#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013391.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_2013391_Fobs
loop_
_publ_author_name
'Massa, Werner'
'Yakubovich, Olga V.'
'Dimitrova, Olga V.'
_publ_section_title
;
 A new cubic form of caesium hexaaquamagnesium phosphate,
 Cs[Mg(H~2~O)~6~](PO~4~)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i83
_journal_page_last               i85
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.0308
_cell_length_b                   10.0308
_cell_length_c                   10.0308
_exptl_crystal_F_000             696.00
_reflns_d_resolution_high        0.7183
_[local]_cod_data_source_file    bc1018Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' o3813b in F-43m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            311.29
_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'
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 11491.74 11282.49 223.26 o
1 1 1 9293.16 8829.71 200.27 o
0 0 2 33325.70 34829.05 335.67 o
-2 2 2 96898.61 93772.26 1679.50 o
0 2 2 53050.66 52420.26 416.89 o
2 2 2 94844.80 93899.37 286.30 o
-1 1 3 18161.44 18332.33 88.24 o
1 1 3 19532.15 19751.02 132.94 o
-3 3 3 7528.36 7451.59 90.17 o
-1 3 3 12526.07 12729.53 74.44 o
1 3 3 13888.66 14290.71 93.81 o
3 3 3 8131.30 7762.35 355.27 o
0 0 4 73818.81 71807.27 434.11 o
-2 2 4 22778.64 22434.78 203.71 o
0 2 4 9073.55 8638.85 46.39 o
2 2 4 21676.23 20875.14 190.85 o
-4 4 4 22240.25 22498.90 417.71 o
-2 4 4 13249.08 13258.87 130.82 o
0 4 4 54544.66 54246.29 216.25 o
2 4 4 12634.71 12592.23 118.47 o
4 4 4 21611.18 21504.68 229.70 o
-1 1 5 21628.93 21953.92 213.40 o
1 1 5 20140.35 20671.98 126.58 o
-3 3 5 3808.49 3588.92 53.95 o
-1 3 5 6645.75 6485.53 39.31 o
1 3 5 7652.20 7533.55 38.48 o
3 3 5 3843.03 3754.85 52.73 o
-5 5 5 5450.35 5282.81 81.58 o
-3 5 5 4056.71 4173.47 49.81 o
-1 5 5 4243.88 4344.55 51.22 o
1 5 5 3278.98 3244.34 50.34 o
3 5 5 4679.15 4968.91 50.38 o
5 5 5 4854.59 4726.10 85.43 o
0 0 6 331.42 168.00 76.46 o
-2 2 6 12842.74 12743.30 96.42 o
0 2 6 16110.95 15779.06 105.22 o
2 2 6 12884.79 12888.14 76.82 o
-4 4 6 2034.44 2034.79 48.45 o
-2 4 6 14615.94 14618.06 62.30 o
0 4 6 7158.47 7138.35 38.11 o
2 4 6 14758.10 14954.57 63.09 o
4 4 6 2168.63 2262.10 48.01 o
-6 6 6 586.93 604.35 70.93 o
-4 6 6 4660.05 4761.75 47.65 o
-2 6 6 5854.75 5847.87 49.67 o
0 6 6 17617.71 18336.46 145.66 o
2 6 6 5770.44 5746.88 45.69 o
4 6 6 4689.92 4729.18 54.91 o
6 6 6 491.11 512.05 69.67 o
-1 1 7 5416.40 5295.64 58.48 o
1 1 7 5443.90 5455.19 54.52 o
-3 3 7 3096.75 3053.42 47.80 o
-1 3 7 2436.40 2337.15 34.80 o
1 3 7 2294.98 2246.13 35.99 o
3 3 7 2602.45 2584.32 48.34 o
-5 5 7 1381.12 1479.40 42.51 o
-3 5 7 1326.52 1235.32 29.29 o
-1 5 7 366.83 364.76 31.08 o
1 5 7 533.26 543.20 31.01 o
3 5 7 1171.34 1103.91 28.50 o
5 5 7 1537.99 1641.73 42.54 o
-7 7 7 180.54 118.77 70.43 o
-5 7 7 632.67 632.76 39.71 o
-3 7 7 473.37 456.59 40.33 o
-1 7 7 376.98 387.39 39.89 o
1 7 7 427.76 462.69 39.86 o
3 7 7 486.53 522.04 37.72 o
5 7 7 629.75 612.17 37.52 o
7 7 7 138.45 74.03 69.59 o
0 0 8 11282.01 11530.89 178.69 o
