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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004756.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_9004756
loop_
_publ_author_name
'Burns, P. C.'
'Deely, K. M.'
'Hayden, L. A.'
_publ_section_title
;
 The crystal chemistry of the zippeite group
 Sample: SZIPPNH4I
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              687
_journal_page_last               706
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'H2 N4 O21 S2 U4'
_chemical_name_mineral           Zippeite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.117
_cell_angle_gamma                90
_cell_length_a                   8.6987
_cell_length_b                   14.166
_cell_length_c                   17.847
_cell_volume                     2132.794
_exptl_crystal_density_diffrn    4.392
_[local]_cod_chemical_formula_sum_orig 'U4 S2 N4 O21 H2'
_cod_database_code               9004756
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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) 0.66630 0.23190 0.33470 0.01100
U(2) 0.33390 0.26810 0.16540 0.01100
S(1) 0.00000 0.25490 0.00000 0.02000
S(2) 0.00000 0.23610 0.50000 0.00700
NH4(1) 0.72500 0.50000 0.50510 0.02900
NH4(2) 0.30400 0.00000 0.01180 0.02600
NH4(3) 0.54900 0.00000 0.15980 0.03600
NH4(4) 0.44900 0.50000 0.32650 0.02200
O(1) -0.11390 0.17550 0.44610 0.01200
O(2) -0.12340 0.31770 -0.04810 0.02400
O(3) 0.40200 0.24330 0.29470 0.01800
O(4) -0.06900 0.19290 0.04880 0.02100
O(5) -0.07710 0.29730 0.54740 0.01500
O(6) 0.60000 0.23950 0.20530 0.00800
O(7) 0.65600 0.10500 0.31970 0.02100
O(8) 0.35300 0.39500 0.17860 0.01900
O(9) 0.30900 0.14610 0.13810 0.02100
O(10) 0.68300 0.35490 0.35810 0.02100
Wat(11) 0.93700 0.50000 0.40110 0.03300