#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104991.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_2104991_Fobs
loop_
_publ_author_name
'Udovenko, Anatoly A.'
'Laptash, Natalia M.'
_publ_section_title
;
 Dynamic orientational disorder in crystals of fluoroelpasolites,
 structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and
 Rb~2~KTiOF~5~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.9002
_cell_length_b                   8.9002
_cell_length_c                   8.9002
_exptl_crystal_F_000             672.00
_reflns_d_resolution_high        0.4945
_[local]_cod_data_source_file    bp5038IIIsup4.hkl
_[local]_cod_data_source_block   III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' xx225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            409.22
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 1 2993.67 3315.10 36.84 o
0 0 2 2752.00 3762.02 54.05 o
0 2 2 98100.08 96774.46 908.73 o
2 2 2 48212.69 51922.49 524.69 o
1 1 3 10.49 93.70 2.17 o
1 3 3 1122.04 1333.90 8.77 o
3 3 3 2221.32 2326.14 25.57 o
0 0 4 167461.41 158861.03 1986.73 o
0 2 4 3525.45 3547.36 23.23 o
2 2 4 55163.88 55045.20 335.99 o
0 4 4 86110.84 83772.10 733.50 o
2 4 4 3089.17 3026.49 19.21 o
4 4 4 51384.15 50498.49 590.06 o
1 1 5 2811.06 2746.65 17.67 o
1 3 5 540.72 513.48 3.11 o
3 3 5 6.48 8.85 1.66 o
1 5 5 1619.49 1586.00 11.56 o
3 5 5 634.62 645.22 6.22 o
5 5 5 707.36 756.69 12.35 o
0 0 6 1114.44 1040.86 13.86 o
0 2 6 44071.18 44077.13 277.32 o
2 2 6 8773.57 8661.57 57.02 o
0 4 6 1315.97 1268.07 10.13 o
2 4 6 29639.23 28253.74 132.81 o
4 4 6 1158.47 1152.38 8.71 o
0 6 6 23340.72 22627.89 178.48 o
2 6 6 2551.58 2515.60 14.31 o
4 6 6 16761.19 16168.84 88.57 o
6 6 6 869.44 903.84 13.72 o
1 1 7 184.95 171.02 2.89 o
1 3 7 471.10 458.11 3.74 o
3 3 7 564.72 545.72 5.04 o
1 5 7 0.80 3.74 1.58 o
3 5 7 54.06 54.76 1.78 o
5 5 7 42.54 64.43 3.07 o
1 7 7 225.66 213.76 3.39 o
3 7 7 167.85 159.15 3.63 o
5 7 7 84.14 78.73 3.95 o
7 7 7 35.59 29.71 7.41 o
0 0 8 31124.52 30608.57 439.38 o
0 2 8 2356.82 2111.96 13.99 o
2 2 8 16940.48 16796.69 93.43 o
0 4 8 21674.10 21553.12 110.81 o
2 4 8 1531.26 1433.15 6.52 o
4 4 8 15756.83 15467.60 86.93 o
0 6 8 766.50 749.19 6.49 o
2 6 8 11035.94 10781.88 41.72 o
4 6 8 488.14 515.09 4.07 o
6 6 8 6909.27 6777.63 41.27 o
0 8 8 8346.68 8217.25 67.67 o
2 8 8 432.55 435.42 5.50 o
4 8 8 6501.16 6404.78 41.07 o
6 8 8 118.36 165.59 12.54 o
8 8 8 3058.92 2954.42 47.78 o
1 1 9 399.10 415.92 4.19 o
1 3 9 149.04 171.68 2.21 o
3 3 9 21.90 30.32 3.02 o
1 5 9 238.75 264.84 2.79 o
3 5 9 157.42 181.23 2.93 o
5 5 9 90.05 107.37 4.36 o
1 7 9 9.12 12.08 2.55 o
3 7 9 2.84 2.70 2.98 o
5 7 9 34.50 37.33 3.67 o
7 7 9 19.08 16.10 7.31 o
1 9 9 45.32 47.56 5.91 o
3 9 9 55.04 47.84 6.62 o
5 9 9 8.39 1.13 7.98 o
7 9 9 26.74 10.43 9.00 o
9 9 9 0.42 -7.46 16.58 o
0 0 10 130.59 140.78 5.96 o
0 2 10 14743.83 14421.64 75.37 o
2 2 10 554.97 561.46 6.15 o
0 4 10 123.04 139.98 3.54 o
2 4 10 10740.44 10555.77 43.41 o
4 4 10 100.12 116.15 4.66 o
0 6 10 8391.98 8140.72 49.01 o
2 6 10 180.01 198.24 3.44 o
4 6 10 6268.42 6107.44 31.46 o
6 6 10 62.61 66.59 7.75 o
0 8 10 56.26 58.17 5.97 o
2 8 10 4532.67 4538.84 27.91 o
