#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105049.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_2105049_Fobs
loop_
_publ_author_name
'Pavlyuk, Volodymyr'
'Chumak, Ihor'
'Ehrenberg, Helmut'
_publ_section_title
;
 Polymorphism of Li~2~Zn~3~
;
_journal_coeditor_code           BP5039
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               39
_journal_volume                  68
_journal_year                    2012
_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                   4.3861
_cell_length_b                   4.3861
_cell_length_c                   18.7382
_exptl_crystal_F_000             422.64
_reflns_d_resolution_high        0.6804
_cod_data_source_file            bp5039Li2Zn3-LTsup2.hkl
_cod_data_source_block           Li2Zn3-LT
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Li2Zn3_166 in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            265.37
_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 70171.52 74212.05 1849.35 o
0 3 0 28666.97 29314.63 980.98 o
-2 4 0 19522.72 20575.08 640.76 o
-1 5 0 7204.71 7251.67 193.11 o
-3 6 0 4062.26 4159.45 172.57 o
-1 1 1 5559.66 5647.55 171.94 o
0 2 1 3681.35 3690.90 107.20 o
-2 3 1 2634.70 2594.79 58.37 o
-4 4 1 1106.34 1056.25 58.13 o
-1 4 1 1452.09 1327.24 54.38 o
-3 5 1 854.64 847.11 35.86 o
0 5 1 528.17 546.47 46.25 o
-5 6 1 339.49 286.06 59.47 o
-2 6 1 421.57 409.04 48.57 o
0 1 2 616.97 579.77 17.45 o
-2 2 2 412.16 468.62 22.86 o
-1 3 2 287.22 308.88 13.93 o
-3 4 2 140.65 145.18 18.45 o
0 4 2 98.77 95.68 27.21 o
-5 5 2 34.78 -29.62 36.55 o
-2 5 2 69.55 69.06 20.12 o
-4 6 2 24.70 -33.59 29.78 o
-1 6 2 17.57 -59.71 50.19 o
0 0 3 510.25 444.89 21.00 o
-1 2 3 342.64 371.42 13.26 o
-3 3 3 175.51 196.82 20.29 o
0 3 3 175.51 158.90 19.97 o
-2 4 3 125.48 107.22 15.73 o
-4 5 3 46.55 61.18 23.90 o
-1 5 3 46.55 2.63 22.17 o
-3 6 3 24.62 1.84 29.91 o
-1 1 4 248.89 275.48 15.41 o
0 2 4 183.88 210.84 15.46 o
-2 3 4 135.62 136.73 11.95 o
-4 4 4 51.10 18.79 27.43 o
-1 4 4 71.10 71.11 16.71 o
-3 5 4 36.70 36.52 24.51 o
0 5 4 19.04 -13.90 38.06 o
-2 6 4 13.78 -28.57 29.21 o
0 1 5 430.66 411.08 19.31 o
-2 2 5 305.00 333.25 21.70 o
-1 3 5 218.15 244.82 13.75 o
-3 4 5 110.58 109.95 20.46 o
0 4 5 78.68 56.69 25.99 o
-5 5 5 28.59 63.71 73.86 o
-2 5 5 56.04 41.65 21.31 o
-4 6 5 20.49 -34.36 30.34 o
0 0 6 4038.01 4139.60 216.61 o
-1 2 6 2795.22 2848.19 64.44 o
-3 3 6 1530.79 1471.27 112.65 o
0 3 6 1530.79 1546.65 70.79 o
-2 4 6 1163.78 1118.46 46.39 o
-4 5 6 551.90 602.08 43.70 o
-1 5 6 551.90 522.17 30.22 o
-3 6 6 353.18 249.09 39.49 o
-1 1 7 70419.21 65778.60 2178.84 o
0 2 7 43760.24 41853.84 1110.22 o
-2 3 7 28698.50 28831.79 650.23 o
-4 4 7 9823.17 10348.34 399.69 o
-1 4 7 13683.77 13259.14 341.37 o
-3 5 7 7195.37 7431.71 213.41 o
0 5 7 4055.18 3935.61 165.30 o
-2 6 7 3107.08 3006.58 109.92 o
0 1 8 4552.32 4398.96 118.03 o
