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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004539.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_9004539
loop_
_publ_author_name
'Hill, F. C.'
'Burns, P. C.'
_publ_section_title
;
 The structure of a synthetic Cs uranyl oxide hydrate and its relationship to
 compreignacite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1283
_journal_page_last               1288
_journal_volume                  37
_journal_year                    1999
_chemical_formula_structural     Cs3[(UO2)12O7(OH)13](H2O)3
_chemical_formula_sum            'Cs3 H19 O47 U12'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   14.1241
_cell_length_b                   14.1241
_cell_length_c                   22.4073
_cell_volume                     3871.165
_exptl_crystal_density_diffrn    5.177
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig 'U12 Cs3 O47 H19'
_cod_database_code               9004539
_amcsd_database_code             AMCSD#0005591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
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
U1 0.01020 0.00680 0.01880 0.00360 0.00130 -0.00130
U2 0.00850 0.00970 0.02310 0.00570 -0.00240 -0.00120
U3 0.00820 0.00950 0.01990 0.00480 0.00030 0.00050
U4 0.00760 0.00850 0.01640 0.00330 -0.00020 -0.00020
Cs 0.04300 0.03500 0.02140 0.01710 0.00650 0.00410
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U1 0.47576 0.33444 -0.02919 ?
U2 0.35595 0.02470 -0.00859 ?
U3 0.35652 0.52352 0.00675 ?
U4 0.17139 0.15090 0.01209 ?
Cs 0.53030 0.45900 0.16350 ?
O1 0.36000 0.49300 0.08220 0.02380
O2 0.34800 0.54700 -0.06920 0.02190
O3 0.22000 0.18800 0.08600 0.02710
O4 0.11900 0.11800 -0.06000 0.02320
O5 0.45500 0.33900 0.89150 0.02360
O6 0.31100 -0.02000 -0.08440 0.02080
O7 0.33333 0.66667 0.03000 0.01540
O8 0.39500 0.06800 0.06700 0.01670
O9 0.49800 0.50400 -0.01800 0.02700
O10 0.50700 0.33100 0.04600 0.03950
O11 0.32400 0.15900 -0.02130 0.01440
O-H12 0.00000 0.00000 0.04600 0.00430
O-H13 0.16400 0.46000 0.02420 0.00910
O-H14 0.03200 0.20600 0.02700 0.01160
O-H15 0.52700 0.19800 -0.05230 0.01440
O-H16 0.28700 0.33100 -0.02190 0.02160
Wat17 0.34600 0.22100 0.19180 0.02810