#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180833 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016460.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_2016460_Fobs
loop_
_publ_author_name
'Pavlyuk, Volodymyr'
'Dmytriv, Grygoriy'
'Tarasiuk, Ivan'
'Pauly, Hermann'
'Ehrenberg, Helmut'
_publ_section_title
;
Li~8~Cu~12+x~Al~6{-~x} (x = 1.16): a new
structure type related to Laves phases
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first i15
_journal_page_last i17
_journal_volume 64
_journal_year 2008
_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 4.9351
_cell_length_b 4.9351
_cell_length_c 18.3800
_exptl_crystal_F_000 234.20
_reflns_d_resolution_high 0.8003
_cod_data_source_file sq3108Isup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' k3 in P6(3)/mmc'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 282.33
_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 2853.68 2788.14 72.32 o
-1 2 0 109.86 77.31 26.58 o
0 2 0 16956.75 17476.71 251.17 o
-1 3 0 1633.10 1617.80 45.17 o
0 3 0 40.31 87.63 65.71 o
-2 4 0 56072.21 51836.83 839.08 o
-1 4 0 848.96 797.62 63.30 o
0 4 0 6159.57 6351.00 155.75 o
-2 5 0 427.05 361.61 101.22 o
-1 5 0 35.84 57.78 95.74 o
0 5 0 470.58 829.23 190.09 o
-2 6 0 3072.56 3331.15 369.66 o
0 1 1 585.82 621.60 17.47 o
0 2 1 33722.35 32865.35 91.49 o
-1 3 1 285.51 286.55 15.74 o
0 3 1 4.01 3.26 44.27 o
-1 4 1 209.28 235.39 42.04 o
0 4 1 12089.26 12189.88 161.75 o
-2 5 1 135.43 76.04 60.84 o
-1 5 1 1.74 -43.65 73.38 o
0 5 1 62.98 -81.04 116.64 o
-2 6 1 5897.39 5636.34 143.04 o
0 1 2 1891.09 1977.68 23.84 o
-1 2 2 103.02 108.53 12.82 o
0 2 2 399.70 392.39 16.92 o
-1 3 2 927.36 923.11 15.57 o
0 3 2 62.11 75.07 39.58 o
-2 4 2 190.67 268.68 47.67 o
-1 4 2 526.49 532.80 48.45 o
0 4 2 131.04 76.17 78.95 o
-2 5 2 315.77 269.09 63.32 o
-1 5 2 31.63 33.12 70.23 o
0 5 2 240.34 223.79 167.06 o
-3 6 2 24.68 -120.32 185.88 o
-2 6 2 52.18 174.60 128.76 o
0 1 3 5295.24 5299.94 28.77 o
0 2 3 29998.82 30080.21 84.53 o
-1 3 3 2532.71 2557.76 26.71 o
0 3 3 8.22 -4.64 42.46 o
-1 4 3 1689.90 1859.55 49.75 o
0 4 3 10943.27 11193.61 140.21 o
-2 5 3 1111.87 1091.05 64.62 o
-1 5 3 3.60 53.26 90.55 o
0 5 3 626.22 425.82 131.99 o
-2 6 3 5466.90 5384.93 237.97 o
0 0 4 79712.96 69702.71 248.25 o
0 1 4 214.85 222.10 17.10 o
-1 2 4 12368.02 13476.54 339.77 o
0 2 4 22114.20 21643.61 105.73 o
-1 3 4 193.14 178.50 16.85 o
0 3 4 6765.18 6878.94 70.52 o
-2 4 4 23853.03 25176.69 198.46 o
-1 4 4 90.27 154.13 40.19 o
0 4 4 8087.34 7949.82 129.94 o
-2 5 4 31.63 41.13 66.82 o
-1 5 4 2944.89 3011.15 93.59 o
0 5 4 84.81 6.11 157.63 o
-3 6 4 2208.99 1423.69 217.14 o
0 1 5 373.25 409.24 16.74 o
0 2 5 17454.93 17487.64 137.44 o
-1 3 5 189.58 190.64 17.51 o
0 3 5 0.55 -13.79 34.54 o
-1 4 5 133.81 143.34 37.50 o
0 4 5 6576.27 6672.11 98.29 o
-2 5 5 83.62 175.16 78.43 o
-1 5 5 0.25 -89.37 89.37 o
0 5 5 48.86 191.39 137.17 o
0 0 6 56.82 51.62 30.16 o
0 1 6 92.97 108.35 10.45 o
-1 2 6 5978.74 6244.85 80.53 o
0 2 6 951.23 877.09 24.93 o
-1 3 6 89.07 96.51 20.58 o
0 3 6 3418.79 3468.16 76.51 o
-2 4 6 26.73 60.05 38.05 o
-1 4 6 42.18 23.65 37.68 o
0 4 6 343.00 360.47 74.94 o
-2 5 6 17.60 -42.11 75.29 o
-1 5 6 1449.89 1480.09 74.23 o
0 5 6 42.57 -155.17 155.17 o
0 1 7 12451.27 12410.21 148.34 o
