#------------------------------------------------------------------------------
#$Date: 2022-05-28 04:40:01 +0300 (Sat, 28 May 2022) $
#$Revision: 275678 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108978.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_2108978
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.3869
_cell_length_b                   7.3869
_cell_length_c                   31.2243
_exptl_crystal_F_000             738.00
_reflns_d_resolution_high        0.8002
_cod_data_source_file            wu50031st_152Ksup4.hkl
_cod_data_source_block           1st_152K
_shelx_title                     ' 1st_083k_a.res in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            259.89
_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 2 0 67542.65 80280.66 39.94 o
0 3 0 25599.32 25716.17 18.68 o
-2 4 0 30877.32 33272.48 35.01 o
-1 5 0 11137.48 11161.17 22.69 o
-3 6 0 10617.63 10608.43 14.19 o
0 6 0 2322.24 2272.94 8.06 o
-2 7 0 2105.79 2143.34 11.76 o
-4 8 0 921.85 967.09 7.55 o
-1 8 0 741.82 860.57 5.38 o
-3 9 0 378.14 449.37 7.59 o
-1 1 1 4565.22 7103.17 5.83 o
0 2 1 13757.60 16508.19 20.44 o
-2 3 1 1516.59 1478.33 6.40 o
-4 4 1 364.99 376.09 3.37 o
-1 4 1 335.94 282.47 10.67 o
-3 5 1 300.34 324.58 5.52 o
0 5 1 124.91 67.81 13.85 o
-5 6 1 237.04 334.04 2.92 o
-2 6 1 35.23 18.62 4.97 o
-7 7 1 2.93 1.78 3.71 o
-4 7 1 9.96 2.40 2.45 o
-1 7 1 16.46 8.95 3.03 o
-6 8 1 1.49 -3.34 3.34 o
-3 8 1 53.71 53.76 2.44 o
-5 9 1 0.86 7.02 4.14 o
0 1 2 19427.29 23605.11 13.77 o
-2 2 2 7893.37 9318.38 10.92 o
-1 3 2 96.55 85.91 1.65 o
-3 4 2 2879.38 3371.24 6.52 o
0 4 2 380.69 406.61 5.82 o
-5 5 2 2.23 7.12 4.02 o
-2 5 2 2631.97 2520.11 12.65 o
-4 6 2 499.66 566.70 3.40 o
-1 6 2 422.60 332.28 3.33 o
-6 7 2 93.87 144.94 3.73 o
-3 7 2 163.34 137.74 3.47 o
0 7 2 148.87 94.26 5.49 o
-5 8 2 113.03 130.70 6.43 o
-2 8 2 23.15 0.59 6.84 o
-4 9 2 27.40 23.99 3.68 o
0 0 3 48920.45 31748.88 14.99 o
-1 2 3 13879.02 16316.14 27.24 o
-3 3 3 25682.84 27002.56 22.82 o
0 3 3 2023.83 2239.16 6.28 o
-2 4 3 12889.66 13672.32 25.11 o
-4 5 3 3814.16 3811.55 7.85 o
-1 5 3 6561.99 6869.33 17.85 o
-6 6 3 876.36 719.10 6.96 o
-3 6 3 3789.76 3895.90 7.33 o
0 6 3 2134.01 2167.96 11.78 o
-5 7 3 1232.31 1141.36 4.84 o
-2 7 3 915.01 1012.26 13.46 o
-7 8 3 475.80 454.74 4.51 o
-4 8 3 503.70 519.97 4.64 o
-1 8 3 343.73 395.97 4.36 o
-6 9 3 311.66 326.23 6.04 o
-3 9 3 175.03 188.09 6.43 o
