.85 o
0 5 3 122.07 139.95 40.15 o
-3 6 3 90.90 98.63 22.69 o
0 0 4 406.22 820.25 45.92 o
-1 1 4 236.54 215.88 22.06 o
0 1 4 7952.90 7890.18 269.81 o
-2 2 4 5350.37 5344.88 373.88 o
-1 2 4 304.70 309.24 34.14 o
0 2 4 130.98 119.85 19.10 o
-3 3 4 203.85 231.53 53.09 o
-2 3 4 76.41 73.75 12.58 o
-1 3 4 3869.38 3884.27 257.54 o
0 3 4 203.85 223.90 48.26 o
-4 4 4 16.27 31.55 16.52 o
-3 4 4 2288.61 2320.97 205.06 o
-2 4 4 173.46 198.06 29.24 o
-1 4 4 27.29 32.92 11.78 o
0 4 4 1835.31 1881.41 236.60 o
-5 5 4 1053.54 1124.29 171.43 o
-4 5 4 114.37 149.02 24.50 o
-3 5 4 9.53 25.45 11.55 o
-2 5 4 1502.17 1556.36 160.62 o
-1 5 4 114.37 140.62 21.24 o
0 5 4 2.89 17.36 16.08 o
-3 6 4 89.53 119.10 18.57 o
0 0 5 34103.51 34503.74 1856.84 o
-1 1 5 210.66 255.20 34.72 o
0 1 5 583.57 547.80 32.32 o
-2 2 5 368.80 358.33 26.49 o
-1 2 5 22054.42 22251.88 491.79 o
0 2 5 153.70 176.47 41.83 o
-3 3 5 11781.84 11890.41 514.63 o
-2 3 5 120.02 136.00 24.32 o
-1 3 5 244.47 239.14 16.13 o
0 3 5 11781.83 11897.65 478.42 o
-4 4 5 61.31 69.85 23.19 o
-3 4 5 121.50 123.22 13.66 o
-2 4 5 9072.55 9159.40 327.72 o
-1 4 5 76.47 82.85 15.14 o
0 4 5 89.69 88.66 18.29 o
-5 5 5 40.29 46.06 16.98 o
-4 5 5 4662.06 4694.89 213.60 o
-3 5 5 49.15 63.64 12.35 o
-2 5 5 67.68 69.39 12.50 o
-1 5 5 4662.06 4700.65 197.93 o
0 5 5 31.49 45.19 16.93 o
0 0 6 633.35 642.66 61.03 o
-1 1 6 53272.31 53518.04 1654.21 o
0 1 6 888.17 894.05 42.81 o
-2 2 6 612.23 615.25 36.93 o
-1 2 6 429.43 436.74 21.86 o
0 2 6 36565.18 36493.94 1132.95 o
-3 3 6 234.14 235.87 23.80 o
-2 3 6 26598.51 26466.40 584.01 o
-1 3 6 448.05 447.74 24.65 o
0 3 6 234.14 238.51 26.56 o
-4 4 6 12028.68 11902.36 379.99 o
-3 4 6 265.67 262.99 18.90 o
-2 4 6 181.69 179.10 15.67 o
-1 4 6 15356.39 15221.13 340.55 o
0 4 6 211.29 203.57 21.48 o
-5 5 6 114.15 98.59 18.55 o
-4 5 6 93.93 81.92 12.76 o
-3 5 6 9574.25 9456.34 215.73 o
-2 5 6 170.45 159.07 14.28 o
-1 5 6 93.94 83.02 12.78 o
0 5 6 6308.71 6206.82 205.57 o
0 0 7 707.77 678.38 62.95 o
-1 1 7 98.96 59.97 17.38 o
0 1 7 25477.79 25644.85 800.22 o
-2 2 7 17958.20 18051.41 566.86 o
-1 2 7 463.46 448.50 20.65 o
0 2 7 76.25 62.52 19.06 o
-3 3 7 228.68 222.30 22.16 o
-2 3 7 60.52 60.03 12.28 o
-1 3 7 13314.81 13376.23 361.97 o
0 3 7 228.68 226.12 22.27 o
-4 4 7 30.56 49.20 17.02 o
-3 4 7 7964.78 7996.72 276.36 o
-2 4 7 169.11 166.51 14.51 o
-1 4 7 38.48 58.07 12.25 o
0 4 7 6347.18 6359.85 369.99 o
-5 5 7 3491.07 3492.00 223.54 o
-4 5 7 77.39 74.83 12.62 o
-3 5 7 24.17 48.67 12.03 o
-2 5 7 5136.94 5143.59 228.90 o
-1 5 7 77.39 78.78 12.71 o
0 5 7 14.90 47.74 16.97 o
0 0 8 5987.59 6028.59 346.67 o
-1 1 8 197.12 173.00 20.93 o
0 1 8 455.71 378.30 33.99 o
-2 2 8 352.37 324.68 50.79 o