4 8 10 38.51 44.62 5.99 o
6 8 10 2810.60 2697.28 20.12 o
8 8 10 19.43 33.61 9.51 o
0 10 10 3166.61 3091.28 46.38 o
2 10 10 25.44 37.38 8.85 o
4 10 10 2422.78 2315.75 28.95 o
6 10 10 21.84 21.71 10.11 o
8 10 10 1158.76 1106.20 22.38 o
10 10 10 25.82 -9.96 21.24 o
1 1 11 20.12 30.47 3.31 o
1 3 11 53.22 64.67 2.67 o
3 3 11 52.89 47.26 4.24 o
1 5 11 1.33 -0.79 2.98 o
3 5 11 21.78 24.88 3.71 o
5 5 11 3.48 10.06 7.43 o
1 7 11 39.25 46.39 4.99 o
3 7 11 18.52 10.19 5.72 o
5 7 11 32.39 41.05 6.70 o
7 7 11 2.48 28.62 9.97 o
1 9 11 0.37 -5.16 6.34 o
3 9 11 5.76 2.01 6.62 o
5 9 11 6.80 2.74 7.25 o
7 9 11 14.58 13.88 7.51 o
9 9 11 8.67 -1.30 10.93 o
1 11 11 8.99 12.40 10.45 o
3 11 11 1.77 0.14 11.39 o
5 11 11 14.38 19.79 12.23 o
7 11 11 0.97 -11.96 11.96 o
9 11 11 10.04 23.19 12.26 o
0 0 12 5465.60 5526.84 69.43 o
0 2 12 440.04 447.63 6.83 o
2 2 12 3849.27 3950.84 25.33 o
0 4 12 4298.83 4379.16 31.18 o
2 4 12 244.64 251.32 5.14 o
4 4 12 3424.57 3449.52 33.93 o
0 6 12 113.56 137.21 8.06 o
2 6 12 2721.75 2763.87 19.86 o
4 6 12 60.41 58.61 6.32 o
6 6 12 1847.43 1839.37 26.42 o
0 8 12 2105.47 2137.89 25.39 o
2 8 12 42.52 46.73 7.14 o
4 8 12 1720.68 1747.37 17.99 o
6 8 12 13.81 12.31 7.99 o
8 8 12 916.08 877.18 21.06 o
0 10 12 15.15 13.44 11.26 o
2 10 12 1263.29 1326.61 15.82 o
4 10 12 15.28 6.46 8.51 o
6 10 12 839.40 795.11 12.48 o
8 10 12 17.71 24.28 9.24 o
0 12 12 676.04 664.78 26.23 o
2 12 12 8.80 -13.60 13.60 o
4 12 12 565.01 576.35 20.68 o
6 12 12 12.82 -12.73 16.19 o
1 1 13 2.75 8.68 6.33 o
1 3 13 0.60 -0.32 4.86 o
3 3 13 1.68 3.07 7.37 o
1 5 13 4.68 1.32 5.56 o
3 5 13 7.91 8.80 6.05 o
5 5 13 0.85 -9.08 9.08 o
1 7 13 0.15 -6.32 6.32 o
3 7 13 3.76 10.36 7.29 o
5 7 13 6.04 5.85 7.71 o
7 7 13 7.14 8.81 12.01 o
1 9 13 1.18 -5.43 8.13 o
3 9 13 6.23 -2.11 8.72 o
5 9 13 0.30 8.62 8.91 o
7 9 13 7.47 -2.03 9.17 o
1 11 13 0.09 -8.02 9.46 o
3 11 13 2.71 -0.72 9.26 o
5 11 13 2.63 -9.05 9.97 o
0 0 14 111.80 142.07 17.02 o
0 2 14 3522.17 3654.40 33.47 o
2 2 14 47.26 58.75 7.89 o
0 4 14 86.72 102.37 9.51 o
2 4 14 2691.40 2784.22 20.12 o
4 4 14 71.38 79.30 9.66 o
0 6 14 2129.00 2123.93 26.08 o
2 6 14 46.93 62.29 7.24 o
4 6 14 1648.93 1642.07 15.67 o
6 6 14 41.99 42.26 11.38 o
0 8 14 49.84 48.48 10.88 o
2 8 14 1250.64 1269.92 16.28 o
4 8 14 45.18 36.95 8.56 o
6 8 14 798.04 773.40 15.20 o
8 8 14 33.11 31.80 13.54 o
0 10 14 849.89 857.21 24.53 o
2 10 14 42.92 46.64 9.60 o
4 10 14 669.80 642.47 12.17 o
1 1 15 7.58 -0.18 8.71 o
1 3 15 1.66 -5.41 6.27 o
3 3 15 1.45 -1.83 8.91 o
1 5 15 4.61 -4.88 7.03 o
3 5 15 0.05 -3.62 7.13 o
5 5 15 5.44 -10.37 10.37 o
1 7 15 0.16 -0.03 7.85 o
3 7 15 0.47 -8.28 8.28 o
5 7 15 2.37 1.47 8.66 o
7 7 15 1.12 -4.47 12.59 o
1 9 15 1.15 1.66 9.44 o
3 9 15 0.32 -2.40 8.89 o
0 0 16 882.99 979.33 38.57 o
0 2 16 12.56 16.18 10.23 o
2 2 16 703.82 807.37 14.09 o
0 4 16 719.90 816.03 14.67 o
2 4 16 7.89 6.74 7.28 o
4 4 16 591.72 638.34 14.63 o
0 6 16 6.88 7.24 11.21 o
2 6 16 509.60 552.04 10.83 o
4 6 16 7.30 13.81 7.87 o
0 8 16 404.40 422.38 17.09 o
2 8 16 7.63 5.09 10.95 o
1 1 17 18.52 21.84 14.53 o
1 3 17 14.90 17.23 7.58 o
3 3 17 16.42 27.35 11.40 o
1 5 17 7.85 -3.33 8.34 o
3 5 17 3.66 1.08 7.92 o
0 0 18 67.26 64.92 24.60 o