-2 2 8 3234.61 3300.19 117.81 o
-1 3 8 2364.62 2336.34 55.77 o
-3 4 8 1336.21 1475.41 62.93 o
0 4 8 1026.91 1017.51 64.58 o
-5 5 8 499.24 514.88 78.45 o
-2 5 8 798.93 866.87 53.60 o
-4 6 8 400.23 425.72 45.63 o
0 0 9 449.62 490.83 35.20 o
-1 2 9 319.52 276.20 16.10 o
-3 3 9 159.98 168.83 26.76 o
0 3 9 159.98 183.30 32.93 o
-2 4 9 112.81 92.53 23.23 o
-4 5 9 39.62 6.73 32.68 o
-1 5 9 39.62 34.72 23.88 o
-3 6 9 19.82 -19.68 44.16 o
-1 1 10 350.04 349.95 20.18 o
0 2 10 256.93 264.36 17.98 o
-2 3 10 187.31 214.08 16.54 o
-4 4 10 72.33 65.89 38.10 o
-1 4 10 99.12 65.31 20.72 o
-3 5 10 53.00 46.20 28.75 o
0 5 10 28.91 -27.47 43.45 o
0 1 11 62.29 65.69 12.18 o
-2 2 11 52.33 26.82 21.82 o
-1 3 11 41.19 11.87 16.47 o
-3 4 11 23.13 15.18 24.14 o
0 4 11 16.90 -43.06 33.77 o
-5 5 11 6.34 -4.75 70.33 o
-2 5 11 12.24 -53.97 28.04 o
0 0 12 174.67 219.43 26.51 o
-1 2 12 136.28 114.07 14.85 o
-3 3 12 76.74 38.45 26.78 o
0 3 12 76.74 17.19 37.08 o
-2 4 12 56.47 26.77 25.99 o
-4 5 12 21.91 -40.39 37.56 o
-1 5 12 21.91 -40.58 26.55 o
-1 1 13 1488.27 1461.98 55.22 o
0 2 13 1152.92 1193.65 50.08 o
-2 3 13 900.17 897.93 33.41 o
-4 4 13 449.07 473.83 58.64 o
-1 4 13 561.85 654.02 55.25 o
-3 5 13 361.64 387.63 38.77 o
0 1 14 28888.19 27030.80 991.53 o
-2 2 14 19590.43 20191.99 860.04 o
-1 3 14 13692.79 13472.77 358.42 o
-3 4 14 7175.73 7556.98 240.21 o
0 4 14 5341.48 5241.40 236.24 o
-2 5 14 4036.74 4031.50 128.91 o
0 0 15 2753.08 3174.01 245.07 o
-1 2 15 2064.96 2130.57 62.35 o
-3 3 15 1207.73 1282.66 90.60 o
0 3 15 1207.73 1246.17 70.54 o
-2 4 15 939.29 910.65 80.23 o
-4 5 15 467.84 464.16 68.70 o
-1 5 15 467.84 294.80 66.48 o
-1 1 16 151.86 163.89 26.50 o
0 2 16 111.41 124.76 26.79 o
-2 3 16 80.64 78.30 21.96 o
-4 4 16 29.34 -28.54 49.04 o
-1 4 16 41.29 -11.35 30.55 o
-3 5 16 20.78 8.65 46.10 o
0 1 17 174.08 198.01 53.01 o
-2 2 17 132.04 174.23 47.17 o
-1 3 17 99.38 85.49 21.86 o
-3 4 17 56.00 30.47 38.61 o
0 4 17 42.13 -67.13 43.00 o
-2 5 17 31.82 14.29 43.90 o
0 0 18 6.71 -11.86 43.48 o
-1 2 18 6.67 -33.73 20.01 o
-3 3 18 4.61 -23.71 54.70 o
0 3 18 4.61 -10.54 38.25 o
-2 4 18 3.51 -31.55 36.28 o
-1 1 19 41.61 81.48 32.81 o
0 2 19 33.48 56.92 34.93 o
-2 3 19 26.11 8.78 30.84 o
-4 4 19 11.29 -191.31 108.30 o
-1 4 19 15.08 -79.54 39.47 o
0 1 20 529.97 550.33 46.18 o
-2 2 20 433.82 364.37 53.68 o
-1 3 20 355.21 317.66 59.92 o
-3 4 20 240.03 206.89 64.99 o
0 0 21 9857.87 9657.20 723.34 o
-1 2 21 7181.32 7240.97 224.42 o
-3 3 21 4018.75 4623.98 264.95 o
0 3 21 4018.75 4197.68 235.02 o
-2 4 21 3072.52 3146.34 281.43 o
-1 1 22 1069.40 952.57 63.41 o
0 2 22 845.14 768.55 62.99 o
-2 3 22 672.40 751.88 84.99 o
0 1 23 35.69 38.55 38.88 o
-2 2 23 26.31 123.24 44.89 o
-1 3 23 19.08 5.60 40.55 o
0 0 24 69.71 66.41 70.36 o
-1 2 24 54.52 68.39 32.05 o
-1 1 25 0.02 -36.54 43.23 o
0 2 25 0.03 -1.98 65.12 o
0 1 26 8.06 -34.82 47.02 o
0 0 27 188.71 26.09 93.28 o