#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229370.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_2229370_Fobs
loop_
_publ_author_name
'Zhao, Dan'
'Liang, Peng'
'Su, Ling'
'Chang, Huan'
'Yan, Shi'
_publ_section_title
;
 Al~0.5~Nb~1.5~(PO~4~)~3~
;
_journal_coeditor_code           FJ2384
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.5679
_cell_length_b                   8.5679
_cell_length_c                   21.8979
_exptl_crystal_F_000             1254.00
_reflns_d_resolution_high        0.8201
_[local]_cod_data_source_file    fj2384Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' a in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            427.81
_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, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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 68914.76 71184.98 1084.37 o
0 3 0 82686.83 78885.95 947.55 o
-2 4 0 5268.09 4809.62 64.87 o
-1 5 0 89968.27 88749.02 680.50 o
-3 6 0 49731.25 49007.09 780.36 o
0 6 0 90504.98 91855.40 1051.25 o
-2 7 0 28124.07 27643.68 230.63 o
-4 8 0 27849.66 28125.16 340.73 o
-1 8 0 20564.26 20883.74 312.81 o
-3 9 0 11710.97 11677.48 128.22 o
0 9 0 5774.74 5668.64 123.09 o
-5 10 0 16119.24 15944.51 425.02 o
-2 3 1 20773.05 20839.22 188.93 o
-1 4 1 1157.71 1165.49 25.77 o
-3 5 1 1158.34 1056.30 31.08 o
-5 6 1 20373.99 19948.06 174.11 o
-2 6 1 138.42 285.62 44.56 o
-4 7 1 55.65 86.80 31.57 o
-1 7 1 587.43 593.07 25.77 o
-6 8 1 4260.30 4024.96 58.44 o
-3 8 1 3092.52 2855.14 43.70 o
-8 9 1 3590.24 3382.37 57.17 o
-5 9 1 1094.25 1195.34 46.98 o
-2 9 1 83.95 120.07 34.03 o
-7 10 1 384.72 584.48 79.55 o
-4 10 1 2793.25 2606.73 65.55 o
0 1 2 33242.90 34495.84 389.82 o
-2 2 2 285.43 814.78 20.31 o
-1 3 2 53.18 290.01 11.70 o
-3 4 2 7427.54 7244.12 98.05 o
0 4 2 34504.99 35059.00 469.90 o
-5 5 2 1422.05 1840.67 49.92 o
-2 5 2 184.02 465.45 40.68 o
-4 6 2 859.81 846.07 30.73 o
-1 6 2 13.34 237.86 27.60 o
-6 7 2 3247.33 3159.39 56.31 o
-3 7 2 12348.72 12162.05 111.34 o
0 7 2 19441.08 19195.74 241.34 o
-8 8 2 1054.93 1420.15 49.98 o
-5 8 2 783.96 846.50 51.68 o
-2 8 2 291.12 509.40 36.78 o
-7 9 2 0.88 234.32 45.66 o
-4 9 2 165.86 323.82 41.54 o
-1 9 2 2.39 246.23 100.03 o
-6 10 2 2746.44 2710.35 88.18 o
-3 10 2 4774.83 4695.34 135.26 o
-1 2 3 79498.53 80536.73 523.35 o
-2 4 3 9865.85 11614.46 100.41 o
-4 5 3 12335.12 12253.95 103.30 o
-1 5 3 496.61 454.64 20.40 o
-3 6 3 5809.10 5926.68 58.83 o
-5 7 3 74.11 98.46 17.15 o
-2 7 3 3918.25 3633.21 42.50 o
-7 8 3 120.03 103.04 35.92 o
-4 8 3 532.98 625.48 28.19 o
-1 8 3 0.17 35.78 36.23 o
-6 9 3 1044.49 1078.31 71.82 o
