#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206574.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_2206574_Fobs
loop_
_publ_author_name
'Jongen, Liesbet'
'Meyer, Gerd'
_publ_section_title
;
 Yttrium triiodide, YI~3~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i151
_journal_page_last               i152
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.4864
_cell_length_b                   7.4864
_cell_length_c                   20.8799
_exptl_crystal_F_000             1188.00
_reflns_d_resolution_high        0.8113
_[local]_cod_data_source_file    wm6075Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' LJ198B'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            834.17
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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 47870.16 53395.75 1320.42 o
0 3 0 585883.44 661253.94 1849.05 o
-2 4 0 21513.59 25081.43 742.71 o
-4 5 0 13214.30 14556.13 692.99 o
-1 5 0 12961.11 14504.54 460.87 o
-3 6 0 208693.14 231788.38 8176.49 o
0 6 0 134373.80 134959.56 13683.88 o
-5 7 0 3510.38 4542.74 267.97 o
-2 7 0 3680.34 4434.25 310.86 o
-7 8 0 1878.72 1568.16 216.23 o
-4 8 0 3442.43 3592.84 206.35 o
-1 8 0 1682.01 1606.03 210.80 o
-6 9 0 40694.08 35480.94 2506.22 o
-3 9 0 40709.73 34718.04 4352.59 o
-1 1 1 16372.98 17791.47 467.26 o
-3 2 1 1157.23 1065.23 78.83 o
0 2 1 959.41 909.23 94.80 o
-5 3 1 392.25 552.85 77.57 o
-2 3 1 13379.73 13869.75 407.26 o
1 3 1 22855.44 24770.44 809.54 o
-7 4 1 10030.36 10011.07 575.54 o
-4 4 1 11826.83 12518.73 327.28 o
-1 4 1 4643.41 4754.13 121.58 o
2 4 1 617.58 811.78 80.62 o
-9 5 1 118.01 187.79 91.69 o
-6 5 1 26.09 102.73 75.07 o
-3 5 1 576.48 775.97 76.63 o
0 5 1 1233.71 1336.52 87.46 o
3 5 1 546.97 604.87 80.22 o
-8 6 1 165.64 232.15 91.51 o
-5 6 1 4889.77 5380.54 289.80 o
-2 6 1 15122.47 15611.39 560.20 o
1 6 1 12511.53 13503.09 1138.84 o
-7 7 1 3134.74 2864.28 386.38 o
-4 7 1 2437.91 2512.14 102.54 o
-1 7 1 866.67 859.28 98.75 o
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-3 8 1 1421.72 1282.55 170.35 o
-5 9 1 4755.74 4044.88 385.63 o
0 1 2 13158.53 12963.08 222.54 o
-2 2 2 2549.58 2587.12 76.26 o
1 2 2 263.17 292.21 77.37 o
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2 3 2 1885.39 2114.86 81.02 o
-6 4 2 208.76 247.66 82.92 o
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0 4 2 8604.19 8456.41 429.50 o
3 4 2 10894.69 11450.13 393.71 o
-8 5 2 17.99 75.87 95.25 o
-5 5 2 32.43 116.54 74.58 o
-2 5 2 71.03 126.56 76.84 o
1 5 2 159.28 150.46 76.89 o
4 5 2 135.91 107.60 99.65 o
-7 6 2 14312.15 12450.69 1153.10 o
-4 6 2 16847.49 17653.50 574.33 o
-1 6 2 6071.92 5858.14 465.27 o
2 6 2 471.53 416.07 88.11 o
-6 7 2 99.36 190.03 79.79 o
-3 7 2 522.20 570.89 82.74 o
0 7 2 2582.83 2299.21 331.86 o
-5 8 2 157.30 138.01 82.70 o
-2 8 2 59.30 118.16 93.51 o
-4 9 2 4768.39 4438.40 581.95 o
0 0 3 39559.73 34588.92 1405.63 o
1 1 3 237237.02 229742.14 16751.03 o
-1 2 3 695834.75 650816.19 18157.52 o
2 2 3 362809.56 379700.00 10664.86 o
-3 3 3 19680.55 19455.35 1473.55 o
0 3 3 19515.94 18180.14 949.43 o
3 3 3 7105.95 9423.60 587.57 o
-5 4 3 68776.80 76400.97 2481.51 o
-2 4 3 120405.48 122893.75 3793.22 o
1 4 3 68389.65 66293.93 5288.39 o
4 4 3 15172.18 15069.73 655.43 o
-7 5 3 90016.84 96197.48 3209.99 o
-4 5 3 214863.53 232892.02 4924.40 o
-1 5 3 215342.84 223552.88 7572.38 o
2 5 3 90405.44 95120.03 3913.96 o
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0 6 3 5637.67 6975.25 646.24 o
3 6 3 1493.89 1444.91 210.05 o
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-5 7 3 27729.55 28673.34 967.99 o
-2 7 3 27421.31 27982.36 1699.94 o
1 7 3 10130.90 9268.55 1014.26 o
-7 8 3 39291.44 36535.42 3253.83 o
-4 8 3 57331.20 58094.25 3225.04 o
-1 8 3 39743.14 40650.33 4463.46 o
-6 9 3 3240.89 2738.84 263.46 o
-3 9 3 3064.45 2371.76 367.38 o
-1 1 4 5027.08 4283.72 173.66 o
-3 2 4 993.13 1083.64 81.21 o
