#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018008.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_2018008_Fobs
loop_
_publ_author_name
'Pavlyuk, Volodymyr'
'Rozycka-Sokolowska, Ewa'
'Marciniak, Bernard'
_publ_section_title
;
 La~4.27~Mg~2.89~Zn~30~, a new structure type with strong positional
 disorder
;
_journal_coeditor_code           FN3072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i13
_journal_page_last               i16
_journal_volume                  67
_journal_year                    2011
_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                   9.4415
_cell_length_b                   9.4415
_cell_length_c                   9.1937
_exptl_crystal_F_000             1178.52
_reflns_d_resolution_high        0.7710
_[local]_cod_data_source_file    fn3072Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' la11mg31zn58 in P6(3)/mmc'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            755.21
_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 0 237.51 208.76 6.65 o
-1 2 0 6437.18 6059.76 103.93 o
0 2 0 85.79 101.20 6.45 o
-1 3 0 18.36 20.56 3.93 o
0 3 0 107862.27 114582.07 837.15 o
-2 4 0 225930.09 236258.22 1105.28 o
-1 4 0 348.51 319.04 9.37 o
0 4 0 1703.04 1445.29 44.15 o
-2 5 0 375.78 404.01 14.82 o
-1 5 0 1131.33 910.94 18.04 o
0 5 0 37.44 39.21 6.15 o
-3 6 0 43622.38 43342.58 431.83 o
-2 6 0 57.96 60.88 4.84 o
-1 6 0 388.20 393.93 18.75 o
0 6 0 268551.50 261117.89 1036.84 o
-3 7 0 1370.42 1304.97 35.08 o
-2 7 0 225.28 213.50 6.15 o
-1 7 0 49.06 47.48 4.64 o
0 7 0 1297.53 1299.93 17.64 o
-4 8 0 87412.71 87582.59 837.05 o
-3 8 0 65.88 73.99 4.84 o
-2 8 0 193.12 250.79 15.32 o
-1 8 0 95.83 77.82 9.88 o
0 8 0 1.25 0.81 14.11 o
-4 9 0 586.83 583.64 24.70 o
-3 9 0 9904.02 9607.86 94.65 o
-2 9 0 55.85 50.30 4.74 o
-1 9 0 323.46 296.05 12.00 o
0 9 0 5090.13 4809.12 54.13 o
-5 10 0 45.55 38.00 6.05 o
-4 10 0 389.06 396.15 14.72 o
-3 10 0 841.83 993.50 54.74 o
-2 10 0 35206.23 35134.54 656.32 o
-1 10 0 0.09 0.10 4.64 o
0 10 0 795.17 781.81 42.64 o
-5 11 0 11.35 10.48 4.44 o
-4 11 0 714.15 676.78 35.38 o
-3 11 0 2.35 4.13 4.84 o
-2 11 0 200.61 181.24 11.59 o
-1 11 0 538.43 514.59 32.46 o
-6 12 0 31381.60 32666.83 576.88 o
-5 12 0 251.07 221.06 15.83 o
-4 12 0 219.60 233.56 17.74 o
0 1 1 296.84 330.22 21.27 o
0 2 1 4758.68 4935.32 63.91 o
-1 3 1 3381.02 3464.94 46.47 o
0 3 1 1.67 0.10 14.21 o
-1 4 1 181.17 178.82 13.81 o
0 4 1 4704.05 4715.17 53.93 o
-2 5 1 8775.99 8918.38 73.69 o
-1 5 1 1.85 0.10 13.10 o
0 5 1 9501.36 9631.55 1124.94 o
-2 6 1 148.18 154.23 11.59 o
-1 6 1 4408.57 4451.88 67.13 o
0 6 1 18.57 21.77 4.74 o
-3 7 1 2138.30 2116.52 36.39 o
-2 7 1 1.27 0.10 13.10 o
-1 7 1 140.69 137.09 11.69 o
0 7 1 3110.87 3098.22 43.85 o