0 2 7 17127.73 15961.03 145.80 o
-1 3 7 6768.33 6820.18 73.88 o
0 3 7 9.37 2.76 48.49 o
-1 4 7 4541.75 4865.50 74.49 o
0 4 7 6721.14 7232.21 98.10 o
-2 5 7 3046.01 3115.39 72.84 o
-1 5 7 4.33 -48.92 78.26 o
0 5 7 1853.23 1847.01 151.31 o
0 0 8 56219.89 58801.73 568.36 o
0 1 8 6214.69 6206.88 54.84 o
-1 2 8 5342.00 5356.96 117.81 o
0 2 8 3921.36 3697.46 53.35 o
-1 3 8 3764.66 3609.57 50.91 o
0 3 8 3104.35 3000.44 67.49 o
-2 4 8 19489.20 20211.95 122.70 o
-1 4 8 2266.34 2245.74 41.54 o
0 4 8 1634.12 1633.52 78.48 o
-2 5 8 1367.21 1512.65 83.23 o
-1 5 8 1500.47 1659.76 134.22 o
0 5 8 1139.12 687.51 397.95 o
0 1 9 1704.21 1677.66 20.84 o
0 2 9 2615.53 2588.56 39.66 o
-1 3 9 1014.39 993.66 30.09 o
0 3 9 0.22 -32.37 52.95 o
-1 4 9 657.81 649.43 44.12 o
0 4 9 1094.68 1187.56 75.94 o
-2 5 9 421.45 459.98 82.19 o
-1 5 9 0.11 9.82 91.78 o
0 0 10 13565.96 13555.35 138.24 o
0 1 10 968.66 969.72 20.73 o
-1 2 10 99.00 102.15 44.29 o
0 2 10 625.40 592.47 29.86 o
-1 3 10 679.10 698.30 30.79 o
0 3 10 60.31 61.51 61.99 o
-2 4 10 5019.70 5065.10 165.22 o
-1 4 10 362.84 389.08 49.17 o
0 4 10 287.19 248.83 77.98 o
-2 5 10 189.03 175.50 72.60 o
-1 5 10 39.93 7.42 88.73 o
0 1 11 3328.87 3290.84 71.65 o
0 2 11 20365.99 19988.90 225.92 o
-1 3 11 1891.42 1815.46 40.15 o
0 3 11 7.06 25.75 68.39 o
-1 4 11 1387.84 1319.67 53.69 o
0 4 11 8965.16 8857.00 329.32 o
-2 5 11 975.56 1060.28 97.32 o
-1 5 11 3.54 25.74 98.81 o
0 0 12 14472.79 14533.89 182.32 o
0 1 12 283.02 215.04 57.62 o
-1 2 12 8194.49 7773.99 116.32 o
0 2 12 6197.74 6281.19 146.18 o
-1 3 12 208.35 171.35 41.88 o
0 3 12 5095.52 4814.95 241.49 o
-2 4 12 6007.28 5779.81 97.04 o
-1 4 12 137.68 155.50 59.74 o
0 4 12 2757.44 2973.90 242.67 o
-2 5 12 81.29 76.29 81.10 o
0 1 13 1395.50 1466.39 68.73 o
0 2 13 16.53 142.02 76.29 o
-1 3 13 926.99 904.62 46.79 o
0 3 13 1.68 42.66 83.26 o
-1 4 13 598.55 573.54 67.41 o
0 4 13 11.74 -111.10 111.10 o
-2 5 13 386.30 499.86 105.03 o
0 0 14 13607.81 14183.93 291.83 o
0 1 14 303.82 302.81 63.45 o
-1 2 14 73.79 89.52 100.82 o
0 2 14 4707.14 4991.15 147.87 o
-1 3 14 128.39 87.60 62.45 o
0 3 14 43.61 -5.19 86.03 o
-2 4 14 6007.17 5578.12 137.67 o
-1 4 14 112.78 152.87 73.72 o
0 4 14 2166.05 2192.55 266.14 o
0 1 15 672.36 703.89 68.73 o
0 2 15 15894.48 16645.66 214.29 o
-1 3 15 409.25 329.04 77.63 o
0 3 15 3.76 50.24 97.95 o
-1 4 15 347.80 413.55 84.28 o
0 4 15 7803.18 7325.52 288.76 o
0 0 16 18144.75 19124.27 355.75 o
0 1 16 749.19 796.13 103.05 o
-1 2 16 30.66 159.46 108.88 o
0 2 16 1329.77 1336.74 118.80 o
-1 3 16 495.88 445.47 83.77 o
0 3 16 22.35 260.33 139.27 o
-2 4 16 8412.57 7911.20 161.35 o
-1 4 16 348.79 271.19 114.36 o
0 1 17 0.04 59.82 83.14 o
0 2 17 23.14 -94.11 144.36 o
-1 3 17 0.55 145.96 105.51 o
0 3 17 2.76 -114.71 211.88 o
0 0 18 9097.86 9806.50 264.13 o
0 1 18 463.69 343.63 91.77 o
-1 2 18 156.02 100.43 132.92 o
0 2 18 773.52 927.97 294.17 o
-1 3 18 387.48 382.06 111.10 o
0 3 18 111.93 333.44 171.37 o
0 1 19 202.60 186.59 110.93 o
0 2 19 8854.15 9029.79 427.57 o
-1 3 19 138.06 142.45 150.03 o
0 3 19 1.41 80.01 201.08 o
0 0 20 4807.35 5025.87 208.02 o
0 1 20 164.57 259.55 128.83 o
-1 2 20 115.01 40.75 158.84 o
0 2 20 2275.50 2110.21 205.49 o
0 1 21 472.22 699.70 199.18 o
0 2 21 54.57 142.06 230.88 o
0 1 22 51.20 -241.83 241.83 o