-3 9 3 3.22 363.45 100.81 o
-5 10 3 4940.09 5093.86 69.72 o
-1 1 4 109221.98 105673.86 1002.68 o
0 2 4 165036.12 156223.03 2535.84 o
-2 3 4 40076.65 37033.89 244.29 o
-4 4 4 3685.17 3737.20 55.60 o
-1 4 4 53674.69 54237.36 461.88 o
-3 5 4 68345.92 67242.88 494.33 o
0 5 4 74808.00 75822.41 970.83 o
-5 6 4 85085.00 83696.34 645.63 o
-2 6 4 35172.58 34087.67 283.49 o
-7 7 4 238.26 274.81 55.97 o
-4 7 4 11844.48 11785.23 205.64 o
-1 7 4 20068.29 20002.97 197.60 o
-6 8 4 44690.23 43758.64 411.26 o
-3 8 4 10715.44 11140.59 112.32 o
0 8 4 26156.69 25815.04 451.56 o
-8 9 4 10976.78 11026.34 152.54 o
-5 9 4 36702.09 36219.22 346.60 o
-2 9 4 20352.62 20899.20 254.06 o
-7 10 4 9599.48 8841.07 113.39 o
-4 10 4 7288.98 7301.42 133.34 o
-1 3 5 1074.04 912.81 13.10 o
-3 4 5 3675.57 3807.71 35.03 o
-2 5 5 8851.68 8913.79 79.92 o
-4 6 5 3825.36 3958.97 47.36 o
-1 6 5 10672.67 10477.09 102.05 o
-6 7 5 79.80 219.12 32.27 o
-3 7 5 623.21 619.87 22.96 o
-5 8 5 1284.26 1217.18 48.31 o
-2 8 5 5863.14 5858.33 135.87 o
-7 9 5 243.31 347.91 48.43 o
-4 9 5 1201.24 1183.54 36.44 o
-1 9 5 2437.09 2324.19 110.28 o
-6 10 5 247.89 404.91 55.84 o
-3 10 5 48.50 214.93 77.82 o
0 0 6 15606.44 16553.62 246.20 o
-1 2 6 63136.46 63240.01 443.50 o
-3 3 6 81.89 356.76 22.79 o
0 3 6 17315.69 19150.12 246.34 o
-2 4 6 51298.28 52238.79 370.01 o
-4 5 6 14188.22 14363.44 110.76 o
-1 5 6 17319.73 17202.37 276.22 o
-6 6 6 5840.41 5999.10 89.26 o
-3 6 6 8427.02 8681.59 88.47 o
0 6 6 5556.07 6121.80 120.16 o
-5 7 6 24915.56 24402.56 210.57 o
-2 7 6 8160.08 8319.67 145.92 o
-7 8 6 2562.21 2580.91 73.32 o
-4 8 6 3744.46 3563.02 50.54 o
-1 8 6 8201.70 8152.77 112.50 o
-6 9 6 17898.77 17890.31 185.11 o
-3 9 6 6862.83 7068.29 176.88 o
-5 10 6 9255.49 8630.71 125.30 o
-2 3 7 5091.61 6447.16 63.24 o
-1 4 7 24447.40 25004.39 223.85 o
-3 5 7 8823.61 8898.68 82.63 o
-5 6 7 25708.44 24850.36 212.75 o
-2 6 7 1949.72 1963.72 44.64 o
-4 7 7 7801.46 7241.33 91.09 o
-1 7 7 259.92 447.44 107.15 o
-6 8 7 4508.20 4580.88 93.75 o
-3 8 7 971.36 970.53 50.58 o
-8 9 7 1434.09 1259.47 57.91 o
-5 9 7 251.74 304.78 26.40 o
-2 9 7 708.21 698.89 53.37 o
-4 10 7 359.21 493.25 80.24 o
0 1 8 14755.94 14089.97 224.36 o
-2 2 8 19741.51 20277.72 200.12 o
-1 3 8 55712.82 58601.43 528.19 o
-3 4 8 49571.52 50206.89 332.23 o
0 4 8 71788.60 69146.66 916.15 o
-5 5 8 2434.18 2477.87 64.42 o
-2 5 8 13171.75 13302.34 113.42 o
-4 6 8 12520.61 12489.92 119.69 o
-1 6 8 434.38 568.13 25.99 o
-6 7 8 13699.58 14162.16 148.20 o
-3 7 8 41147.71 41883.87 498.61 o
0 7 8 47083.63 50408.80 830.06 o
-8 8 8 12896.78 13622.80 239.27 o
-5 8 8 19123.68 18531.39 187.98 o
-2 8 8 4793.34 4696.61 73.14 o
