#------------------------------------------------------------------------------
#$Date: 2021-03-10 07:54:43 +0200 (Wed, 10 Mar 2021) $
#$Revision: 262962 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022342.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_2022342
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.0281
_cell_length_b                   6.0281
_cell_length_c                   7.2488
_exptl_crystal_F_000             456.00
_reflns_d_resolution_high        0.7833
_cod_data_source_file            ep3012Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' NiSe4 in R32 #  155'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            226.80
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'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 1 0 27645.81 26342.72 141.60 o
-1 2 0 30561.59 29420.29 157.25 o
2 2 0 5941.54 6214.77 43.26 o
0 3 0 34636.64 32926.27 103.66 o
3 3 0 9172.52 8968.46 96.21 o
-2 4 0 6098.86 6509.73 43.83 o
1 4 0 22890.45 22248.51 156.86 o
-1 5 0 22822.33 22131.87 158.79 o
2 5 0 5379.04 5239.90 68.12 o
-3 6 0 7976.57 7915.78 119.82 o
0 6 0 2672.13 2672.64 44.09 o
-2 7 0 6228.79 6078.00 82.95 o
-1 1 1 4539.17 5111.67 28.83 o
-3 2 1 19329.70 19197.94 83.96 o
0 2 1 5683.55 6236.94 26.56 o
-5 3 1 8839.42 8885.73 72.76 o
-2 3 1 19175.33 19362.93 71.29 o
1 3 1 1565.85 1663.80 13.10 o
-7 4 1 323.98 310.31 19.24 o
-4 4 1 16260.56 16050.24 94.30 o
-1 4 1 1561.04 1654.00 12.39 o
2 4 1 1660.47 1748.89 30.60 o
-6 5 1 4776.13 4888.67 68.32 o
-3 5 1 8929.98 9209.21 74.66 o
0 5 1 1378.83 1368.39 25.45 o
-5 6 1 4718.00 4774.86 71.38 o
-2 6 1 1665.90 1800.10 33.15 o
1 6 1 4208.55 4141.37 122.62 o
-4 7 1 325.01 324.22 16.89 o
-1 7 1 4158.67 4215.30 315.00 o
0 1 2 8754.31 9422.73 34.53 o
-2 2 2 44375.27 39761.95 168.72 o
1 2 2 51436.93 45867.86 180.28 o
-4 3 2 5344.75 5466.17 34.85 o
-1 3 2 49153.57 44263.85 176.30 o
2 3 2 26068.53 25250.86 234.69 o
-6 4 2 14856.91 14712.23 148.36 o
-3 4 2 5297.25 5548.65 33.32 o
0 4 2 355.20 384.85 10.00 o
3 4 2 3126.15 3099.30 54.61 o
-5 5 2 2840.59 2965.51 39.00 o
-2 5 2 27406.12 26694.52 213.30 o
1 5 2 16603.02 16455.01 198.84 o
-4 6 2 14940.37 14900.13 153.46 o
-1 6 2 15717.91 15445.38 141.59 o
-3 7 2 3152.51 3123.87 62.31 o
0 0 3 50440.05 41508.78 253.43 o
1 1 3 13722.38 14019.19 66.60 o
-1 2 3 14160.02 14477.84 52.61 o
2 2 3 550.65 573.67 9.49 o
-3 3 3 4177.25 4502.81 25.58 o
0 3 3 4364.34 4679.92 26.42 o
3 3 3 5009.02 4998.09 62.96 o
-5 4 3 3523.77 3598.38 38.86 o
-2 4 3 574.75 601.41 9.55 o
1 4 3 3384.83 3558.52 43.17 o
-7 5 3 2993.24 2850.86 68.62 o
-4 5 3 3509.79 3626.97 40.64 o
-1 5 3 3377.23 3520.84 37.60 o
-6 6 3 240.13 223.00 16.67 o
-3 6 3 4814.79 4820.37 62.22 o
0 6 3 155.44 146.35 13.53 o
-5 7 3 3138.35 3085.32 80.38 o
-2 7 3 3025.61 2672.76 393.46 o
-1 1 4 35281.87 32561.58 133.29 o
-3 2 4 12249.17 12238.79 58.38 o
0 2 4 5255.35 5564.90 27.65 o
-5 3 4 8824.18 8997.81 94.94 o
-2 3 4 13926.39 14212.67 67.56 o
1 3 4 19489.09 19287.13 133.79 o
-4 4 4 43017.91 40361.06 309.98 o
-1 4 4 19561.58 19545.68 155.83 o
2 4 4 2355.83 2376.22 50.15 o
-6 5 4 4799.46 4773.70 61.63 o
-3 5 4 7749.78 7707.12 77.43 o
0 5 4 14425.41 14156.74 154.53 o
-5 6 4 5528.97 5552.61 65.15 o
-2 6 4 2289.68 2346.64 41.75 o
0 1 5 168.91 264.94 14.72 o
-2 2 5 6508.98 6868.14 36.73 o
1 2 5 12909.04 13243.92 89.38 o
-4 3 5 31.03 41.46 6.79 o
-1 3 5 12460.13 12576.68 74.16 o
2 3 5 6944.12 7040.80 73.70 o
-6 4 5 2378.31 2417.15 43.69 o
-3 4 5 26.10 45.07 7.05 o
0 4 5 5257.02 5272.55 52.40 o
-5 5 5 71.39 83.24 10.93 o
-2 5 5 7232.80 7355.23 78.68 o
1 5 5 4462.74 4336.23 204.73 o
-4 6 5 2398.22 2467.87 44.35 o
-1 6 5 4249.81 3636.12 209.08 o
0 0 6 644.75 702.48 22.38 o
1 1 6 24346.67 23789.71 157.35 o
-1 2 6 23143.19 22807.61 128.92 o
2 2 6 13050.25 12766.30 89.04 o
-3 3 6 3273.45 3266.79 38.77 o
0 3 6 3045.86 3134.56 39.57 o
-5 4 6 1555.49 1564.50 28.89 o
-2 4 6 12976.89 12681.52 90.84 o
1 4 6 1686.36 1731.67 36.16 o
-4 5 6 1612.91 1635.95 31.83 o
-1 5 6 1700.98 1802.65 41.67 o
-1 1 7 5807.81 6145.06 52.74 o
-3 2 7 3773.65 3804.74 41.40 o
0 2 7 42.37 59.82 8.31 o
-5 3 7 2814.16 2759.23 83.02 o
-2 3 7 4177.03 4254.77 46.30 o
1 3 7 3570.86 3606.17 53.78 o
-4 4 7 12400.81 12153.07 85.45 o
-1 4 7 3594.63 3660.67 52.24 o
-3 5 7 2508.60 2815.38 268.60 o
0 1 8 10748.70 10383.12 97.14 o
-2 2 8 1507.08 1519.07 32.02 o
1 2 8 4238.14 4144.33 51.87 o
-1 3 8 4935.32 4899.73 61.03 o
0 0 9 1590.16 1458.54 53.91 o