-1 1 4 12828.85 14124.31 20.29 o
0 2 4 40931.73 44316.80 38.38 o
-2 3 4 1976.33 1990.89 9.98 o
-4 4 4 2471.16 2307.19 6.87 o
-1 4 4 6403.70 6460.17 10.80 o
-3 5 4 1871.26 1697.80 7.60 o
0 5 4 396.91 330.98 4.22 o
-5 6 4 1258.08 1189.56 4.13 o
-2 6 4 800.32 732.73 4.58 o
-7 7 4 76.75 78.68 4.07 o
-4 7 4 401.07 362.97 3.48 o
-1 7 4 197.52 202.00 2.86 o
-6 8 4 18.94 6.30 2.70 o
-3 8 4 255.55 272.82 4.46 o
-5 9 4 15.23 26.60 3.74 o
0 1 5 4490.31 5601.64 6.29 o
-2 2 5 35729.93 42825.06 228.91 o
-1 3 5 6278.83 6384.56 14.01 o
-3 4 5 8863.54 9975.05 11.22 o
-5 5 5 1265.53 1380.12 16.40 o
-2 5 5 3566.92 3438.71 9.28 o
-4 6 5 1355.92 1357.68 11.26 o
-1 6 5 2225.71 2015.17 7.81 o
-6 7 5 817.61 892.45 4.62 o
-3 7 5 620.25 567.03 3.55 o
0 7 5 419.75 346.89 5.77 o
-5 8 5 625.54 690.39 6.20 o
-2 8 5 234.59 182.30 5.09 o
-4 9 5 191.36 189.01 6.33 o
0 0 6 1892.27 1549.83 5.31 o
-1 2 6 12211.02 13428.30 22.27 o
-3 3 6 12872.67 12882.46 11.29 o
0 3 6 2008.79 2220.89 10.51 o
-2 4 6 3282.24 3206.43 8.28 o
-4 5 6 806.33 677.04 3.13 o
-1 5 6 1995.39 2269.57 9.81 o
-6 6 6 477.55 424.34 3.89 o
-3 6 6 362.32 360.71 3.01 o
0 6 6 755.40 907.02 10.86 o
-5 7 6 557.79 505.02 3.88 o
-2 7 6 235.77 307.29 3.63 o
-7 8 6 122.49 87.49 3.13 o
-4 8 6 224.41 254.50 4.98 o
-1 8 6 79.35 112.45 5.62 o
0 2 7 4016.37 4096.09 8.04 o
-2 3 7 366.12 207.18 3.30 o
-4 4 7 1245.96 949.37 5.93 o
-1 4 7 823.05 849.69 5.31 o
-3 5 7 1515.81 1421.97 6.84 o
0 5 7 19.73 22.78 3.47 o
-5 6 7 144.06 110.22 2.25 o
-2 6 7 415.91 447.04 3.52 o
-4 7 7 83.86 75.49 3.22 o
-1 7 7 75.13 121.21 2.69 o
-6 8 7 2.72 -1.77 3.75 o
-3 8 7 24.85 49.10 3.50 o
-5 9 7 3.62 -2.31 2.99 o
0 1 8 41723.13 47196.14 19.03 o
-2 2 8 53397.24 56521.88 31.23 o
-1 3 8 30862.37 31939.06 14.95 o
-3 4 8 14108.39 13959.06 36.37 o
0 4 8 14915.52 14821.38 112.85 o
-5 5 8 5121.32 5196.40 14.52 o
-2 5 8 6722.08 6943.78 15.53 o
-4 6 8 3851.47 3727.15 10.05 o
-1 6 8 3444.42 3533.77 11.63 o
-6 7 8 1595.51 1664.99 7.36 o
-3 7 8 1923.61 1952.59 17.21 o
0 7 8 616.74 656.02 6.19 o
-5 8 8 971.01 1070.48 7.36 o
-2 8 8 625.99 664.09 5.11 o
-4 9 8 375.96 404.59 19.23 o
0 0 9 6233.46 6297.60 16.31 o
-1 2 9 114.23 67.62 6.14 o
0 3 9 202.76 225.39 3.64 o
-2 4 9 182.63 94.00 2.27 o
-4 5 9 34.92 31.56 3.30 o
-1 5 9 32.40 52.83 3.52 o
-3 6 9 13.04 8.59 2.13 o
0 6 9 1.11 -5.67 5.67 o
-5 7 9 55.75 29.11 3.33 o
-2 7 9 4.37 -1.98 3.18 o
-7 8 9 1.16 -5.55 5.88 o
-4 8 9 21.99 4.87 3.87 o
