#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:21 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180908 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104990.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_2104990_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                   9.1144
_cell_length_b                   9.1144
_cell_length_c                   9.1144
_exptl_crystal_F_000             432.00
_reflns_d_resolution_high        0.5653
_cod_data_source_file            bp5038IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' x225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            157.81
_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 9482.68 9987.70 72.71 o
0 0 2 9262.06 9356.14 114.36 o
0 2 2 10472.93 9829.37 51.04 o
2 2 2 2100.14 2451.61 15.01 o
1 1 3 465.91 431.15 1.67 o
1 3 3 34.54 15.56 0.23 o
3 3 3 12.40 22.86 0.53 o
0 0 4 24905.13 24427.57 368.34 o
0 2 4 2178.59 2083.99 7.25 o
2 2 4 4069.29 4047.32 14.43 o
0 4 4 6850.17 6724.11 32.79 o
2 4 4 1267.88 1243.89 4.58 o
4 4 4 3287.68 3197.68 21.72 o
1 1 5 5115.08 5051.92 17.66 o
1 3 5 1835.65 1840.43 4.66 o
3 3 5 1319.50 1321.09 4.90 o
1 5 5 1485.66 1525.43 6.12 o
3 5 5 845.87 852.96 2.86 o
5 5 5 347.02 365.43 2.15 o
0 0 6 2776.92 2899.87 19.62 o
0 2 6 3253.76 3385.65 12.31 o
2 2 6 474.98 483.62 1.99 o
0 4 6 693.25 696.55 2.76 o
2 4 6 1702.99 1653.35 3.81 o
4 4 6 355.70 326.79 1.21 o
0 6 6 875.67 858.72 3.88 o
2 6 6 221.64 230.69 0.93 o
4 6 6 476.92 471.33 1.62 o
6 6 6 53.17 66.20 1.03 o
1 1 7 122.76 123.89 0.73 o
1 3 7 100.23 97.96 0.39 o
3 3 7 157.60 150.70 0.72 o
1 5 7 216.43 216.90 0.63 o
3 5 7 210.87 210.44 0.65 o
5 5 7 130.88 132.96 0.72 o
1 7 7 102.83 111.50 0.63 o
3 7 7 137.46 138.43 0.74 o
5 7 7 79.59 93.64 0.68 o
7 7 7 84.00 98.42 1.33 o
0 0 8 678.11 722.38 4.45 o
0 2 8 80.13 83.34 0.51 o
2 2 8 455.57 472.51 1.62 o
0 4 8 547.95 524.71 1.82 o
2 4 8 157.26 152.84 0.52 o
4 4 8 486.77 453.30 1.75 o
0 6 8 106.46 108.36 0.63 o
2 6 8 383.50 372.05 1.06 o
4 6 8 100.42 94.36 0.46 o
6 6 8 170.24 177.89 1.00 o
0 8 8 177.96 180.48 1.29 o
2 8 8 69.97 72.60 0.58 o
4 8 8 160.11 154.04 0.93 o
6 8 8 43.83 45.15 0.64 o
8 8 8 58.79 52.60 1.84 o
1 1 9 451.14 435.74 1.54 o
1 3 9 323.34 322.40 0.90 o
3 3 9 274.57 289.99 1.28 o
1 5 9 233.09 231.61 0.80 o
3 5 9 208.06 200.71 0.72 o