0 2 4 15774.62 15108.47 269.71 o
-5 3 4 14128.15 15001.51 338.61 o
-2 3 4 15900.24 14862.28 846.93 o
1 3 4 6247.73 6175.19 198.06 o
-7 4 4 1386.04 1401.74 83.96 o
-4 4 4 188.42 194.86 70.64 o
-1 4 4 880.58 851.49 78.87 o
2 4 4 1434.67 1604.93 89.77 o
-9 5 4 372.77 133.07 103.56 o
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-3 5 4 6179.28 6326.05 144.60 o
0 5 4 11906.90 12698.57 812.32 o
3 5 4 6104.94 5390.42 531.13 o
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-2 6 4 7310.83 7414.01 325.07 o
1 6 4 3414.01 3188.30 240.39 o
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-1 7 4 2928.66 2751.43 288.00 o
-6 8 4 1738.73 1504.71 178.94 o
-3 8 4 4945.04 4831.81 439.31 o
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0 1 5 3367.21 2774.83 136.74 o
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1 2 5 2122.74 2034.85 112.78 o
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2 3 5 15443.79 14906.95 599.48 o
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0 4 5 31.77 55.56 92.09 o
3 4 5 115.23 90.83 96.34 o
-8 5 5 9024.65 8906.58 852.17 o
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-2 5 5 9105.50 8543.10 426.96 o
1 5 5 521.56 703.14 95.12 o
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2 6 5 4764.10 4572.08 512.80 o
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-3 7 5 610.29 524.14 88.04 o
0 7 5 21.86 134.11 97.02 o
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0 0 6 365852.59 325258.88 17569.84 o
1 1 6 250216.78 239113.23 13439.71 o
-1 2 6 243242.22 234156.47 3975.13 o
2 2 6 135267.44 146122.08 4247.82 o
-3 3 6 181388.00 182175.77 6415.22 o
0 3 6 181291.25 181178.34 5974.80 o
3 3 6 63301.85 71093.48 2714.52 o
-5 4 6 84109.24 90550.88 2383.65 o
-2 4 6 135773.34 132198.27 2750.22 o
1 4 6 84615.67 89794.79 8170.99 o
4 4 6 25151.57 26057.05 1726.43 o
-7 5 6 35699.24 38239.01 1209.27 o
-4 5 6 87566.77 91783.87 2596.87 o
-1 5 6 86908.76 91974.91 2524.81 o
2 5 6 35156.62 41885.64 2684.86 o
-6 6 6 40039.70 43192.87 3820.71 o
-3 6 6 65013.50 68304.73 2765.79 o
0 6 6 39866.15 39197.79 4320.25 o
-8 7 6 16121.40 16995.07 1847.68 o
-5 7 6 32924.11 33327.73 1136.86 o
-2 7 6 33342.10 32345.78 1825.47 o
1 7 6 16607.98 16337.28 2073.20 o
-7 8 6 19164.47 17895.98 2223.76 o
-4 8 6 28691.36 27735.29 1569.97 o
-1 8 6 18503.17 18687.72 2299.03 o
-1 1 7 3931.62 3245.65 95.86 o
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0 2 7 12989.55 12288.22 449.68 o
-5 3 7 4781.59 5221.08 192.21 o
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-6 5 7 6839.24 7454.41 286.93 o
-3 5 7 13654.88 13546.87 640.88 o
0 5 7 11472.54 11066.12 1851.37 o
3 5 7 4425.35 4234.71 441.02 o
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-5 6 7 32.00 132.12 91.87 o
-2 6 7 1575.34 1613.20 131.87 o
1 6 7 2236.44 2201.01 301.43 o
-7 7 7 59.12 148.21 107.83 o
-4 7 7 1169.33 1245.00 79.96 o
-1 7 7 2318.52 2187.93 235.39 o
-6 8 7 4497.87 3933.52 335.64 o
-3 8 7 6899.89 6035.97 485.70 o
0 1 8 4032.24 3445.75 132.90 o
-2 2 8 6891.82 6165.00 241.10 o
1 2 8 13208.85 12848.68 571.32 o
-4 3 8 590.31 790.00 73.47 o
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2 3 8 1560.64 1662.36 122.15 o
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0 4 8 778.17 835.81 78.42 o
3 4 8 628.27 535.03 102.24 o
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1 5 8 7016.64 7088.08 639.77 o
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2 6 8 417.04 432.25 104.30 o
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0 7 8 126.90 153.50 85.91 o
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4 4 9 42582.55 42429.64 3551.72 o
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-1 4 10 15380.42 15809.78 391.03 o
2 4 10 9911.88 9810.79 344.01 o
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0 5 10 677.63 625.76 82.28 o
3 5 10 641.64 743.24 88.93 o