-7 9 8 6770.47 6430.33 88.25 o
-4 9 8 3766.87 3795.97 104.69 o
-1 9 8 8465.54 7988.94 167.90 o
-1 2 9 14900.99 14808.88 125.93 o
-2 4 9 6304.25 6622.62 54.14 o
-4 5 9 3698.83 3782.81 44.20 o
-1 5 9 813.35 805.59 34.47 o
-3 6 9 544.06 542.91 32.69 o
-5 7 9 640.70 723.50 41.03 o
-2 7 9 2.91 173.10 25.62 o
-7 8 9 13.44 -17.61 53.77 o
-4 8 9 132.10 196.60 54.74 o
-1 8 9 165.53 371.44 50.02 o
-6 9 9 1985.32 1980.66 67.17 o
-3 9 9 929.81 1031.36 46.17 o
-1 1 10 6773.13 5419.68 54.90 o
0 2 10 41444.50 42365.43 443.30 o
-2 3 10 78608.62 81023.30 1024.77 o
-4 4 10 66204.30 64613.90 625.35 o
-1 4 10 77747.81 77601.84 669.72 o
-3 5 10 20621.30 20754.87 178.60 o
0 5 10 610.85 751.87 103.45 o
-5 6 10 902.58 1080.62 38.35 o
-2 6 10 14327.18 14585.49 189.34 o
-7 7 10 47321.79 46653.10 623.96 o
-4 7 10 58808.16 55993.23 554.47 o
-1 7 10 17784.11 17714.06 265.68 o
-6 8 10 11150.97 11206.72 152.85 o
-3 8 10 21472.30 22035.80 457.55 o
0 8 10 27897.69 28301.29 749.33 o
-5 9 10 9395.60 9282.45 179.48 o
-2 9 10 12294.03 12152.31 309.87 o
-1 3 11 623.12 659.31 12.13 o
-3 4 11 7458.58 7672.40 63.29 o
-2 5 11 3451.61 3353.84 68.83 o
-4 6 11 29.02 91.09 26.30 o
-1 6 11 20404.38 19946.65 308.19 o
-6 7 11 284.87 334.49 40.03 o
-3 7 11 2790.75 2503.23 74.43 o
-5 8 11 1270.31 1214.67 66.36 o
-2 8 11 3052.59 2837.89 52.97 o
-7 9 11 14.28 31.13 86.97 o
-4 9 11 448.49 592.28 99.00 o
0 0 12 12111.85 11827.58 191.19 o
-1 2 12 21635.01 21520.10 145.98 o
-3 3 12 73.24 234.86 22.04 o
0 3 12 160.09 356.48 24.52 o
-2 4 12 18417.29 18965.84 148.93 o
-4 5 12 5226.50 5189.94 55.11 o
-1 5 12 4385.51 4469.33 136.75 o
-6 6 12 1118.30 1190.86 120.55 o
-3 6 12 1676.56 1640.93 32.97 o
0 6 12 1858.47 1652.94 192.99 o
-5 7 12 5408.59 5294.95 104.20 o
-2 7 12 6645.05 6585.40 107.91 o
-7 8 12 1507.52 1570.89 85.98 o
-4 8 12 480.85 504.61 28.11 o
-1 8 12 921.24 984.09 54.99 o
-6 9 12 3764.08 3797.66 73.12 o
-3 9 12 5588.45 5768.88 89.90 o
-2 3 13 53.00 171.29 19.19 o
-1 4 13 3926.18 4058.83 65.88 o
-3 5 13 10140.58 9811.40 113.57 o
-5 6 13 5283.52 5231.40 61.44 o
-2 6 13 7460.64 7146.17 82.79 o
-4 7 13 719.79 777.83 72.47 o
-1 7 13 230.22 366.40 71.98 o
-6 8 13 4195.61 3913.08 66.87 o
-3 8 13 375.15 392.85 63.04 o
-5 9 13 1072.80 1099.40 38.32 o
0 1 14 24710.96 25289.98 235.31 o
-2 2 14 91021.54 89027.88 923.79 o
-1 3 14 46658.34 46189.29 345.63 o
-3 4 14 39729.89 41421.16 561.76 o
0 4 14 1878.14 2155.55 47.19 o
-5 5 14 27169.34 28629.13 416.71 o
-2 5 14 47342.86 46758.96 368.96 o
-4 6 14 25198.98 25110.18 333.10 o
-1 6 14 44090.52 44921.07 421.86 o
-6 7 14 15870.81 15460.44 187.25 o
-3 7 14 13458.54 13241.05 200.17 o
