#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104130.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_2104130_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                   9.1295
_cell_length_b                   9.1295
_cell_length_c                   9.1295
_exptl_crystal_F_000             504.00
_reflns_d_resolution_high        0.6961
_[local]_cod_data_source_file    bp5011Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' xx225 in Fm-3m'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            196.67
_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 25735.74 26267.26 406.52 o
0 0 2 24664.88 23248.27 390.64 o
0 2 2 24992.13 24681.10 253.35 o
2 2 2 40.71 35.56 2.49 o
1 1 3 5216.90 5034.28 38.49 o
1 3 3 2109.26 1911.94 14.22 o
3 3 3 1381.84 1417.67 18.71 o
0 0 4 38678.10 39533.92 660.49 o
0 2 4 6661.79 6489.22 49.64 o
2 2 4 8887.07 9126.66 72.23 o
0 4 4 11229.56 11306.86 116.44 o
2 4 4 3285.61 3287.30 25.12 o
4 4 4 5106.26 5038.17 69.11 o
1 1 5 9557.32 10022.04 80.93 o
1 3 5 4140.71 4175.40 22.10 o
3 3 5 2840.00 2847.75 21.55 o
1 5 5 2832.40 2860.15 21.92 o
3 5 5 1619.23 1631.73 13.37 o
5 5 5 718.79 684.12 9.86 o
0 0 6 5870.85 6395.98 93.57 o
0 2 6 5607.84 5810.14 44.49 o
2 2 6 1295.16 1362.68 10.42 o
0 4 6 1596.44 1566.97 13.05 o
2 4 6 2475.54 2431.70 13.38 o
4 4 6 692.12 648.82 5.29 o
0 6 6 1228.42 1211.28 15.42 o
2 6 6 378.66 382.00 3.86 o
4 6 6 521.69 502.35 4.45 o
6 6 6 53.54 61.54 1.76 o
1 1 7 709.21 783.80 6.57 o
1 3 7 399.49 402.97 2.45 o
3 3 7 345.09 345.83 3.06 o
1 5 7 434.31 439.72 2.83 o
3 5 7 332.43 310.11 2.21 o
5 5 7 160.97 167.09 1.88 o
1 7 7 109.06 112.51 1.37 o
3 7 7 97.51 99.97 1.36 o
5 7 7 58.01 55.09 1.09 o
7 7 7 27.77 36.14 1.96 o
0 0 8 1269.11 1340.26 23.05 o
0 2 8 235.29 239.79 2.28 o
2 2 8 561.85 564.32 4.95 o
0 4 8 652.94 627.94 5.49 o
2 4 8 201.68 193.00 1.45 o
4 4 8 435.87 409.08 4.06 o
0 6 8 107.55 110.88 1.42 o
2 6 8 274.18 271.54 2.09 o
4 6 8 63.92 59.75 0.77 o
6 6 8 75.32 82.24 1.45 o
0 8 8 70.87 71.27 1.79 o
2 8 8 18.18 17.36 0.71 o
4 8 8 54.59 53.02 1.19 o
6 8 8 6.50 6.29 0.87 o
1 1 9 486.09 484.05 4.61 o
1 3 9 297.84 300.82 2.14 o
3 3 9 239.20 241.88 2.65 o
1 5 9 203.99 203.78 1.81 o
3 5 9 149.55 155.85 1.41 o
5 5 9 67.23 59.16 1.24 o
1 7 9 41.58 43.36 0.69 o
3 7 9 35.81 31.61 0.63 o
5 7 9 17.81 19.97 0.72 o
1 9 9 7.13 7.19 0.81 o
3 9 9 6.37 6.50 0.99 o
0 0 10 425.42 427.32 8.00 o
0 2 10 490.62 491.25 4.73 o
2 2 10 156.55 164.97 1.92 o
0 4 10 122.03 117.10 1.67 o
2 4 10 209.17 222.40 1.92 o
4 4 10 42.99 47.88 1.05 o
0 6 10 90.89 86.89 1.51 o
2 6 10 22.85 22.73 0.59 o
4 6 10 33.63 33.83 0.83 o
6 6 10 0.61 3.82 1.80 o
0 8 10 1.53 1.41 0.80 o
2 8 10 12.32 11.90 0.73 o
1 1 11 55.93 50.89 0.96 o
1 3 11 20.77 18.60 0.49 o
3 3 11 9.97 12.19 0.67 o
1 5 11 10.62 8.77 0.54 o
3 5 11 4.26 2.62 0.52 o
5 5 11 0.54 1.54 0.80 o
1 7 11 0.94 2.13 0.54 o
0 0 12 0.65 1.44 1.08 o
0 2 12 12.70 12.99 0.68 o
2 2 12 0.88 0.07 0.59 o
0 4 12 0.02 1.65 0.69 o
2 4 12 8.34 9.30 0.59 o
1 1 13 17.29 17.58 0.90 o