#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004629
_chemical_name 'Marthozite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 39
_journal_year 2001
_journal_page_first 797
_journal_page_last 807
_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
;
_chemical_formula_sum 'U3 Se2 Cu O22 H16'
_cell_length_a 6.9879
_cell_length_b 16.4537
_cell_length_c 17.2229
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1980.234
_symmetry_space_group_name_H-M 'P b n 21'
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_Uiso_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