-1 2 8 4212.48 4259.28 207.30 o
0 2 8 114.13 109.36 28.22 o
-3 3 8 2412.32 2459.69 265.76 o
-2 3 8 67.27 70.61 17.61 o
-1 3 8 282.34 288.46 36.62 o
0 3 8 2412.32 2456.64 277.41 o
-4 4 8 13.69 31.63 16.50 o
-3 4 8 193.63 222.50 30.28 o
-2 4 8 1913.61 1963.51 185.21 o
-1 4 8 23.53 41.01 12.25 o
0 4 8 164.10 206.54 47.95 o
-4 5 8 1076.06 1143.61 122.20 o
-3 5 8 7.74 27.71 11.58 o
-2 5 8 140.65 182.61 27.37 o
-1 5 8 1076.06 1145.23 128.07 o
0 0 9 1067.47 1056.89 83.02 o
-1 1 9 63.85 40.09 16.77 o
0 1 9 345.83 338.64 28.33 o
-2 2 9 283.83 296.89 47.19 o
-1 2 9 819.63 807.03 28.47 o
0 2 9 64.81 46.40 19.64 o
-3 3 9 540.42 532.86 31.86 o
-2 3 9 65.98 50.38 14.54 o
-1 3 9 240.85 259.38 31.76 o
0 3 9 540.42 532.47 31.83 o
-4 4 9 67.69 55.64 24.27 o
-3 4 9 185.41 206.65 31.50 o
-2 4 9 453.11 449.88 20.74 o
-1 4 9 67.69 55.55 16.60 o
0 4 9 166.07 186.28 42.74 o
-4 5 9 287.08 296.07 17.41 o
-3 5 9 67.02 58.92 16.23 o
-2 5 9 149.94 169.23 27.00 o
-1 5 9 287.08 295.86 17.40 o
0 0 10 5010.58 4986.43 291.35 o
-1 1 10 201.37 166.02 20.45 o
0 1 10 130.89 105.53 18.81 o
-2 2 10 80.89 67.48 17.62 o
-1 2 10 3685.34 3665.98 152.34 o
0 2 10 172.57 151.97 25.39 o
-3 3 10 2226.28 2224.64 211.24 o
-2 3 10 150.67 141.78 18.20 o
-1 3 10 50.77 45.23 11.98 o
0 3 10 2226.29 2226.67 201.34 o
-4 4 10 105.50 116.22 26.96 o
-3 4 10 20.12 26.54 11.56 o
-2 4 10 1798.12 1809.35 144.37 o
-1 4 10 118.15 119.06 16.13 o
0 4 10 12.49 19.40 16.14 o
-4 5 10 1045.76 1089.12 103.83 o
-3 5 10 94.54 105.66 15.31 o
-2 5 10 7.58 16.85 11.36 o
-1 5 10 1045.76 1087.44 98.62 o
0 0 11 225.92 227.91 39.03 o
-1 1 11 14633.61 14773.53 467.60 o
0 1 11 121.58 102.82 18.63 o
-2 2 11 96.42 81.10 23.24 o
-1 2 11 150.91 153.08 14.31 o
0 2 11 10993.93 11114.47 355.03 o
-3 3 11 75.90 79.76 18.03 o
-2 3 11 8495.76 8593.61 227.86 o
-1 3 11 77.05 65.17 12.83 o
0 3 11 75.90 77.49 17.95 o
-4 4 11 4401.08 4447.25 248.78 o
-3 4 11 49.47 50.92 12.07 o
-2 4 11 56.29 59.36 12.29 o
-1 4 11 5393.99 5457.28 183.30 o
0 4 11 39.62 41.48 16.79 o
-4 5 11 25.39 29.88 11.64 o
-3 5 11 3635.45 3672.29 157.32 o
-2 5 11 31.70 39.27 11.85 o
-1 5 11 25.39 27.25 11.59 o
0 0 12 440.67 470.28 51.91 o
-1 1 12 123.84 133.55 19.64 o
0 1 12 25728.76 25535.94 797.43 o
-2 2 12 19346.88 19173.89 602.65 o
-1 2 12 335.07 351.94 18.52 o
0 2 12 97.13 99.76 18.62 o
-3 3 12 210.21 214.33 21.81 o
-2 3 12 78.15 76.76 12.66 o
-1 3 12 14883.95 14731.34 329.94 o
0 3 12 210.21 212.80 21.82 o
-4 4 12 43.97 38.63 16.73 o
-3 4 12 9290.67 9169.45 209.52 o
-2 4 12 170.93 167.83 14.49 o
-1 4 12 52.87 48.91 12.05 o
0 4 12 7500.48 7389.74 241.81 o
-3 5 12 36.67 31.75 11.69 o
-2 5 12 6126.47 6025.64 141.45 o
0 0 13 13876.90 14000.21 769.41 o
-1 1 13 253.27 252.74 23.29 o
