#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/41/2104131.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_2104131_Fobs
loop_
_publ_author_name
'Udovenko, A. A.'
'Laptash, N. M.'
_publ_section_title
;
 Orientational disorder in crystals of (NH~4~)~3~MoO~3~F~3~ and
 (NH~4~)~3~WO~3~F~3~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              305
_journal_page_last               311
_journal_volume                  64
_journal_year                    2008
_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                   9.1563
_cell_length_b                   9.1563
_cell_length_c                   9.1563
_exptl_crystal_F_000             631.98
_reflns_d_resolution_high        0.7150
_[local]_cod_data_source_file    bp5011IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' WOF in Fm-3m'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            306.97
_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 83649.66 81550.66 1482.62 o
0 0 2 81830.27 84195.39 1299.39 o
0 2 2 77368.24 79673.94 889.01 o
2 2 2 15375.07 14711.50 195.08 o
1 1 3 35567.90 35335.55 260.40 o
1 3 3 22609.48 22104.79 174.88 o
3 3 3 17417.03 18072.73 275.43 o
0 0 4 94230.67 90613.93 1432.56 o
0 2 4 35558.68 34658.21 259.74 o
2 2 4 39083.26 40216.40 314.21 o
0 4 4 39532.55 40260.64 416.98 o
2 4 4 20812.09 20801.25 165.96 o
4 4 4 21860.47 20873.26 355.00 o
1 1 5 38284.03 37838.00 283.57 o
1 3 5 23958.81 24060.55 132.54 o
3 3 5 17968.43 17830.29 155.17 o
1 5 5 15874.72 15820.12 128.21 o
3 5 5 11663.60 11581.86 102.66 o
5 5 5 6552.87 6688.12 117.60 o
0 0 6 26226.24 27299.47 404.85 o
0 2 6 27059.32 27422.70 213.26 o
2 2 6 14737.69 14887.22 113.77 o
0 4 6 12900.24 12959.26 104.08 o
2 4 6 15709.31 15707.89 92.60 o
4 4 6 7743.19 7804.07 74.37 o
0 6 6 9215.83 9126.09 128.78 o
2 6 6 6047.52 6034.22 57.43 o
4 6 6 5627.73 5488.47 60.28 o
6 6 6 2195.59 2197.13 51.19 o
1 1 7 10112.24 10323.47 82.78 o
1 3 7 8100.81 8165.11 48.24 o
3 3 7 7079.54 7138.40 67.03 o
1 5 7 6035.63 6174.54 38.99 o
3 5 7 5070.00 5021.48 36.90 o
5 5 7 3105.06 3116.40 37.62 o
1 7 7 3034.69 3013.69 33.43 o
3 7 7 2688.42 2692.34 33.32 o
5 7 7 1708.96 1679.53 26.10 o
7 7 7 997.19 1104.01 38.52 o
0 0 8 10148.87 10111.94 167.36 o
0 2 8 5966.37 5989.15 50.69 o
2 2 8 7756.66 7839.79 71.90 o
0 4 8 6675.40 6598.85 59.42 o
2 4 8 4482.54 4459.72 31.39 o
4 4 8 4672.01 4541.34 46.18 o
0 6 8 2869.88 2895.87 32.39 o
2 6 8 3773.81 3723.72 28.82 o
4 6 8 1994.63 1930.91 19.19 o
6 6 8 1571.14 1617.36 27.37 o
0 8 8 1826.96 1825.38 38.69 o
2 8 8 1310.81 1306.35 23.42 o
4 8 8 1321.94 1332.36 24.28 o
6 8 8 587.12 590.66 23.42 o
1 1 9 5738.95 5786.25 52.57 o
1 3 9 4442.64 4444.68 33.67 o
3 3 9 3660.38 3693.85 40.98 o
1 5 9 2937.97 2949.78 24.39 o
3 5 9 2395.22 2400.12 21.69 o
5 5 9 1443.35 1421.78 22.93 o
1 7 9 1432.12 1428.13 16.97 o
3 7 9 1221.43 1186.74 15.84 o
5 7 9 762.51 789.45 14.08 o
1 9 9 599.43 595.85 19.14 o
0 0 10 4328.30 4462.59 96.25 o
0 2 10 4663.07 4674.90 46.72 o
2 2 10 3000.42 3068.38 35.22 o
0 4 10 2333.29 2301.25 29.15 o
2 4 10 2743.53 2801.74 24.45 o
4 4 10 1382.02 1423.07 23.61 o
0 6 10 1669.09 1646.00 26.17 o
2 6 10 1123.50 1102.64 15.52 o
4 6 10 1017.20 1015.90 15.29 o
0 8 10 525.32 547.39 18.90 o
1 1 11 1960.68 1920.77 24.46 o
1 3 11 1457.25 1424.64 15.32 o
3 3 11 1136.62 1155.18 21.11 o
1 5 11 941.79 934.64 14.20 o
3 5 11 733.78 714.77 12.82 o
0 0 12 989.50 1006.57 37.82 o
0 2 12 601.78 595.94 15.29 o
2 2 12 766.63 775.28 17.45 o
0 4 12 664.09 683.39 17.40 o
2 4 12 427.47 429.73 12.41 o