-3 8 1 5608.92 5673.59 77.31 o
-2 8 1 3465.77 3492.46 37.20 o
-1 8 1 8.47 9.98 3.23 o
0 8 1 2794.58 2829.69 34.07 o
-4 9 1 1511.70 1523.91 16.43 o
-3 9 1 9.29 11.39 3.43 o
-2 9 1 253.46 252.41 11.49 o
-1 9 1 2472.23 2510.35 46.87 o
0 9 1 49.78 56.95 4.84 o
-4 10 1 893.91 926.16 66.73 o
-3 10 1 1392.60 1428.55 27.12 o
-2 10 1 8.36 9.98 3.02 o
-1 10 1 0.76 0.00 13.20 o
0 10 1 1536.35 1649.21 34.17 o
-5 11 1 2159.00 2210.47 46.47 o
-4 11 1 1.47 0.10 13.81 o
-3 11 1 1639.31 1688.12 26.51 o
-2 11 1 1666.39 1718.96 26.41 o
-1 11 1 11.79 13.31 3.83 o
-5 12 1 453.58 465.50 3.83 o
0 0 2 2649.86 2641.80 57.86 o
0 1 2 56.22 55.84 4.33 o
-1 2 2 35799.06 35945.99 372.76 o
0 2 2 96.02 92.54 4.23 o
-1 3 2 208.18 198.78 7.16 o
0 3 2 289065.81 290782.16 2148.48 o
-2 4 2 100542.98 102409.32 1147.42 o
-1 4 2 209.60 262.39 3.93 o
0 4 2 1399.01 1435.31 83.77 o
-2 5 2 226.59 192.63 3.63 o
-1 5 2 24453.85 24635.39 120.56 o
0 5 2 249.44 217.33 4.33 o
-3 6 2 133772.86 134347.05 1473.51 o
-2 6 2 70.00 71.37 3.53 o
-1 6 2 534.26 509.55 23.59 o
0 6 2 125.27 122.37 15.83 o
-3 7 2 762.06 741.59 47.17 o
-2 7 2 16749.27 16747.91 104.23 o
-1 7 2 109.07 131.44 13.51 o
0 7 2 1693.83 1805.75 64.21 o
-4 8 2 18351.80 18131.81 149.59 o
-3 8 2 48.29 41.73 3.93 o
-2 8 2 211.05 244.85 13.10 o
-1 8 2 13944.33 14203.89 134.17 o
0 8 2 0.09 0.10 14.92 o
-4 9 2 270.68 262.89 13.91 o
-3 9 2 38565.56 38031.06 260.47 o
-2 9 2 164.10 155.64 13.41 o
-1 9 2 400.06 392.42 3.73 o
0 9 2 22651.33 22633.59 191.32 o
-5 10 2 8352.10 8598.13 67.13 o
-4 10 2 300.06 247.57 13.61 o
-3 10 2 736.37 660.75 26.11 o
-2 10 2 5485.22 5713.31 120.46 o
-1 10 2 9.95 7.56 3.33 o
0 10 2 641.76 601.08 17.14 o
-5 11 2 45.30 40.32 3.63 o
-4 11 2 9332.36 9313.62 336.17 o
-3 11 2 12.79 9.58 3.12 o
-2 11 2 49.94 47.48 3.12 o
-6 12 2 365.58 295.45 7.16 o
-5 12 2 181.31 175.49 3.63 o
0 1 3 332.65 346.35 4.74 o
0 2 3 19761.56 19979.49 150.19 o
-1 3 3 2676.26 2743.81 66.53 o
0 3 3 0.00 0.00 14.52 o
-1 4 3 113.97 107.25 13.20 o
0 4 3 13.62 15.22 4.74 o
-2 5 3 6895.95 6998.32 83.66 o
-1 5 3 0.07 0.00 13.71 o
0 5 3 7236.81 7356.06 96.77 o
-2 6 3 3825.88 3852.62 26.21 o
-1 6 3 3349.38 3382.89 17.04 o
0 6 3 14.76 17.04 4.74 o
-3 7 3 1858.29 1817.14 16.83 o
-2 7 3 5.79 5.75 3.02 o
-1 7 3 142.81 137.09 11.69 o
0 7 3 2658.26 2628.49 74.49 o
-3 8 3 4274.28 4324.27 87.29 o
-2 8 3 7553.88 7671.57 104.53 o
-1 8 3 4.34 5.75 3.33 o
0 8 3 5773.68 5935.47 94.25 o
-4 9 3 1095.83 1117.38 26.31 o
-3 9 3 14.00 14.21 3.23 o
-2 9 3 128.15 134.27 13.41 o
-1 9 3 1785.45 1823.80 67.34 o
0 9 3 27.23 36.09 4.13 o
-4 10 3 11.61 15.22 3.83 o
-3 10 3 1321.97 1362.63 76.61 o
-2 10 3 6.85 8.06 3.23 o
-1 10 3 9.36 12.30 3.83 o
0 10 3 347.49 359.66 11.79 o
-5 11 3 1545.76 1599.41 67.23 o