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1 6 10 318.82 357.34 94.00 o
-7 7 10 2882.53 2475.40 173.26 o
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-1 7 10 9852.75 7865.79 1203.89 o
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-1 3 11 1232.14 1125.26 80.85 o
2 3 11 493.75 635.86 80.94 o
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0 4 11 7730.81 7669.54 317.14 o
3 4 11 3220.87 3151.57 179.92 o
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1 5 11 1149.83 1077.25 122.90 o
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-1 6 11 103.29 189.54 91.40 o
2 6 11 256.90 221.04 90.57 o
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0 7 11 2501.86 2586.56 269.77 o
-5 8 11 993.91 589.30 96.53 o
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0 0 12 420602.25 391910.06 8896.91 o
1 1 12 19677.09 18680.27 730.74 o
-1 2 12 16982.75 16627.46 453.83 o
2 2 12 10214.64 11054.35 578.53 o
-3 3 12 254561.72 262897.53 7776.08 o
0 3 12 254393.45 256178.00 10188.99 o
3 3 12 104109.48 105682.53 5775.99 o
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1 4 12 6040.44 6136.49 249.52 o
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-4 5 12 7286.49 7502.48 380.62 o
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2 5 12 2381.75 2555.39 201.59 o
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-2 3 13 7605.58 7528.22 310.91 o
1 3 13 11166.53 11642.85 485.94 o
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2 4 13 49.51 105.98 87.85 o
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-1 3 14 6433.90 6248.43 204.20 o
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1 4 15 24831.41 23028.25 1113.84 o
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-1 3 17 1336.29 1397.43 83.16 o
2 3 17 4352.19 4499.05 395.92 o
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0 4 17 108.95 174.95 85.60 o
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1 5 17 562.08 552.02 133.66 o
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0 0 18 67109.77 67794.69 2070.00 o
1 1 18 51109.91 50456.53 1353.00 o
-1 2 18 46915.49 44666.46 1835.28 o
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0 3 18 42393.39 40929.34 1643.10 o
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0 2 19 2016.48 2201.76 78.03 o
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-2 3 19 21.39 154.57 79.79 o
1 3 19 239.56 270.78 87.09 o
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2 4 19 2875.53 2750.74 238.03 o
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0 5 19 1983.73 1819.10 193.34 o
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0 1 20 749.25 697.60 67.51 o
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1 2 20 2739.98 2888.90 179.22 o
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-1 3 20 23.67 91.66 81.19 o
2 3 20 19.69 150.77 104.98 o
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0 4 20 397.99 417.58 85.62 o
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0 0 21 3859.82 4109.44 163.83 o
1 1 21 63363.81 62788.72 2086.70 o
-1 2 21 23665.99 24391.29 753.97 o
2 2 21 14790.99 14566.12 1071.03 o
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0 3 21 2318.28 2936.34 215.66 o
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-2 4 21 44400.05 45804.13 2847.18 o
1 4 21 30297.43 30589.14 1799.80 o
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-1 5 21 9608.92 9298.46 518.69 o
-1 1 22 1411.60 1421.47 86.85 o
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0 2 22 21.60 89.44 67.78 o
-2 3 22 188.92 204.87 71.84 o
1 3 22 1093.31 1067.63 86.14 o
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-1 4 22 2782.10 3159.58 192.33 o
0 1 23 881.19 993.70 67.05 o
-2 2 23 10.38 101.48 67.26 o
1 2 23 196.97 243.82 73.60 o
-1 3 23 319.45 380.61 69.80 o
0 0 24 51175.38 51414.38 2331.91 o
1 1 24 2761.00 2927.09 175.73 o
-1 2 24 2063.41 2018.04 166.28 o
-1 1 25 497.50 421.78 65.13 o