#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104989.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_2104989_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                   8.9378
_cell_length_b                   8.9378
_cell_length_c                   8.9378
_exptl_crystal_F_000             400.00
_reflns_d_resolution_high        0.5676
_[local]_cod_data_source_file    bp5038Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' x225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            138.40
_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 5458.20 5804.00 43.53 o
0 0 2 5273.17 5548.69 51.36 o
0 2 2 6203.64 5752.66 30.64 o
2 2 2 5575.09 6156.41 35.83 o
1 1 3 14.68 36.71 1.58 o
1 3 3 511.25 591.48 1.97 o
3 3 3 796.28 743.84 3.69 o
0 0 4 19155.79 18518.34 258.70 o
0 2 4 630.77 613.69 2.15 o
2 2 4 1628.35 1657.53 5.49 o
0 4 4 5037.09 4901.99 17.28 o
2 4 4 312.51 312.56 0.85 o
4 4 4 2448.74 2360.46 10.06 o
1 1 5 3702.74 3612.45 9.67 o
1 3 5 1018.27 989.92 1.79 o
3 3 5 572.84 597.41 1.53 o
1 5 5 1291.39 1328.99 3.20 o
3 5 5 665.71 652.71 1.74 o
5 5 5 395.43 411.77 2.33 o
0 0 6 2420.07 2608.63 12.48 o
0 2 6 3114.35 3103.97 7.62 o
2 2 6 240.89 230.74 0.69 o
0 4 6 558.96 571.57 1.47 o
2 4 6 1551.65 1479.70 2.62 o
4 4 6 270.15 244.06 0.80 o
0 6 6 952.58 938.56 3.63 o
2 6 6 152.86 151.08 0.57 o
4 6 6 548.50 521.59 1.64 o
6 6 6 34.23 38.00 0.59 o
1 1 7 23.36 28.18 0.22 o
1 3 7 16.81 21.24 0.21 o
3 3 7 37.31 32.73 0.35 o
1 5 7 119.71 119.66 0.34 o
3 5 7 121.44 121.27 0.37 o
5 5 7 97.05 91.91 0.49 o
1 7 7 53.19 53.14 0.37 o
3 7 7 83.38 81.76 0.48 o
5 7 7 51.51 58.61 0.48 o
7 7 7 62.19 79.59 1.04 o
0 0 8 304.68 353.20 2.17 o
0 2 8 0.72 0.77 0.10 o
2 2 8 237.57 232.36 0.79 o
0 4 8 372.87 353.54 1.09 o
2 4 8 33.56 31.92 0.19 o
4 4 8 406.12 367.18 1.22 o
0 6 8 41.36 42.44 0.33 o
2 6 8 341.09 330.51 0.90 o
4 6 8 56.81 51.39 0.28 o
6 6 8 182.35 187.28 0.89 o
0 8 8 205.01 197.20 1.25 o
2 8 8 51.92 51.06 0.43 o
4 8 8 196.16 188.02 0.96 o
6 8 8 37.44 39.75 0.56 o
8 8 8 96.37 93.69 1.69 o
1 1 9 192.26 181.54 0.68 o
1 3 9 172.95 168.14 0.46 o
3 3 9 172.96 180.08 0.71 o
1 5 9 153.83 152.96 0.47 o
3 5 9 159.53 155.61 0.50 o
5 5 9 87.93 82.70 0.52 o
1 7 9 88.21 88.38 0.39 o
3 7 9 86.01 86.79 0.40 o
5 7 9 68.53 68.20 0.40 o
7 7 9 39.79 42.99 0.64 o
1 9 9 50.11 50.50 0.57 o
3 9 9 58.05 58.04 0.68 o
5 9 9 32.21 28.51 0.56 o
7 9 9 33.31 31.83 0.62 o
9 9 9 12.90 11.34 0.94 o
0 0 10 475.11 442.11 2.89 o
0 2 10 854.72 844.50 2.55 o
2 2 10 291.26 306.30 1.11 o
0 4 10 203.16 200.60 0.77 o
2 4 10 489.81 500.71 1.27 o
4 4 10 111.16 109.05 0.59 o
0 6 10 280.27 272.85 1.17 o
2 6 10 83.92 84.68 0.40 o
4 6 10 180.02 173.94 0.61 o
6 6 10 25.65 24.18 0.49 o
0 8 10 33.86 33.92 0.51 o
2 8 10 128.38 132.22 0.73 o
4 8 10 27.27 25.83 0.38 o
6 8 10 63.83 61.98 0.57 o
8 8 10 12.95 12.52 0.49 o
0 10 10 59.68 58.74 1.04 o
2 10 10 15.80 15.26 0.46 o
4 10 10 44.12 41.89 0.68 o
6 10 10 7.80 7.06 0.41 o
1 1 11 222.56 195.23 0.86 o
1 3 11 141.17 139.56 0.48 o
3 3 11 106.83 117.23 0.65 o
1 5 11 80.13 73.04 0.36 o
3 5 11 55.76 55.03 0.33 o
5 5 11 36.86 33.08 0.53 o
1 7 11 39.97 38.93 0.42 o
3 7 11 38.85 41.52 0.41 o
5 7 11 18.88 19.74 0.36 o
7 7 11 20.93 25.35 0.56 o
1 9 11 23.62 25.23 0.40 o
3 9 11 18.71 20.27 0.38 o
5 9 11 17.34 18.45 0.44 o
1 11 11 14.26 13.47 0.59 o
0 0 12 91.08 79.56 1.09 o
0 2 12 7.75 7.64 0.23 o
2 2 12 74.30 87.89 0.56 o
0 4 12 68.93 67.32 0.58 o
2 4 12 8.12 10.09 0.22 o
4 4 12 56.74 57.85 0.78 o
0 6 12 10.87 8.13 0.35 o
2 6 12 59.31 58.37 0.48 o
4 6 12 9.23 8.57 0.24 o
6 6 12 36.96 41.15 0.70 o
0 8 12 44.89 47.60 0.73 o
2 8 12 11.10 13.92 0.33 o
4 8 12 36.31 41.15 0.51 o
6 8 12 7.96 9.83 0.47 o
0 10 12 8.77 9.22 0.79 o
2 10 12 27.79 29.47 2.07 o
1 1 13 0.96 0.01 0.22 o
1 3 13 3.82 3.56 0.19 o
3 3 13 6.48 8.04 0.33 o
1 5 13 11.09 7.77 0.25 o
3 5 13 15.02 14.72 0.29 o
5 5 13 13.44 11.74 0.42 o
1 7 13 16.74 18.45 0.36 o
3 7 13 15.06 18.55 0.34 o
5 7 13 17.11 19.97 0.42 o
0 0 14 16.36 15.27 0.81 o
0 2 14 56.69 63.86 0.69 o
2 2 14 16.93 23.38 0.48 o
0 4 14 17.83 19.22 0.49 o
2 4 14 52.30 60.87 0.52 o
4 4 14 17.29 19.22 0.48 o
0 6 14 43.53 47.46 0.72 o
2 6 14 15.98 18.63 0.36 o
1 1 15 63.11 58.41 0.70 o
1 3 15 47.64 49.00 0.47 o
3 3 15 38.65 42.66 0.74 o