-1 8 9 0.36 -5.93 5.93 o
-1 1 10 449.47 570.91 2.56 o
0 2 10 577.91 755.83 3.42 o
-2 3 10 565.78 750.89 3.38 o
-4 4 10 143.31 146.55 4.01 o
-1 4 10 222.52 273.09 3.03 o
-3 5 10 6.65 8.63 3.18 o
0 5 10 171.41 134.05 4.54 o
-5 6 10 166.02 220.51 3.17 o
-2 6 10 90.32 59.65 3.56 o
-7 7 10 16.14 16.06 5.24 o
-4 7 10 147.10 129.38 3.55 o
-1 7 10 11.92 1.87 3.02 o
-6 8 10 21.02 21.91 2.73 o
-3 8 10 49.62 20.66 3.28 o
0 1 11 28961.12 30672.90 32.26 o
-2 2 11 27357.98 29304.42 32.68 o
-1 3 11 16299.67 16628.48 43.58 o
-3 4 11 8352.35 8087.10 17.53 o
0 4 11 8395.71 8368.56 22.51 o
-5 5 11 4085.54 3833.54 11.25 o
-2 5 11 5206.32 5002.47 14.42 o
-4 6 11 3268.54 3163.08 6.77 o
-1 6 11 2521.52 2585.71 13.42 o
-6 7 11 927.93 876.19 5.30 o
-3 7 11 1942.24 1993.56 10.33 o
0 7 11 444.93 496.55 6.29 o
-5 8 11 674.74 687.26 7.30 o
-2 8 11 452.29 512.69 7.04 o
-1 2 12 940.98 826.56 3.76 o
-3 3 12 619.87 519.23 4.84 o
0 3 12 1622.88 1349.04 6.44 o
-2 4 12 1631.89 1546.41 3.89 o
-4 5 12 335.42 275.18 3.51 o
-1 5 12 425.31 390.17 3.78 o
-6 6 12 125.88 140.51 13.63 o
-3 6 12 186.17 152.49 3.08 o
0 6 12 82.69 110.21 16.74 o
-5 7 12 45.67 41.38 3.12 o
-2 7 12 29.06 27.90 3.83 o
-7 8 12 20.47 35.18 3.02 o
-4 8 12 10.61 23.09 5.35 o
-1 8 12 21.79 33.53 3.72 o
-1 1 13 9380.02 10710.84 11.36 o
0 2 13 8333.33 8760.85 23.44 o
-2 3 13 6554.70 6847.09 6.99 o
-4 4 13 3032.02 3018.09 11.95 o
-1 4 13 2335.33 2069.51 13.22 o
-3 5 13 1461.96 1196.15 63.90 o
0 5 13 1507.48 1296.88 8.81 o
-2 6 13 1219.88 1016.86 16.04 o
-7 7 13 130.41 160.70 4.34 o
-4 7 13 670.98 615.31 5.97 o
-1 7 13 368.63 273.47 3.52 o
-6 8 13 172.01 178.62 4.52 o
-3 8 13 250.97 193.02 4.84 o
0 1 14 6129.36 5515.30 18.50 o
-2 2 14 11469.68 10713.73 15.35 o
-1 3 14 6056.39 6001.26 32.56 o
-3 4 14 3520.20 3368.42 8.26 o
0 4 14 1882.42 2185.36 8.91 o
-5 5 14 1509.71 1309.45 9.81 o
-2 5 14 1162.68 1198.31 8.13 o
-4 6 14 763.19 771.81 4.37 o
-1 6 14 1027.90 1206.01 4.93 o
-6 7 14 223.62 186.75 5.86 o
-3 7 14 583.43 649.49 4.28 o
-5 8 14 240.53 234.56 4.26 o
-2 8 14 152.43 189.86 3.37 o
0 0 15 23140.41 22295.23 27.36 o
-1 2 15 2887.17 2352.04 7.84 o
-3 3 15 1294.22 884.06 5.90 o
0 3 15 1600.56 1402.20 7.57 o
-2 4 15 1932.08 1859.95 13.96 o
-4 5 15 466.76 406.25 3.64 o
-1 5 15 771.43 872.81 4.34 o
-6 6 15 139.04 129.41 4.23 o
-3 6 15 610.43 636.19 4.72 o
0 6 15 38.48 66.71 3.36 o
-5 7 15 114.50 122.09 3.18 o
-2 7 15 34.40 56.78 3.13 o
