#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004674
loop_
_publ_author_name
'Hayden, L. A.'
'Burns, P. C.'
_publ_section_title
;
 The sharing of an edge between a uranyl pentagonal bipyramid and sulfate
 tetrahedron in the structure of KNa5[(UO2)(SO4)4](H2O)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              211
_journal_page_last               216
_journal_paper_doi               10.2113/gscanmin.40.1.211
_journal_volume                  40
_journal_year                    2002
_chemical_formula_structural     KNa5[(UO2)(SO4)4](H2O)
_chemical_formula_sum            'H2 K Na5 O19 S4 U'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.437
_cell_angle_gamma                90
_cell_length_a                   16.917
_cell_length_b                   5.5999
_cell_length_c                   35.340
_cell_volume                     3347.785
_exptl_crystal_density_diffrn    3.279
_cod_original_formula_sum        'U S4 K Na5 O19 H2'
_cod_database_code               9004674
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U(1) 0.01800 0.01500 0.01400 0.00200 0.00100 0.00000
S(1) 0.01600 0.01400 0.01500 0.00200 0.00100 -0.00200
S(2) 0.01700 0.01300 0.01700 0.00200 -0.00200 0.00000
S(3) 0.01900 0.01600 0.01700 0.00300 0.00400 -0.00100
S(4) 0.02400 0.01600 0.01700 0.00300 -0.00400 -0.00200
K(1) 0.07600 0.06400 0.03300 0.03300 0.01100 0.01900
Na(1) 0.02700 0.01800 0.03400 0.00200 0.01000 -0.00500
Na(2) 0.02300 0.02100 0.02600 -0.00200 -0.00100 -0.00200
Na(3) 0.02100 0.01900 0.03400 0.00000 -0.00500 0.00000
Na(4) 0.02600 0.02400 0.03400 0.00700 0.00300 0.00000
Na(5) 0.02500 0.02000 0.04700 0.00100 -0.00300 0.00400
Na(6) 0.03300 0.02300 0.02900 -0.00300 -0.00600 0.00000
O(1) 0.02800 0.01700 0.02400 -0.00400 0.00300 0.00100
O(2) 0.02600 0.01700 0.02100 -0.00200 0.00400 0.00200
O(3) 0.03500 0.01400 0.01900 0.00600 0.01100 0.00200
O(4) 0.01300 0.02600 0.02000 0.00200 -0.00100 -0.00600
O(5) 0.02400 0.01600 0.02600 -0.00100 0.00300 0.00100
O(6) 0.03200 0.02600 0.03800 0.01600 -0.00100 -0.00600
O(7) 0.02700 0.01400 0.02400 0.00300 0.00300 -0.00800
O(8) 0.03100 0.01300 0.02500 0.00500 0.00800 0.00300
O(9) 0.01900 0.02400 0.01500 0.00600 -0.00100 -0.00300
O(10) 0.02800 0.01300 0.02400 0.00200 -0.00200 0.00000
O(11) 0.03100 0.02000 0.02000 0.00500 0.00200 -0.00600
O(12) 0.02400 0.02400 0.05600 0.00800 -0.01300 -0.00100
O(13) 0.03200 0.01300 0.02400 0.00200 -0.00900 -0.00300
O(14) 0.02200 0.02300 0.03100 -0.00300 0.00500 0.00700
O(15) 0.02300 0.03400 0.02100 0.00300 -0.00200 0.00700
O(16) 0.02900 0.02000 0.02800 -0.00700 -0.00700 0.00000
O(17) 0.01900 0.03300 0.04700 0.00300 -0.00500 -0.00400
O(18) 0.05500 0.03400 0.02100 -0.01200 0.00800 -0.00300
Wat19 0.03900 0.05500 0.04400 -0.00500 0.00900 -0.00900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U(1) 0.06470 0.85430 0.13050 0.01600
S(1) -0.04060 0.05410 0.19420 0.01500
S(2) 0.19840 0.59470 0.20050 0.01600
S(3) 0.19330 0.74870 0.05230 0.01700
S(4) 0.44750 0.23070 0.04810 0.01900
K(1) 0.29120 0.43520 0.11830 0.05800
Na(1) 0.25000 0.25000 0.00000 0.02600
Na(2) 0.15050 0.10400 0.23630 0.02400
Na(3) 0.00000 0.57940 0.25000 0.02500
Na(4) 0.07540 0.28410 0.05050 0.02800
Na(5) 0.33200 0.06350 0.19920 0.03100
Na(6) 0.38830 0.70970 0.02390 0.02900
O(1) 0.11070 0.12860 0.11790 0.02300
O(2) -0.07990 0.86750 0.21610 0.02100
O(3) 0.14330 0.66970 0.08480 0.02300
O(4) 0.04610 0.01090 0.19480 0.01900
O(5) 0.01940 0.58310 0.14210 0.02200
O(6) 0.24230 0.38300 0.18940 0.03200
O(7) -0.06080 0.28720 0.20920 0.02200
O(8) 0.16700 0.98050 0.03820 0.02300
O(9) -0.06130 0.03170 0.15330 0.01900
O(10) 0.45660 -0.01250 0.06250 0.02200
O(11) 0.18260 0.56720 0.02300 0.02400
O(12) 0.36430 0.29930 0.04610 0.03500
O(13) 0.48710 0.40270 0.07540 0.02300
O(14) 0.12920 0.52560 0.22230 0.02500
O(15) 0.17460 0.72830 0.16570 0.02600
O(16) 0.24750 0.75870 0.22290 0.02600
O(17) 0.27510 0.75950 0.06530 0.03300
O(18) 0.48410 0.25900 0.01130 0.03700
Wat19 -0.15640 0.48910 0.13110 0.04600