-4 11 3 4.50 5.75 3.53 o
-3 11 3 1203.91 1246.41 46.57 o
-2 11 3 1229.94 1284.41 67.13 o
0 0 4 570348.63 569351.63 1805.35 o
0 1 4 111.75 177.41 14.31 o
-1 2 4 6359.34 6601.67 83.87 o
0 2 4 748.91 716.19 14.31 o
-1 3 4 8.63 8.27 3.53 o
0 3 4 53840.25 53445.97 224.48 o
-2 4 4 98507.90 98227.39 643.41 o
-1 4 4 240.57 235.17 23.18 o
0 4 4 270.05 280.23 21.87 o
-2 5 4 172.39 177.11 12.80 o
-1 5 4 1302.65 1231.49 87.19 o
0 5 4 11.83 15.62 4.84 o
-3 6 4 24526.80 23991.48 130.64 o
-2 6 4 319.52 314.10 21.47 o
-1 6 4 188.46 157.55 13.10 o
0 6 4 146642.91 147187.81 2178.61 o
-3 7 4 979.34 1095.00 76.61 o
-2 7 4 271.18 291.32 13.81 o
-1 7 4 67.49 62.19 6.75 o
0 7 4 1018.54 1122.62 23.18 o
-4 8 4 46048.05 46958.21 113.70 o
-3 8 4 16.89 19.96 3.33 o
-2 8 4 344.24 376.29 24.09 o
-1 8 4 30.98 26.11 3.43 o
0 8 4 24.51 37.70 4.64 o
-4 9 4 283.83 302.00 23.89 o
-3 9 4 6289.18 5994.34 57.15 o
-2 9 4 16.50 20.87 3.53 o
-1 9 4 158.94 153.72 13.10 o
0 9 4 3372.80 3173.22 53.53 o
-5 10 4 18.77 23.29 4.44 o
-4 10 4 131.49 120.36 13.31 o
-3 10 4 682.54 627.18 24.39 o
-2 10 4 20055.34 20035.44 242.93 o
-1 10 4 4.55 4.03 3.43 o
-5 11 4 0.71 1.41 3.23 o
-4 11 4 475.42 457.84 23.29 o
-3 11 4 1.35 0.10 3.33 o
0 1 5 1098.02 1079.88 53.93 o
0 2 5 233.67 251.50 14.21 o
-1 3 5 3447.19 3413.23 86.69 o
0 3 5 2.61 0.00 14.41 o
-1 4 5 77.95 76.91 3.43 o
0 4 5 5073.54 4978.97 94.35 o
-2 5 5 6552.52 6514.37 106.85 o
-1 5 5 2.44 0.00 13.91 o
0 5 5 7001.73 6882.50 104.53 o
-2 6 5 134.03 133.76 3.53 o
-1 6 5 3686.88 3674.71 76.91 o
0 6 5 9.43 11.39 4.54 o
-3 7 5 411.91 412.78 16.13 o
-2 7 5 0.02 0.00 13.20 o
-1 7 5 6.28 7.16 3.93 o
0 7 5 932.22 940.37 23.49 o
-3 8 5 4168.12 4212.78 77.01 o
-2 8 5 792.39 623.35 15.83 o
-1 8 5 6.27 5.75 3.02 o
0 8 5 686.61 600.77 17.24 o
-4 9 5 1365.60 1375.03 97.47 o
-3 9 5 2.46 5.75 3.33 o
-2 9 5 402.34 400.48 33.97 o
-1 9 5 1973.11 2020.76 107.35 o
0 9 5 37.48 40.82 4.84 o
-4 10 5 1131.06 1208.40 76.71 o
-3 10 5 458.15 475.88 23.89 o
-2 10 5 4.76 5.75 3.02 o
-1 10 5 22.92 25.20 3.73 o
-5 11 5 1685.65 1745.57 76.71 o
0 0 6 8464.28 9285.90 820.02 o
0 1 6 3.86 0.50 4.74 o
-1 2 6 13426.37 13543.34 318.63 o
0 2 6 248.36 245.05 14.21 o
-1 3 6 195.22 168.44 8.57 o
0 3 6 108285.77 110791.04 4171.25 o
-2 4 6 19302.35 19087.80 510.96 o
-1 4 6 10.64 17.04 3.93 o
0 4 6 1632.18 1425.23 43.55 o
-2 5 6 226.47 312.69 13.20 o
-1 5 6 10833.08 11136.61 74.49 o
0 5 6 201.11 209.57 11.49 o
-3 6 6 56432.48 57376.41 214.30 o
-2 6 6 80.81 71.17 3.23 o
-1 6 6 363.27 349.98 13.91 o
0 6 6 975.49 942.29 78.02 o
-3 7 6 196.75 199.99 13.91 o
-2 7 6 7872.23 7847.17 74.19 o
-1 7 6 5.50 6.65 3.02 o
0 7 6 509.49 534.25 25.10 o
-4 8 6 3242.44 3497.70 53.63 o
-3 8 6 71.88 77.82 23.29 o
-2 8 6 0.16 1.11 13.41 o