0 7 14 1270.11 1271.56 133.54 o
-5 8 14 11331.53 11860.13 164.51 o
-2 8 14 38629.81 38353.34 426.31 o
-1 2 15 19433.64 19892.65 244.34 o
-2 4 15 430.90 399.79 37.97 o
-4 5 15 2145.58 2130.92 29.35 o
-1 5 15 1887.98 1814.29 35.57 o
-3 6 15 2152.38 2125.35 55.64 o
-5 7 15 317.12 396.18 52.05 o
-2 7 15 49.82 140.50 21.43 o
-4 8 15 121.91 276.10 39.06 o
-1 1 16 41.47 234.54 28.39 o
0 2 16 1195.62 1241.73 48.36 o
-2 3 16 845.06 909.99 36.63 o
-4 4 16 4250.46 4277.42 71.17 o
-1 4 16 1817.69 1934.11 45.71 o
-3 5 16 2388.02 2444.70 37.27 o
0 5 16 1736.52 2061.63 115.98 o
-5 6 16 2282.22 2498.64 61.04 o
-2 6 16 665.61 674.41 42.45 o
-7 7 16 3626.01 4000.67 98.51 o
-4 7 16 3852.79 3889.88 64.20 o
-1 7 16 17.74 209.33 97.11 o
-6 8 16 895.74 1081.51 84.47 o
-3 8 16 466.00 558.84 53.19 o
-1 3 17 13683.31 13694.01 275.44 o
-3 4 17 240.72 289.42 36.72 o
-2 5 17 476.68 559.90 46.17 o
-4 6 17 334.16 468.38 50.75 o
-1 6 17 6655.96 6546.87 81.21 o
-6 7 17 156.94 282.56 44.84 o
-3 7 17 328.22 391.86 76.47 o
0 0 18 183017.91 161433.53 4095.30 o
-1 2 18 19064.58 18880.93 352.51 o
-3 3 18 51830.28 52072.60 607.57 o
0 3 18 31696.73 32673.63 392.06 o
-2 4 18 7000.61 7142.20 81.72 o
-4 5 18 27666.42 27688.73 253.14 o
-1 5 18 28069.94 27686.84 239.87 o
-6 6 18 34857.54 36633.72 709.10 o
-3 6 18 23969.12 24884.47 294.86 o
0 6 18 31749.86 32806.86 648.80 o
-5 7 18 9583.59 9758.66 233.13 o
-2 7 18 18341.01 17516.60 183.08 o
-2 3 19 2094.41 1959.46 36.75 o
-1 4 19 780.50 889.38 29.69 o
-3 5 19 1943.05 1906.62 57.29 o
-5 6 19 5370.38 5443.18 155.17 o
-2 6 19 940.30 1077.18 47.63 o
-4 7 19 25.59 131.39 31.18 o
0 1 20 20971.04 19832.22 322.77 o
-2 2 20 1288.81 1586.77 82.81 o
-1 3 20 473.56 694.35 32.32 o
-3 4 20 6246.00 6416.92 98.48 o
0 4 20 20981.87 21241.04 301.16 o
-5 5 20 7210.99 7271.56 144.69 o
-2 5 20 690.04 833.78 47.38 o
-4 6 20 2268.15 2295.57 82.78 o
-1 6 20 2544.23 2553.02 54.20 o
-1 2 21 7754.40 7999.34 99.15 o
-2 4 21 71.85 234.24 50.46 o
-4 5 21 4672.91 4917.42 144.69 o
-1 5 21 7.56 235.95 72.55 o
-3 6 21 499.33 532.15 93.08 o
-1 1 22 18481.79 17513.56 292.94 o
0 2 22 22926.58 23084.45 375.51 o
-2 3 22 11227.07 11039.87 177.48 o
-4 4 22 2125.73 2176.34 66.33 o
-1 4 22 7333.88 7473.56 291.16 o
-3 5 22 18448.98 19726.25 256.19 o
0 5 22 23942.93 23451.94 388.09 o
-1 3 23 2156.46 2235.63 72.91 o
-3 4 23 1.23 50.71 84.49 o
-2 5 23 1603.21 1699.91 118.70 o
0 0 24 2075.36 1888.15 104.80 o
-1 2 24 19402.72 18537.62 221.00 o
-3 3 24 182.35 308.82 83.27 o
0 3 24 5372.75 4819.33 110.06 o
-2 4 24 14509.17 14655.25 328.36 o
-2 3 25 114.84 315.14 50.37 o
0 1 26 5290.64 5211.97 163.56 o
-2 2 26 1894.67 1659.16 62.67 o