-4 8 15 15.90 18.49 3.06 o
-1 1 16 6550.30 5274.16 10.68 o
0 2 16 16484.99 15964.91 19.41 o
-2 3 16 9644.43 9053.33 12.25 o
-1 4 16 4778.78 4759.58 15.34 o
-3 5 16 2200.70 2062.79 37.64 o
0 5 16 1952.72 1992.31 8.94 o
-5 6 16 1372.44 1381.65 5.34 o
-2 6 16 1191.87 1259.15 8.99 o
-4 7 16 632.97 663.66 6.79 o
-1 7 16 688.27 698.28 12.01 o
-6 8 16 268.02 302.66 3.65 o
-3 8 16 430.97 461.10 5.39 o
0 1 17 266.21 252.15 4.13 o
-2 2 17 42.90 101.83 14.14 o
-1 3 17 659.97 731.57 6.90 o
-3 4 17 18.61 14.83 3.67 o
0 4 17 41.37 36.90 3.67 o
-5 5 17 236.04 200.53 4.41 o
-2 5 17 24.99 9.52 3.10 o
-4 6 17 2.07 -2.37 3.75 o
-1 6 17 24.57 36.07 3.08 o
-6 7 17 23.02 7.68 2.65 o
-3 7 17 20.11 21.30 3.74 o
0 7 17 28.77 38.87 10.35 o
0 0 18 1328.50 1404.42 23.92 o
-1 2 18 22.93 27.05 4.06 o
-3 3 18 171.61 102.84 4.44 o
0 3 18 1056.77 1063.77 7.75 o
-2 4 18 5.11 28.92 12.88 o
-4 5 18 40.18 40.60 2.74 o
-1 5 18 24.03 22.56 2.25 o
-3 6 18 32.06 22.42 4.44 o
0 6 18 2.62 -0.75 3.85 o
-5 7 18 0.52 1.10 2.85 o
-2 7 18 21.40 -4.24 4.24 o
-4 8 18 10.13 12.69 5.41 o
-1 1 19 13492.71 13391.82 25.74 o
0 2 19 20585.32 20138.96 20.02 o
-2 3 19 6782.67 6294.20 11.64 o
-4 4 19 4406.38 4078.16 11.60 o
-1 4 19 7480.03 7236.01 21.58 o
-3 5 19 3411.88 3184.01 8.37 o
0 5 19 1400.93 1462.98 7.54 o
-5 6 19 1862.37 1846.56 6.48 o
-2 6 19 1442.85 1458.09 10.21 o
-4 7 19 759.20 792.78 5.31 o
-1 7 19 643.48 746.33 6.71 o
0 1 20 95.75 103.50 4.20 o
-2 2 20 1421.29 1240.58 7.65 o
-1 3 20 141.67 183.22 2.38 o
-3 4 20 167.06 133.85 4.30 o
0 4 20 10.39 12.67 2.88 o
-5 5 20 52.87 41.59 3.84 o
-2 5 20 8.39 4.87 2.59 o
-4 6 20 5.50 -3.30 3.30 o
-1 6 20 58.71 50.57 2.95 o
-3 7 20 2.16 -2.55 2.76 o
0 0 21 7767.58 7992.86 19.64 o
-1 2 21 1857.47 1966.29 15.20 o
0 3 21 2730.75 2660.96 9.10 o
-2 4 21 1328.99 1132.07 5.94 o
-4 5 21 821.05 757.03 8.89 o
-1 5 21 399.18 295.05 4.10 o
-6 6 21 288.31 266.95 4.79 o
-3 6 21 634.70 523.01 4.64 o
-5 7 21 110.96 99.85 2.93 o
-2 7 21 171.91 129.17 6.15 o
-1 1 22 7354.39 6968.27 23.51 o
0 2 22 4523.91 4401.10 9.65 o
-2 3 22 1314.06 1166.82 9.73 o
-4 4 22 1150.60 1171.65 9.88 o
-1 4 22 2414.23 2501.33 9.63 o
-3 5 22 2102.47 2172.59 19.46 o
0 5 22 316.48 344.98 8.43 o
-5 6 22 543.95 522.82 5.64 o
-2 6 22 757.83 851.47 10.74 o
-4 7 22 315.47 331.64 3.83 o
-1 7 22 193.39 232.10 5.67 o
0 1 23 270.20 185.15 3.71 o
-2 2 23 2512.62 2392.05 9.13 o
-1 3 23 1348.23 1311.70 8.60 o
-3 4 23 478.96 464.39 3.94 o
