#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202293.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_2202293_Fobs
loop_
_publ_author_name
'Salyer, Pamela A.'
'Barker, Marten G.'
'Gregory, Duncan H.'
'Jones, Martin O.'
'Wilson, Claire'
_publ_section_title
;
 Li~0.7~NbS~2~: structural effects of increased alkali metal content
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i112
_journal_page_last               i115
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   3.3572
_cell_length_b                   3.3572
_cell_length_c                   12.9116
_exptl_crystal_F_000             150.20
_reflns_d_resolution_high        0.7368
_[local]_cod_data_source_file    br6107Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s2nbli in P6(3)/mmc'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            87.39
_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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 1710.71 1751.62 8.04 o
-1 2 0 7637.10 7691.66 39.81 o
0 2 0 987.15 994.05 9.10 o
-1 3 0 653.87 657.19 7.32 o
0 3 0 3697.73 3725.38 26.15 o
-2 4 0 2865.61 2863.43 30.75 o
-1 4 0 382.07 370.43 7.27 o
0 1 1 862.13 956.32 4.61 o
0 2 1 413.03 416.79 4.12 o
-1 3 1 295.16 294.01 3.30 o
0 3 1 0.00 10.22 1.35 o
-1 4 1 175.61 177.42 3.71 o
0 0 2 5229.58 4714.48 37.18 o
0 1 2 3302.81 3405.84 9.83 o
-1 2 2 2364.96 2435.03 10.84 o
0 2 2 1843.94 1888.20 10.14 o
-1 3 2 1286.98 1296.33 7.72 o
0 3 2 1175.38 1178.21 11.06 o
-2 4 2 929.25 926.04 11.41 o
-1 4 2 789.41 771.51 7.95 o
0 1 3 615.16 686.37 3.88 o
0 2 3 327.58 347.96 4.03 o
-1 3 3 238.14 242.34 3.16 o
0 3 3 0.00 5.01 1.26 o
-1 4 3 142.35 147.90 3.65 o
0 0 4 307.96 274.09 6.14 o
0 1 4 6179.58 6168.91 16.90 o
-1 2 4 237.68 251.78 2.94 o
0 2 4 3616.14 3695.56 19.31 o
-1 3 4 2572.88 2550.09 11.70 o
0 3 4 102.14 102.18 3.50 o
-2 4 4 81.26 89.43 4.11 o
-1 4 4 1545.99 1509.43 12.51 o
0 1 5 656.74 682.41 4.31 o
0 2 5 404.03 393.87 4.58 o
-1 3 5 300.94 297.08 3.78 o
0 3 5 0.00 2.22 1.13 o
-1 4 5 181.24 183.56 4.67 o
0 0 6 2345.50 2202.41 23.47 o
0 1 6 2543.56 2582.07 10.88 o
-1 2 6 1405.64 1430.82 9.76 o
0 2 6 1644.87 1645.37 11.17 o
-1 3 6 1222.12 1212.55 8.55 o
0 3 6 782.02 779.14 10.52 o
-2 4 6 629.67 634.16 11.26 o
-1 4 6 775.99 760.37 15.23 o
0 1 7 300.81 285.49 3.11 o
0 2 7 208.24 209.21 3.54 o
-1 3 7 158.39 155.61 2.99 o
0 3 7 0.00 2.69 1.41 o
-1 4 7 96.21 92.10 11.50 o
0 0 8 6971.76 6324.84 87.34 o
0 1 8 932.08 929.84 7.05 o
-1 2 8 4628.06 4560.37 24.36 o
0 2 8 624.06 618.49 6.61 o
-1 3 8 465.63 453.71 5.42 o
0 3 8 2676.47 2586.38 24.09 o
0 1 9 450.01 436.38 4.78 o
0 2 9 333.86 333.42 4.98 o
-1 3 9 257.45 257.92 4.06 o
0 3 9 0.00 9.29 2.04 o
0 0 10 2088.21 2043.86 26.94 o
0 1 10 1188.95 1181.75 8.43 o
-1 2 10 1518.18 1520.93 12.89 o
0 2 10 889.13 888.52 9.84 o
-1 3 10 704.43 706.74 7.24 o
0 3 10 948.01 944.30 15.40 o
0 1 11 147.16 138.72 3.22 o
0 2 11 112.69 111.77 3.60 o
-1 3 11 87.65 91.14 2.80 o
0 0 12 144.10 145.68 7.85 o
0 1 12 2251.79 2227.17 13.76 o
-1 2 12 104.48 108.71 3.59 o
0 2 12 1728.96 1748.68 15.71 o
-1 3 12 1363.30 1363.47 12.40 o
0 1 13 308.65 309.04 5.23 o
0 2 13 239.59 250.25 6.58 o
-1 3 13 187.58 208.88 11.71 o
0 0 14 558.09 557.96 16.66 o
0 1 14 1027.63 1049.22 10.29 o
-1 2 14 449.25 449.48 8.90 o
0 2 14 824.76 829.70 12.39 o
0 1 15 65.44 74.92 3.69 o
0 0 16 2184.42 2218.64 36.50 o
0 1 16 327.41 336.39 7.29 o