#------------------------------------------------------------------------------
#$Date: 2021-03-10 07:54:43 +0200 (Wed, 10 Mar 2021) $
#$Revision: 262962 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022343.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_2022343
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   3.6615
_cell_length_b                   3.6615
_cell_length_c                   5.3577
_exptl_crystal_F_000             124.00
_reflns_d_resolution_high        0.5553
_cod_data_source_file            ep3012IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' NiSe26 in P63/mmc #  194'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            65.65
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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 0 346.56 353.03 5.43 o
0 2 0 152.29 146.40 2.81 o
-1 3 0 69.66 70.76 0.96 o
0 3 0 3029.90 2766.00 30.35 o
-2 4 0 2171.46 2088.85 24.31 o
-1 4 0 18.64 18.79 0.67 o
0 4 0 10.91 10.28 0.86 o
-2 5 0 6.89 8.01 0.74 o
-1 5 0 940.62 928.09 7.79 o
0 5 0 3.29 5.13 1.19 o
-3 6 0 591.31 567.73 8.77 o
-2 6 0 2.43 2.92 0.90 o
-1 6 0 1.85 2.08 1.11 o
0 1 1 2190.70 2191.26 9.90 o
0 2 1 1319.17 1327.02 8.65 o
-1 3 1 926.10 957.93 5.96 o
0 3 1 0.00 0.57 0.27 o
-1 4 1 512.09 530.28 3.36 o
0 4 1 392.56 403.32 3.67 o
-2 5 1 305.62 309.46 2.52 o
-1 5 1 0.00 0.63 0.51 o
0 5 1 193.17 200.53 3.15 o
-2 6 1 156.57 156.70 1.95 o
-1 6 1 128.40 126.96 2.12 o
0 1 2 4037.00 3829.64 19.47 o
0 2 2 2424.37 2372.94 12.05 o
-1 3 2 1603.75 1574.09 6.03 o
0 3 2 82.99 91.19 1.10 o
-2 4 2 74.71 77.63 1.17 o
-1 4 2 812.99 802.46 4.93 o
0 4 2 607.28 599.17 7.15 o
-2 5 2 464.45 452.30 3.47 o
-1 5 2 45.55 45.39 0.99 o
0 5 2 287.44 285.03 3.90 o
-3 6 2 32.01 30.35 1.63 o
-2 6 2 231.31 229.01 3.05 o
-1 6 2 188.42 183.55 2.96 o
0 1 3 1267.57 1357.54 11.86 o
0 2 3 885.75 937.25 7.96 o
-1 3 3 649.20 675.75 4.56 o
0 3 3 0.00 0.96 0.39 o
-1 4 3 373.76 370.82 3.07 o
0 4 3 290.70 299.83 3.83 o
-2 5 3 229.36 226.41 2.25 o
-1 5 3 0.00 0.90 0.57 o
0 5 3 148.54 144.62 3.08 o
-2 6 3 121.73 115.24 2.31 o
0 0 4 4310.01 4184.85 48.11 o
0 1 4 95.20 88.87 1.55 o
-1 2 4 2924.90 2915.69 51.66 o
0 2 4 48.84 49.95 0.88 o
-1 3 4 27.28 27.36 0.51 o
0 3 4 1532.93 1567.27 19.44 o
-2 4 4 1157.13 1166.45 15.07 o
-1 4 4 10.65 11.94 0.52 o
0 4 4 7.31 7.52 0.78 o
-2 5 4 5.25 5.61 0.63 o
-1 5 4 558.03 558.16 7.27 o
0 5 4 2.99 3.64 1.03 o
-3 6 4 368.72 387.49 10.17 o
0 1 5 591.59 566.23 7.93 o
0 2 5 443.54 451.60 9.08 o
-1 3 5 338.89 357.02 4.94 o
0 3 5 0.00 -0.10 0.71 o
-1 4 5 207.17 221.90 3.87 o
0 4 5 165.39 168.93 4.80 o
-2 5 5 133.72 137.98 1.95 o
-1 5 5 0.00 0.70 0.74 o
0 0 6 32.91 34.48 1.81 o
0 1 6 778.15 744.21 5.03 o
-1 2 6 30.53 31.89 0.95 o
0 2 6 576.18 537.98 6.34 o
-1 3 6 437.55 418.95 4.78 o
0 3 6 23.20 22.28 1.35 o
-2 4 6 19.78 20.62 1.22 o
-1 4 6 267.89 265.49 4.97 o
0 4 6 214.69 218.07 5.88 o
-2 5 6 174.26 176.67 3.79 o
0 1 7 226.56 220.72 2.19 o
0 2 7 177.93 179.90 2.50 o
-1 3 7 141.67 141.22 1.70 o
0 3 7 0.00 -0.07 0.98 o
-1 4 7 93.29 87.41 1.72 o
0 0 8 599.71 554.62 10.19 o
0 1 8 13.38 15.30 0.73 o
-1 2 8 474.71 488.98 7.25 o
0 2 8 10.11 9.71 0.81 o
-1 3 8 7.80 8.59 0.64 o
0 3 8 310.11 317.25 4.13 o
0 1 9 75.47 75.52 1.45 o
0 2 9 62.13 64.71 1.58 o