#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9012906
loop_
_publ_author_name
'Burns, P. C.'
'Finch, R. J.'
'Hawthorne, F. C.'
'Miller, M. L.'
'Ewing, R. C.'
_publ_section_title
;
 The crystal structure of ianthinite, [U4+2(UO2)4O6(OH)4](H2O)5: a possible
 phase for Pu4+ incorporation during the oxidation of spent nuclear fuel
 Locality: Shinkolobwe mine, Shaba, southern Congo
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              199
_journal_page_last               206
_journal_volume                  249
_journal_year                    1997
_chemical_formula_sum            'H22.458 O27 U6'
_chemical_name_mineral           Ianthinite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.178
_cell_length_b                   11.473
_cell_length_c                   30.39
_cell_volume                     2502.713
_[local]_cod_data_source_file    13017.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'U6 O27 H22.458'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2+x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
U1 0.00000 0.05900 0.00570 1.00000 0.04270
U2 0.01200 -0.24900 -0.01170 1.00000 0.07320
U3 0.01300 -0.55800 0.00770 1.00000 0.05520
U4 0.00800 -0.49600 0.23970 1.00000 0.00500
U5 0.00500 0.81400 0.25670 1.00000 0.00400
U6 0.01300 0.19290 0.25570 1.00000 0.00110
O1 0.08300 0.04300 0.06100 1.00000 0.00500
O2 -0.01600 0.06000 -0.05400 1.00000 0.00500
O3 0.00000 -0.52200 0.06500 1.00000 0.00500
O4 0.00800 -0.59300 -0.05000 1.00000 0.00500
O5 0.01300 0.76400 0.31300 1.00000 0.00500
O6 0.00200 0.85700 0.20000 1.00000 0.00500
O7 0.00400 0.21800 0.31400 1.00000 0.00500
O8 0.00800 0.13300 0.20100 1.00000 0.00500
O9 -0.16900 -0.11100 -0.00400 1.00000 0.00500
O10 -0.16600 -0.42000 -0.02000 1.00000 0.00500
O11 0.18600 -0.36600 0.24000 1.00000 0.00500
O12 0.83700 -0.35800 0.24100 1.00000 0.00500
O13 0.82200 -0.63300 0.24400 1.00000 0.00500
O14 0.20100 -0.63400 0.23800 1.00000 0.00500
O-Hl 0.19800 -0.12800 -0.04600 1.00000 0.00670
O-H2 0.00900 0.23400 0.03400 1.00000 0.00670
O-H3 0.21300 -0.37700 -0.04000 1.00000 0.00670
O-H4 0.05700 -0.01300 0.28500 1.00000 0.00670
Wat1 0.02500 -0.26200 -0.09500 1.00000 0.01420
Wat2 0.01400 -0.51900 0.16300 1.00000 0.01420
Wat3 -0.00100 -0.52000 0.31700 1.00000 0.01420
Wat4 0.01300 -0.23600 0.06600 1.00000 0.01420
Wat5 0.80100 0.91000 0.12600 1.00000 0.01420
Wat6 0.22600 0.89000 0.14100 1.00000 0.01420
Wat7 0.73200 0.09000 0.12100 1.00000 0.01420
Wat8 0.29100 0.12000 0.13400 1.00000 0.01420
Wat9a 0.67000 0.46900 0.13000 0.33333 0.01000
Wat9b 0.85800 -0.47000 -0.12800 0.33333 0.01000
Wat9c 0.00600 -0.59800 0.13000 0.33333 0.01000