#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209681.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_2209681_Fobs
loop_
_publ_author_name
'Teske, Christoph L.'
'Bensch, Wolfgang'
_publ_section_title
;
 TlBiS~2~
;
_journal_coeditor_code           WM2019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i163
_journal_page_last               i165
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.1041
_cell_length_b                   4.1041
_cell_length_c                   21.8723
_exptl_crystal_F_000             588.00
_reflns_d_resolution_high        0.7586
_[local]_cod_data_source_file    wm2019Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' TlBiS2    in R-3m (166) Teske 6.06.06 (IPDS-Daten)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            455.79
_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'
'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 146905.33 136966.56 6043.36 o
0 3 0 53946.36 49112.99 3807.21 o
-2 4 0 35215.75 34333.65 1228.34 o
-1 5 0 11036.69 13545.48 364.03 o
-1 1 1 8.62 240.34 175.19 o
0 2 1 41.51 96.04 159.16 o
-2 3 1 110.24 132.08 69.67 o
-4 4 1 193.16 155.96 82.07 o
-1 4 1 184.75 197.36 54.17 o
-3 5 1 189.58 368.30 75.11 o
0 1 2 111509.52 96705.13 1859.77 o
-2 2 2 64248.27 52813.33 3040.46 o
-1 3 2 39524.18 31684.04 1359.75 o
-3 4 2 16685.10 15986.83 759.71 o
0 4 2 11289.91 12154.38 710.25 o
-2 5 2 7779.19 8260.89 276.13 o
0 0 3 535.54 898.58 341.28 o
-1 2 3 405.14 292.23 95.70 o
-3 3 3 449.99 451.98 67.55 o
0 3 3 449.99 377.85 95.96 o
-2 4 3 429.48 407.30 52.63 o
-4 5 3 305.47 321.41 55.51 o
-1 5 3 305.47 308.25 78.29 o
-1 1 4 207742.47 209178.30 19193.46 o
0 2 4 111633.86 107515.30 1718.51 o
-2 3 4 68036.47 50584.75 1421.27 o
-4 4 4 19467.39 21176.01 590.95 o
-1 4 4 28849.56 27129.11 787.94 o
-3 5 4 13328.03 15042.46 864.20 o
0 1 5 437.16 401.50 127.93 o
-2 2 5 58.72 73.50 82.07 o
-1 3 5 11.62 -6.10 66.29 o
-3 4 5 52.35 114.33 47.57 o
0 4 5 73.11 -7.28 105.25 o
-2 5 5 86.41 17.68 63.59 o
0 0 6 121174.33 127840.27 1301.08 o
-1 2 6 68890.63 67237.01 2530.30 o
-3 3 6 26946.27 22645.54 2094.73 o
0 3 6 26946.27 24901.12 624.85 o
-2 4 6 17760.07 15572.20 401.29 o
-4 5 6 5757.71 6407.92 204.10 o
-1 5 6 5757.71 5765.38 380.89 o
-1 1 7 1308.04 1863.85 163.06 o
0 2 7 1035.35 1055.69 119.07 o
-2 3 7 908.21 710.70 57.08 o
-4 4 7 570.23 537.59 83.81 o
-1 4 7 676.26 560.90 67.62 o
-3 5 7 475.71 600.12 73.98 o
0 1 8 152362.50 188582.56 4816.91 o
-2 2 8 88166.13 92153.37 7110.96 o
-1 3 8 55121.10 48823.57 2609.51 o
-3 4 8 23936.71 22631.44 961.27 o
0 4 8 16262.97 15247.67 1084.63 o
-2 5 8 11192.25 12132.27 865.57 o
0 0 9 1336.47 1671.26 274.07 o
-1 2 9 361.24 204.22 73.92 o
-3 3 9 29.46 24.67 96.27 o
0 3 9 29.46 19.12 117.18 o
-2 4 9 14.77 -51.87 51.87 o
-1 1 10 79050.16 94338.79 1169.39 o
0 2 10 48085.77 49782.13 1014.35 o
-2 3 10 30550.48 25503.09 1395.41 o
-4 4 10 9275.59 8721.67 725.66 o
-1 4 10 13517.68 12282.46 761.85 o
-3 5 10 6452.03 6603.56 330.46 o
0 1 11 1900.87 2511.24 304.96 o
-2 2 11 1509.98 1725.34 102.45 o
-1 3 11 1247.70 1379.77 113.51 o
-3 4 11 840.41 808.69 66.37 o
0 4 11 682.61 622.19 144.84 o
0 0 12 118932.49 126803.22 781.55 o
-1 2 12 71513.07 75805.90 2460.67 o
-3 3 12 29896.35 30175.10 3540.71 o
0 3 12 29896.35 30128.56 1441.97 o
-2 4 12 20102.27 19934.69 1101.70 o
-1 1 13 863.16 908.71 106.97 o
0 2 13 335.84 321.85 87.97 o
-2 3 13 129.65 78.37 69.44 o
-4 4 13 14.57 84.43 86.05 o
-1 4 13 19.37 57.87 75.65 o
0 1 14 58080.67 69443.20 925.79 o
-2 2 14 36648.83 36109.44 537.60 o
-1 3 14 23951.05 23609.52 610.01 o
-3 4 14 10979.74 10752.41 616.63 o
0 4 14 7609.69 6894.75 249.94 o
0 0 15 2184.28 2559.68 198.02 o
-1 2 15 1739.16 1821.57 78.80 o
-3 3 15 1130.43 1115.80 89.44 o
0 3 15 1130.43 1083.58 73.92 o
-2 4 15 905.43 890.35 98.17 o
-1 1 16 59305.71 69789.57 2560.61 o
0 2 16 38159.83 42935.32 1997.57 o
-2 3 16 25285.64 27962.64 786.67 o
-1 4 16 11738.98 12572.99 337.74 o
0 1 17 645.03 773.31 107.58 o
-2 2 17 286.63 328.41 92.78 o
-1 3 17 122.36 139.06 54.81 o
-3 4 17 21.12 62.34 61.91 o
0 0 18 46231.21 43455.73 357.59 o
-1 2 18 30004.22 34031.66 943.93 o
-3 3 18 13609.90 14386.96 562.77 o
0 3 18 13609.90 12907.65 847.72 o
-2 4 18 9390.14 9849.32 610.82 o
-1 1 19 1717.04 1793.99 145.45 o
0 2 19 1378.14 1556.81 106.96 o
-2 3 19 1100.99 1201.15 70.84 o
0 1 20 32612.58 37866.13 622.57 o
-2 2 20 21740.12 25522.32 380.76 o
-1 3 20 14774.25 15352.27 560.51 o
0 0 21 455.88 206.77 173.99 o
-1 2 21 209.46 128.41 54.56 o
-3 3 21 38.16 65.31 104.63 o
0 3 21 38.16 37.85 106.08 o
-1 1 22 25950.05 24859.84 234.06 o
0 2 22 17545.76 18252.50 530.62 o
-2 3 22 12042.47 12133.57 481.13 o
0 1 23 1196.21 1011.18 93.08 o
-2 2 23 960.43 927.19 162.29 o
-1 3 23 767.40 670.64 70.71 o
0 0 24 19078.42 17774.43 223.12 o
-1 2 24 13016.04 14230.23 345.30 o
-1 1 25 125.04 315.50 93.85 o
0 2 25 52.86 136.72 90.80 o
0 1 26 15943.02 13645.27 275.62 o
-2 2 26 11006.92 10339.56 907.27 o
0 0 27 739.68 525.24 166.62 o
-1 1 28 8164.89 7191.62 116.08 o