#------------------------------------------------------------------------------
#$Date: 2016-04-02 20:34:39 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180772 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/93/2009318.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_2009318_Fobs
loop_
_publ_author_name
'Kadir, K.'
'Yamamoto, H.'
'Sakai, T.'
'Uehara, I.'
'Kanehisa, N.'
'Kai, Y.'
'Eriksson, L.'
_publ_section_title
;
LaMg~2~Ni~9~, an example of the new AB~2~C~9~ structure
type
;
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first IUC9900152
_journal_volume 55
_journal_year 1999
_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 4.9241
_cell_length_b 4.9241
_cell_length_c 23.8751
_exptl_crystal_F_000 999.00
_reflns_d_resolution_high 0.7719
_cod_data_source_file qb0128sup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' La Mg2 Ni9 from Karim, rerefinement started 990119'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 639.80
_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, x-y, z'
'-x+y, 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+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, 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+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -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+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -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+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -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 58267.18 62370.95 361.96 o
0 3 0 32166.55 37055.18 1862.56 o
-2 4 0 254088.66 242783.88 1077.02 o
-1 5 0 12361.07 13459.01 393.56 o
-3 6 0 7701.72 8497.80 709.58 o
-1 1 1 8455.72 8526.41 108.96 o
0 2 1 123572.52 141679.91 825.33 o
-2 3 1 4270.92 3728.90 134.45 o
-4 4 1 50153.57 54549.47 2889.76 o
-1 4 1 1929.12 1837.06 109.00 o
-3 5 1 585.43 604.09 216.50 o
0 5 1 656.36 796.79 103.18 o
-2 6 1 27123.51 27024.98 503.56 o
0 1 2 3444.77 3623.40 110.66 o
-2 2 2 84308.21 81119.20 946.53 o
-1 3 2 3138.48 4047.39 261.36 o
-3 4 2 1643.25 1566.67 95.77 o
0 4 2 34792.52 39065.46 679.46 o
-5 5 2 2304.33 2035.54 117.98 o
-2 5 2 1143.72 1367.73 129.01 o
-4 6 2 19356.39 17496.90 1615.32 o
0 0 3 26783.96 15562.13 331.30 o
-1 2 3 21665.29 21576.02 865.91 o
-3 3 3 13383.42 12344.39 235.50 o
0 3 3 9327.90 9498.35 292.97 o
-2 4 3 6510.20 6753.68 198.69 o
-4 5 3 3866.19 4232.96 244.50 o
-1 5 3 5655.92 6438.96 440.94 o
-3 6 3 3307.07 3379.17 331.10 o
-1 1 4 30773.94 30174.72 1050.12 o
0 2 4 13659.59 16012.52 300.44 o
-2 3 4 15091.05 15658.92 363.32 o
-4 4 4 3835.97 3726.56 173.29 o
-1 4 4 12287.06 12288.01 267.67 o
-3 5 4 9710.09 10063.95 371.95 o
0 5 4 5168.42 4745.23 306.70 o
-2 6 4 1531.22 1821.66 119.92 o
0 1 5 13416.16 13309.21 243.62 o
-2 2 5 105050.66 107443.80 3477.59 o
-1 3 5 8653.55 9572.20 200.58 o
-3 4 5 6255.89 6669.19 1118.71 o
0 4 5 36456.41 36496.61 674.30 o
-5 5 5 3608.19 2936.13 197.41 o
-2 5 5 3918.68 4524.14 191.63 o
-4 6 5 17653.30 17642.10 939.39 o
0 0 6 1174.07 2227.63 188.56 o
-1 2 6 209522.41 197231.73 1540.76 o
-3 3 6 114569.06 109452.61 2868.34 o
0 3 6 116982.41 115671.33 1007.50 o
-2 4 6 713.02 924.16 62.26 o
-4 5 6 51826.90 49996.90 2293.09 o
-1 5 6 50720.20 51367.14 622.76 o
-3 6 6 38217.12 37742.81 759.60 o
-1 1 7 24639.01 22499.44 3435.92 o
0 2 7 54460.67 59621.06 626.31 o
-2 3 7 16547.97 17662.28 799.23 o
-4 4 7 19048.14 18065.61 613.32 o
-1 4 7 10894.19 11228.30 263.48 o
-3 5 7 6578.35 7089.02 254.93 o
0 5 7 6487.74 5450.93 342.31 o
-2 6 7 9443.20 9414.45 417.22 o
0 1 8 46483.17 45906.18 569.75 o
-2 2 8 2.70 -86.52 86.52 o
-1 3 8 24572.99 26187.43 655.88 o
-3 4 8 19215.32 18671.14 891.68 o
0 4 8 87.71 157.29 82.38 o