0 1 13 18.39 2.61 15.79 o
-2 2 13 14.86 19.28 16.16 o
-1 2 13 10577.57 10664.98 241.46 o
0 2 13 188.65 188.42 21.24 o
-3 3 13 6553.82 6595.44 254.29 o
-2 3 13 144.24 141.59 14.04 o
-1 3 13 11.83 28.26 11.62 o
0 3 13 6553.82 6591.67 273.76 o
-4 4 13 71.10 68.39 17.65 o
-3 4 13 7.16 31.92 11.69 o
-2 4 13 5288.64 5313.03 182.61 o
-1 4 13 88.98 87.77 12.90 o
0 4 13 5.45 36.70 16.66 o
0 0 14 321.05 267.71 41.18 o
-1 1 14 2468.26 2513.94 92.12 o
0 1 14 84.08 78.36 17.95 o
-2 2 14 51.37 55.62 17.22 o
-1 2 14 261.73 247.08 21.07 o
0 2 14 1951.40 1988.27 147.52 o
-3 3 14 183.53 202.92 33.98 o
-2 3 14 1579.02 1614.90 114.60 o
-1 3 14 31.31 42.72 11.91 o
0 3 14 183.53 206.06 37.15 o
-4 4 14 922.81 970.86 124.60 o
-3 4 14 11.17 27.72 11.58 o
-2 4 14 156.77 186.36 23.71 o
-1 4 14 1089.55 1133.45 104.70 o
0 4 14 6.37 24.88 16.31 o
0 0 15 221.66 213.69 38.29 o
-1 1 15 493.70 515.58 31.34 o
0 1 15 22.27 10.81 15.89 o
-2 2 15 28.18 16.01 16.04 o
-1 2 15 196.49 200.00 15.42 o
0 2 15 418.92 436.75 28.92 o
-3 3 15 160.25 171.73 30.50 o
-2 3 15 360.13 376.53 19.15 o
-1 3 15 33.21 20.50 11.43 o
0 3 15 160.25 170.58 28.35 o
-3 4 15 40.00 26.78 11.57 o
-2 4 15 146.19 157.95 20.14 o
-1 4 15 273.42 289.98 17.26 o
0 0 16 75.51 59.99 30.14 o
-1 1 16 2126.35 2083.44 79.13 o
0 1 16 117.95 77.67 17.93 o
-2 2 16 107.40 78.73 17.95 o
-1 2 16 49.89 42.56 11.92 o
0 2 16 1733.14 1701.56 93.77 o
-3 3 16 21.59 23.79 16.27 o
-2 3 16 1436.98 1417.65 78.74 o
-1 3 16 97.96 77.47 12.67 o
0 3 16 21.59 22.88 16.26 o
-3 4 16 81.60 74.92 12.61 o
-2 4 16 13.98 18.06 11.40 o
-1 4 16 1026.03 1030.30 71.36 o
0 0 17 51.00 22.62 28.14 o
-1 1 17 43.60 45.87 16.96 o
0 1 17 6327.00 6378.94 210.76 o
-2 2 17 5096.92 5142.11 172.60 o
-1 2 17 40.78 21.90 11.48 o
0 2 17 32.63 34.67 16.60 o
-3 3 17 25.94 22.51 16.24 o
-2 3 17 24.88 27.31 11.60 o
-1 3 17 4165.86 4204.35 101.85 o
0 3 17 25.95 20.61 16.16 o
0 0 18 11209.91 11017.77 611.29 o
-1 1 18 136.72 145.47 20.00 o
0 1 18 8.91 9.35 15.86 o
-2 2 18 8.49 8.32 15.82 o
-1 2 18 8929.72 8770.54 200.89 o
0 2 18 114.89 116.21 19.13 o
-3 3 18 5889.24 5771.99 192.29 o
-2 3 18 97.19 94.06 13.03 o
-1 3 18 7.92 7.80 11.17 o
0 3 18 5889.24 5771.52 192.28 o
0 0 19 0.35 16.13 27.77 o
-1 1 19 5376.19 5440.06 182.03 o
0 1 19 84.41 84.17 18.16 o
-2 2 19 68.88 67.72 17.62 o
-1 2 19 0.34 22.02 11.49 o
0 2 19 4382.60 4425.24 150.70 o
-2 3 19 3613.06 3640.94 89.49 o
-1 3 19 56.52 55.41 12.21 o
0 0 20 26.65 -27.95 34.08 o
-1 1 20 172.99 180.77 21.01 o
0 1 20 1087.14 1102.03 49.11 o
-2 2 20 920.51 937.30 63.95 o
-1 2 20 16.48 28.74 11.62 o
0 2 20 149.68 168.51 20.52 o
0 0 21 16.22 -9.70 27.47 o
-1 1 21 119.69 122.16 19.31 o
0 1 21 243.27 274.59 23.97 o
0 0 22 76.16 50.89 29.62 o