-2 2 8 5444.71 5568.22 56.78 o
0 2 8 4818.37 4804.73 36.02 o
2 2 8 5811.44 5963.40 69.67 o
-4 4 8 4479.05 4603.64 68.37 o
-2 4 8 4355.53 4444.35 34.36 o
0 4 8 8723.67 8946.93 46.25 o
2 4 8 4588.32 4672.92 36.71 o
4 4 8 4548.63 4640.97 44.14 o
-6 6 8 1429.38 1461.87 39.90 o
-4 6 8 1116.18 1130.46 27.99 o
-2 6 8 3093.23 3171.02 31.92 o
0 6 8 2073.54 2126.25 31.26 o
2 6 8 3087.33 3179.06 33.04 o
4 6 8 1112.41 1158.86 28.69 o
6 6 8 1453.45 1511.98 38.99 o
-8 8 8 362.82 227.58 79.32 o
-6 8 8 553.57 477.79 40.30 o
-4 8 8 1527.57 1478.59 42.31 o
-2 8 8 1633.43 1654.72 40.75 o
0 8 8 2050.87 2030.07 42.32 o
2 8 8 1544.11 1494.86 41.54 o
4 8 8 1423.90 1345.52 42.27 o
6 8 8 566.76 533.55 39.63 o
8 8 8 374.75 387.29 83.92 o
-1 1 9 1893.67 1916.90 52.45 o
1 1 9 1517.03 1551.19 45.89 o
-3 3 9 1230.45 1238.19 41.94 o
-1 3 9 683.57 692.16 31.24 o
1 3 9 730.84 746.11 30.93 o
3 3 9 963.26 963.02 40.33 o
-5 5 9 567.43 430.90 40.19 o
-3 5 9 485.94 473.61 31.07 o
-1 5 9 1420.23 1497.05 31.24 o
1 5 9 1193.83 1220.35 30.71 o
3 5 9 563.96 635.94 30.81 o
5 5 9 424.12 403.38 38.38 o
-7 7 9 52.91 44.48 43.45 o
-5 7 9 140.28 186.91 28.75 o
-3 7 9 88.65 81.76 29.39 o
-1 7 9 320.10 334.03 28.92 o
1 7 9 411.15 459.14 30.79 o
3 7 9 120.18 137.51 29.68 o
5 7 9 200.95 239.33 28.59 o
7 7 9 30.82 37.54 40.51 o
-5 9 9 76.50 56.75 43.67 o
-3 9 9 272.92 223.90 40.45 o
-1 9 9 121.89 95.51 42.25 o
1 9 9 96.83 99.34 46.57 o
3 9 9 338.76 355.15 43.36 o
5 9 9 48.65 59.73 42.66 o
0 0 10 1647.15 1718.90 64.78 o
-2 2 10 1737.14 1848.35 47.43 o
0 2 10 6053.73 6149.95 53.54 o
2 2 10 1820.19 1860.68 49.07 o
-4 4 10 604.60 610.72 43.42 o
-2 4 10 2813.97 2852.74 33.43 o
0 4 10 271.35 317.42 31.04 o
2 4 10 2884.40 2864.15 34.24 o
4 4 10 667.75 662.28 41.94 o
-6 6 10 479.58 381.38 40.65 o
-4 6 10 2126.58 2095.08 32.89 o
-2 6 10 440.35 444.98 30.79 o
0 6 10 1791.26 1734.78 33.06 o
2 6 10 406.94 393.23 32.27 o
4 6 10 2115.74 2025.28 31.17 o
6 6 10 458.54 411.62 38.41 o
-4 8 10 249.08 192.17 29.47 o
-2 8 10 804.26 771.69 31.93 o
0 8 10 165.51 161.98 33.64 o
2 8 10 776.88 758.23 32.90 o
4 8 10 239.71 208.76 31.76 o
-1 1 11 64.00 90.79 41.77 o
1 1 11 134.32 129.77 45.78 o
-3 3 11 155.46 174.83 48.47 o
-1 3 11 325.89 333.54 33.01 o
1 3 11 276.63 222.46 32.44 o
3 3 11 156.99 169.71 50.54 o
-5 5 11 88.14 133.84 49.24 o
-3 5 11 115.59 90.37 31.00 o
-1 5 11 339.49 338.05 32.08 o
1 5 11 394.46 389.40 31.86 o
3 5 11 83.17 57.82 31.41 o
5 5 11 133.02 182.00 43.65 o
-3 7 11 22.50 11.30 29.74 o
-1 7 11 216.20 196.69 31.83 o
1 7 11 205.90 153.44 31.85 o
3 7 11 32.17 31.54 30.77 o
0 0 12 2335.14 2344.34 113.12 o
-2 2 12 845.00 844.47 49.68 o
0 2 12 1119.30 1126.30 34.37 o
2 2 12 829.09 772.93 52.19 o
-4 4 12 829.23 671.56 49.99 o
-2 4 12 527.24 484.73 38.05 o
0 4 12 623.54 590.44 34.03 o
2 4 12 509.74 496.76 35.62 o
4 4 12 805.54 777.21 52.52 o
-2 6 12 291.78 239.11 35.33 o
0 6 12 98.65 115.34 33.92 o
2 6 12 298.22 262.07 34.49 o
-1 1 13 18.57 20.71 51.62 o
1 1 13 9.87 9.65 49.34 o
-3 3 13 30.56 129.77 54.22 o
-1 3 13 55.37 86.19 36.46 o
1 3 13 79.17 88.80 35.66 o
3 3 13 52.26 54.24 52.10 o
1 5 13 72.46 161.56 112.55 o