#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004629.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_9004629
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Structure topology and hydrogen bonding in mathozite, Cu[(UO2)3(SeO3)2O2](H2O)8,
 a comparison with guilleminite, Ba[(UO2)3(SeO3)2O2](H2O)3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              797
_journal_page_last               807
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Cu H16 O22 Se2 U3'
_chemical_name_mineral           Marthozite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.9879
_cell_length_b                   16.4537
_cell_length_c                   17.2229
_cell_volume                     1980.234
_exptl_crystal_density_diffrn    4.373
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5397'
_[local]_cod_chemical_formula_sum_orig 'U3 Se2 Cu O22 H16'
_cod_database_code               9004629
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U(1) 0.20563 0.27827 0.50000 0.01370
U(2) 0.20222 0.20848 0.10493 0.01200
U(3) 0.21002 0.23414 0.89322 0.01390
Se(1) 0.19200 0.28770 0.29890 0.01600
Se(2) 0.19170 0.32390 0.69660 0.01490
Cu 0.19760 0.46220 0.11770 0.02310
O(1) 0.23250 0.20380 0.24410 0.01730
O(2) 0.04970 0.24660 0.37180 0.01700
O(3) 0.38610 0.29590 0.35600 0.02940
O(4) 0.24780 0.24340 0.75610 0.01970
O(5) 0.04580 0.28000 0.63070 0.01560
O(6) 0.37480 0.32440 0.63320 0.01890
O(7) 0.16700 0.38560 0.48880 0.01500
O(8) 0.25100 0.17090 0.51190 0.01890
O(9) 0.24930 0.09980 0.09940 0.01670
O(10) 0.15300 0.31480 0.12110 0.01150
O(11) 0.26130 0.12870 0.88470 0.01960
O(12) 0.16490 0.33960 0.89490 0.02700
O(13) 0.38240 0.24600 0.00300 0.01160
O(14) 0.51550 0.29480 0.49660 0.01250
Wat(1) -0.00160 0.46610 0.03030 0.02260
Wat(2) 0.37210 0.45010 0.20620 0.03070
Wat(3) -0.00510 0.49340 0.19010 0.02500
Wat(4) 0.39930 0.42420 0.04560 0.03720
Wat(5) 0.70450 0.39100 0.16790 0.03420
Wat(6) 0.02870 0.50910 0.34660 0.04710
Wat(7) 0.50510 0.42430 0.78890 0.03850
Wat(8) 0.48410 0.48670 0.42760 0.04120
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) 0.00980 0.01550 0.01570 0.00180 0.00810 0.00120
U(2) 0.01010 0.01480 0.01110 -0.00060 0.00730 -0.00070
U(3) 0.01160 0.01890 0.01120 0.00320 0.00750 0.00170
Se(1) 0.00970 0.02430 0.01390 -0.00060 0.00600 -0.00090
Se(2) 0.00610 0.02610 0.01250 0.00310 0.00590 -0.00070
Cu 0.02250 0.02360 0.02320 0.00030 0.00560 -0.00120