-5 5 8 7973.19 6461.19 264.78 o
-2 5 8 14971.11 15417.30 347.54 o
-4 6 8 90.88 49.69 77.26 o
0 0 9 52225.57 57289.57 977.87 o
-1 2 9 19329.52 17334.72 361.82 o
-3 3 9 9355.91 8253.71 238.15 o
0 3 9 12891.10 11888.70 371.00 o
-2 4 9 16611.57 16198.32 329.02 o
-4 5 9 5562.02 6149.18 288.62 o
-1 5 9 3940.98 3909.99 211.60 o
-3 6 9 3237.37 3410.55 270.87 o
-1 1 10 18.78 208.49 152.80 o
0 2 10 64894.61 65692.59 758.72 o
-2 3 10 90.38 -5.45 99.45 o
-4 4 10 30288.20 30304.69 1849.02 o
-1 4 10 44.23 13.36 97.32 o
-3 5 10 65.17 3.22 114.25 o
0 5 10 461.96 548.00 93.94 o
0 1 11 21054.39 22814.22 534.54 o
-2 2 11 62758.00 56766.43 7904.37 o
-1 3 11 11397.66 13869.72 553.98 o
-3 4 11 6726.95 8872.11 2336.25 o
0 4 11 30008.44 30102.88 685.44 o
-5 5 11 2466.44 2958.49 157.55 o
-2 5 11 3555.22 3936.71 449.37 o
0 0 12 409348.56 435562.28 2785.15 o
-1 2 12 22031.89 19447.54 3129.36 o
-3 3 12 14515.11 12957.29 1123.26 o
0 3 12 13089.33 13070.49 405.12 o
-2 4 12 151647.45 150096.95 1825.98 o
-4 5 12 5415.33 6179.30 1764.18 o
-1 5 12 6075.05 5767.96 255.07 o
-1 1 13 2426.20 3471.35 834.92 o
0 2 13 60981.35 59851.62 855.11 o
-2 3 13 1554.14 1797.20 124.45 o
-4 4 13 29623.52 30581.24 2837.35 o
-1 4 13 603.68 906.55 152.60 o
-3 5 13 107.24 188.98 106.14 o
0 5 13 345.62 286.98 126.29 o
0 1 14 11635.83 8094.56 417.77 o
-2 2 14 49769.99 48207.60 2594.35 o
-1 3 14 9594.98 10217.99 297.33 o
-3 4 14 5767.50 6816.93 1530.15 o
0 4 14 24314.87 26729.90 682.86 o
-2 5 14 3818.99 4048.09 227.87 o
0 0 15 14390.59 17414.27 633.51 o
-1 2 15 29597.41 25613.12 4456.89 o
-3 3 15 20235.94 19279.91 2692.29 o
0 3 15 16636.84 16525.04 506.27 o
-2 4 15 5296.80 5464.80 624.47 o
-4 5 15 7702.83 9520.13 2696.10 o
-1 5 15 9513.28 9746.04 330.41 o
-1 1 16 19409.56 20063.48 7035.80 o
0 2 16 8888.64 7679.10 413.82 o
-2 3 16 12742.85 16025.16 2352.02 o
-4 4 16 3323.12 2705.55 304.45 o
-1 4 16 10534.95 10884.00 746.01 o
-3 5 16 8212.08 8562.57 364.10 o
0 1 17 2654.52 1729.65 182.58 o
-2 2 17 63683.86 66486.26 9572.30 o
-1 3 17 2235.52 2406.04 312.68 o
-3 4 17 2116.27 3036.63 1128.22 o
0 4 17 28286.04 26668.05 733.98 o
-2 5 17 1508.05 1866.92 238.59 o
0 0 18 3607.58 5022.15 424.70 o
-1 2 18 63141.45 59373.18 9686.02 o
-3 3 18 39516.79 42362.99 716.30 o
0 3 18 42448.56 41217.37 908.94 o
-2 4 18 1956.93 1655.03 309.82 o
-1 1 19 3055.99 2922.35 1607.91 o
0 2 19 23555.16 16424.85 632.56 o
-2 3 19 3164.21 4662.50 1032.18 o
-4 4 19 10831.34 10136.95 885.42 o
-1 4 19 2200.40 2646.32 147.78 o
-3 5 19 1245.11 1674.55 899.02 o
0 1 20 16748.33 17495.84 710.73 o
-2 2 20 1853.34 1854.95 612.17 o
-1 3 20 10671.97 9081.71 1311.21 o
-3 4 20 9195.29 11801.23 2289.21 o
0 4 20 1181.50 1735.77 170.89 o
0 0 21 45029.31 57271.62 1171.86 o
-1 2 21 14160.40 12841.09 4564.01 o
-3 3 21 8502.59 8450.14 1919.84 o
0 3 21 10372.56 8323.36 512.79 o
-2 4 21 20427.73 17837.13 1228.15 o
-1 1 22 974.77 1622.95 375.35 o
0 2 22 44313.64 24188.64 815.82 o
-2 3 22 986.42 1765.57 651.46 o
-1 4 22 655.34 522.89 118.43 o
0 1 23 5084.09 6075.74 461.40 o
-2 2 23 28342.45 28707.98 12207.77 o
-1 3 23 3080.61 2220.24 146.45 o
-3 4 23 2343.66 2515.89 733.98 o
0 0 24 104389.66 141536.20 1866.96 o
-1 2 24 5269.08 5035.91 2252.64 o
-3 3 24 4278.56 4494.03 1370.55 o
0 3 24 3371.98 2595.77 219.28 o
-2 4 24 54047.61 53010.50 7673.19 o
-1 1 25 2938.12 3848.85 240.16 o
0 2 25 8726.07 7982.40 542.02 o
-2 3 25 2333.10 2524.56 1242.56 o
0 1 26 2496.06 3435.24 281.27 o
-2 2 26 7845.57 9288.04 3124.13 o
-1 3 26 2493.72 2460.67 1043.53 o
0 0 27 3439.03 3551.21 254.63 o
-1 2 27 14223.55 13965.99 2932.99 o
-1 1 28 12053.43 16788.07 1735.70 o
0 2 28 1566.07 1986.32 224.04 o
0 1 29 3490.82 3772.39 305.47 o
0 0 30 161.91 118.27 286.17 o