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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/29/9012906.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_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
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              199
_journal_page_last               206
_journal_paper_doi               10.1016/S0022-3115(97)00212-2
_journal_volume                  249
_journal_year                    1997
_chemical_compound_source        'Shinkolobwe mine, Shaba, southern Congo'
_chemical_formula_sum            'H22.62 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                     2502.714
_database_code_amcsd             0013139
_exptl_crystal_density_diffrn    4.997
_cod_original_cell_volume        2502.713
_cod_original_formula_sum        'U6 O27 H22.62'
_cod_database_code               9012906
loop_
_space_group_symop_operation_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