5 5 9 99.57 96.00 0.68 o
1 7 9 99.44 102.47 0.51 o
3 7 9 88.30 88.80 0.49 o
5 7 9 66.36 65.99 0.45 o
7 7 9 34.11 36.47 0.81 o
1 9 9 43.89 47.51 0.56 o
3 9 9 45.90 45.90 0.70 o
5 9 9 23.71 22.34 0.65 o
7 9 9 20.40 17.46 0.70 o
9 9 9 5.54 3.49 1.07 o
0 0 10 563.62 526.22 3.91 o
0 2 10 731.53 738.00 2.63 o
2 2 10 282.42 298.84 1.32 o
0 4 10 209.39 206.11 1.04 o
2 4 10 376.92 392.04 1.28 o
4 4 10 101.25 99.60 0.74 o
0 6 10 216.60 206.32 1.15 o
2 6 10 81.69 80.17 0.49 o
4 6 10 120.70 114.99 0.58 o
6 6 10 23.60 25.51 0.59 o
0 8 10 32.50 34.15 0.55 o
2 8 10 83.26 82.49 0.62 o
4 8 10 22.54 22.31 0.46 o
6 8 10 36.34 36.10 0.57 o
8 8 10 7.82 6.59 0.59 o
0 10 10 42.01 41.08 1.38 o
2 10 10 15.71 15.75 0.60 o
4 10 10 25.30 24.49 0.78 o
6 10 10 5.66 5.00 0.56 o
1 1 11 149.92 134.69 0.77 o
1 3 11 87.41 86.79 0.47 o
3 3 11 65.74 73.30 0.67 o
1 5 11 63.01 57.82 0.43 o
3 5 11 40.69 41.21 0.38 o
5 5 11 28.79 27.99 0.61 o
1 7 11 32.33 32.28 0.50 o
3 7 11 29.53 30.17 0.53 o
5 7 11 14.89 16.55 0.44 o
7 7 11 14.89 16.92 0.70 o
1 9 11 20.32 20.30 0.48 o
3 9 11 14.48 14.22 0.45 o
5 9 11 12.06 12.06 0.43 o
7 9 11 5.30 4.74 0.40 o
1 11 11 10.31 9.29 0.65 o
3 11 11 8.88 8.35 0.62 o
0 0 12 60.37 60.18 1.08 o
0 2 12 8.97 9.03 0.32 o
2 2 12 43.21 50.03 0.58 o
0 4 12 48.90 47.88 0.62 o
2 4 12 11.80 13.02 0.31 o
4 4 12 41.42 41.49 0.82 o
0 6 12 15.46 14.07 0.58 o
2 6 12 42.47 40.58 0.57 o
4 6 12 12.18 11.70 0.42 o
6 6 12 24.56 26.83 0.78 o
0 8 12 28.08 30.70 0.96 o
2 8 12 10.62 10.70 0.42 o
4 8 12 21.50 21.97 0.53 o
6 8 12 6.59 7.13 0.43 o
0 10 12 7.05 5.06 0.58 o
2 10 12 14.48 13.59 0.47 o
4 10 12 4.59 4.23 0.43 o
1 1 13 13.09 11.85 0.44 o
1 3 13 15.84 15.34 0.42 o
3 3 13 17.24 17.64 0.69 o
1 5 13 20.04 19.04 0.48 o
3 5 13 21.51 20.76 0.59 o
5 5 13 15.49 14.17 0.71 o
1 7 13 14.67 14.27 0.48 o
3 7 13 12.71 14.14 0.45 o
5 7 13 12.25 12.42 0.45 o
1 9 13 7.16 7.06 0.43 o
3 9 13 7.42 7.18 0.42 o
0 0 14 40.65 40.60 1.39 o
0 2 14 62.00 69.53 0.97 o
2 2 14 31.80 35.99 0.88 o
0 4 14 27.20 28.28 0.86 o
2 4 14 44.09 47.91 0.74 o
4 4 14 19.10 19.53 0.73 o
0 6 14 27.30 31.89 0.90 o
2 6 14 13.83 14.58 0.48 o
4 6 14 19.23 20.24 0.54 o
0 8 14 5.25 5.57 0.63 o
1 1 15 40.89 36.90 0.81 o
1 3 15 28.39 26.45 0.66 o
3 3 15 21.32 21.14 0.78 o
1 5 15 15.46 13.60 0.52 o
3 5 15 10.81 9.40 0.47 o
0 0 16 13.93 13.51 1.23 o
0 2 16 6.50 6.04 0.67 o