-1 8 6 6719.99 6614.87 100.20 o
0 8 6 68.61 81.04 4.13 o
-4 9 6 226.65 224.89 13.20 o
-3 9 6 18138.77 18026.37 137.49 o
-2 9 6 128.93 123.38 12.00 o
-1 9 6 266.16 259.97 24.09 o
0 9 6 10976.70 10943.88 97.47 o
-5 10 6 4136.56 4180.93 43.45 o
-4 10 6 364.48 411.37 16.03 o
-3 10 6 252.13 253.92 11.59 o
-2 10 6 989.33 990.37 7.96 o
0 1 7 21.38 20.06 4.03 o
0 2 7 7245.12 7121.60 107.45 o
-1 3 7 249.38 264.70 13.10 o
0 3 7 0.14 0.00 14.11 o
-1 4 7 259.13 242.93 13.20 o
0 4 7 146.45 143.24 6.25 o
-2 5 7 1441.43 1461.82 16.13 o
-1 5 7 0.02 0.00 13.81 o
0 5 7 1662.24 1688.12 23.18 o
-2 6 7 2029.16 2006.95 16.43 o
-1 6 7 720.65 700.87 4.74 o
0 6 7 5.08 5.75 4.03 o
-3 7 7 982.26 978.78 17.04 o
-2 7 7 3.57 1.92 3.63 o
-1 7 7 148.10 151.81 3.12 o
0 7 7 1259.17 1277.25 23.79 o
-3 8 7 1211.34 1220.30 16.53 o
-2 8 7 3647.28 3700.81 46.57 o
-1 8 7 1.17 0.20 14.01 o
0 8 7 2906.72 2996.72 33.37 o
-4 9 7 281.60 282.34 23.89 o
-3 9 7 7.02 5.75 3.73 o
-2 9 7 12.73 12.80 3.93 o
-1 9 7 547.07 552.29 33.87 o
0 0 8 117099.80 115111.48 1350.63 o
0 1 8 191.52 179.33 14.82 o
-1 2 8 123.48 105.54 11.29 o
0 2 8 822.12 822.74 43.34 o
-1 3 8 36.17 33.26 3.43 o
0 3 8 20042.25 20064.87 271.46 o
-2 4 8 20262.99 20132.31 321.86 o
-1 4 8 223.91 222.06 23.59 o
0 4 8 22.88 26.61 4.03 o
-2 5 8 0.01 0.00 13.61 o
-1 5 8 13.68 16.63 3.12 o
0 5 8 11.99 15.22 4.44 o
-3 6 8 10544.73 10418.20 217.83 o
-2 6 8 433.74 450.68 23.39 o
-1 6 8 5.05 4.23 3.63 o
0 6 8 37664.76 37407.91 478.91 o
-3 7 8 451.11 483.95 33.57 o
-2 7 8 67.58 69.86 3.93 o
-1 7 8 85.80 91.63 6.75 o
0 7 8 499.00 538.98 24.19 o
-4 8 8 11572.47 11719.14 248.07 o
-3 8 8 3.38 3.12 3.02 o
-2 8 8 360.68 380.02 24.09 o
-1 8 8 256.14 203.52 21.37 o
-4 9 8 30.50 29.43 3.63 o
0 1 9 450.56 444.13 24.29 o
0 2 9 48.44 57.86 4.74 o
-1 3 9 1078.35 1065.17 66.53 o
0 3 9 0.72 0.00 14.92 o
-1 4 9 93.11 91.53 3.73 o
0 4 9 1124.24 1089.36 44.05 o
-2 5 9 1899.85 1890.73 66.53 o
-1 5 9 0.70 0.00 3.63 o
0 5 9 2041.54 2045.86 74.09 o
-2 6 9 32.52 31.75 3.73 o
-1 6 9 1164.99 1171.01 17.04 o
0 6 9 2.33 1.92 4.54 o
-3 7 9 38.08 40.82 6.25 o
-2 7 9 0.04 0.00 13.20 o
-1 7 9 23.83 22.28 3.53 o
0 0 10 4092.81 4167.62 118.84 o
0 1 10 4.01 7.96 4.64 o
-1 2 10 1845.73 1836.19 74.09 o
0 2 10 458.95 461.17 34.68 o
-1 3 10 44.43 42.74 3.02 o
0 3 10 18553.91 18421.41 348.77 o
-2 4 10 1436.23 1392.06 43.34 o
-1 4 10 0.42 0.00 13.41 o
0 4 10 939.98 949.85 33.57 o
-2 5 10 57.74 59.78 3.53 o
-1 5 10 1762.08 1764.52 117.03 o
0 5 10 42.46 47.48 4.84 o
-3 6 10 10719.14 10816.77 349.38 o
-2 6 10 237.41 241.52 33.26 o
-1 6 10 80.07 89.71 5.34 o
0 1 11 11.27 11.39 4.44 o
0 2 11 1403.61 1369.28 63.91 o
-1 3 11 122.81 122.37 7.36 o
0 3 11 0.02 0.00 14.82 o
-1 4 11 5.47 5.75 3.53 o
0 4 11 62.77 56.95 7.16 o