0 4 23 551.40 661.82 5.53 o
-5 5 23 162.79 194.37 6.31 o
-2 5 23 16.71 25.25 2.82 o
-4 6 23 20.16 40.49 3.83 o
-1 6 23 142.05 210.96 4.98 o
-3 7 23 24.81 53.62 5.66 o
-1 2 24 2386.13 2287.06 11.34 o
-3 3 24 1229.44 1239.72 7.28 o
0 3 24 783.80 801.31 9.90 o
-2 4 24 1852.40 1807.79 6.98 o
-4 5 24 805.74 829.13 4.56 o
-1 5 24 796.24 795.12 6.72 o
-3 6 24 940.24 973.34 6.07 o
-5 7 24 155.98 174.56 3.53 o
-2 7 24 162.98 179.63 4.70 o
-1 1 25 1146.85 1130.29 7.93 o
-2 3 25 186.57 152.51 2.79 o
-4 4 25 128.20 124.72 6.16 o
-1 4 25 65.35 71.93 5.57 o
-3 5 25 427.96 408.49 4.41 o
0 5 25 77.15 64.75 8.22 o
-5 6 25 8.83 3.29 2.64 o
-2 6 25 134.10 136.58 3.65 o
-4 7 25 39.15 34.66 3.17 o
0 1 26 7.73 9.51 3.78 o
-2 2 26 6.52 5.84 3.69 o
-1 3 26 255.83 219.71 4.42 o
-3 4 26 16.49 7.49 4.02 o
0 4 26 31.47 32.67 4.08 o
-5 5 26 76.43 88.05 5.82 o
-2 5 26 24.03 18.23 2.81 o
-4 6 26 0.97 -1.53 3.11 o
0 0 27 5681.71 5534.83 18.63 o
-1 2 27 3343.50 3279.53 10.28 o
-3 3 27 3633.09 3603.33 12.10 o
0 3 27 1119.88 1197.23 6.92 o
-2 4 27 2106.81 2237.40 7.77 o
-4 5 27 774.28 785.32 6.42 o
-1 5 27 1119.60 1189.13 7.71 o
-3 6 27 609.55 674.27 5.18 o
-1 1 28 7.82 3.13 3.90 o
0 2 28 97.86 98.64 4.77 o
-2 3 28 98.56 89.40 3.22 o
-4 4 28 7.49 2.58 3.82 o
-1 4 28 1.60 -1.53 3.97 o
-3 5 28 3.76 5.44 4.09 o
0 5 28 63.08 47.83 6.09 o
-5 6 28 0.62 7.71 3.71 o
-2 6 28 3.03 9.68 3.89 o
0 1 29 127.95 102.46 3.83 o
-2 2 29 647.78 560.13 6.86 o
-1 3 29 158.27 137.18 6.24 o
-3 4 29 250.83 191.49 3.89 o
-5 5 29 28.87 30.61 3.86 o
-2 5 29 86.74 76.43 4.28 o
-4 6 29 39.39 35.85 3.55 o
0 0 30 1430.11 1649.67 11.74 o
-1 2 30 1623.79 1645.53 8.68 o
-3 3 30 1489.22 1458.79 11.58 o
0 3 30 1033.21 1033.46 14.62 o
-2 4 30 797.05 882.29 5.21 o
-4 5 30 323.72 352.25 3.70 o
-1 5 30 554.73 634.28 6.24 o
-1 1 31 111.11 126.75 4.04 o
-2 3 31 8.53 21.85 2.94 o
-4 4 31 18.19 50.93 5.93 o
-1 4 31 7.45 17.01 4.23 o
-3 5 31 31.97 60.70 4.22 o
0 1 32 898.62 1045.41 5.95 o
-2 2 32 968.72 1074.68 7.58 o
-1 3 32 674.27 673.14 6.42 o
-3 4 32 325.25 347.91 4.04 o
0 4 32 444.99 495.40 8.24 o
-2 5 32 218.35 245.84 5.74 o
0 0 33 372.72 428.01 11.37 o
-1 2 33 405.88 369.51 40.15 o
-3 3 33 239.09 244.23 5.06 o
-2 4 33 141.04 142.66 4.69 o
-1 1 34 5.59 5.79 4.22 o
0 2 34 7.20 24.14 6.04 o
-2 3 34 4.53 11.23 3.51 o
-2 2 35 648.19 739.70 7.76 o
-1 3 35 380.04 392.13 5.67 o
-1 2 36 7.20 9.85 4.11 o
-3 3 36 23.25 28.83 7.21 o
0 2 37 17.04 27.26 6.22 o