#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010599.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_9010599
loop_
_publ_author_name
'Finch, R. J.'
'Burns, P. C.'
'Hawthorne, F. C.'
'Ewing, R. C.'
_publ_section_title
;
 Refinement of the crystal structure of billietite, Ba [(UO2)6 O4 (OH)6] (H2O)8
 Locality: Shaba, Democratic Republic of Congo
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1197
_journal_page_last               1205
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Ba H6 O30 U6'
_chemical_name_mineral           Billietite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0941
_cell_length_b                   30.211
_cell_length_c                   7.1563
_cell_volume                     2614.732
_[local]_cod_data_source_file    05650.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ba U6 O30 H6'
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_U_iso_or_equiv
Ba 0.63786 0.87627 0.31550 0.02060
U1 0.55842 0.74671 0.00092 0.01100
U2 0.74723 0.73833 0.53910 0.01160
U3 0.93753 0.74265 0.99884 0.01080
U4 0.55865 0.00466 0.01958 0.01130
U5 0.94118 0.00557 0.01401 0.01150
U6 0.74929 0.01411 0.44810 0.01130
O1 0.52130 0.69030 0.95200 0.02000
O2 0.59900 0.80240 0.05800 0.01760
O3 0.74310 0.68040 0.59900 0.01830
O4 0.74640 0.79360 0.44500 0.01710
O5 0.97530 0.68660 0.95200 0.01690
O6 0.89930 0.79830 0.05200 0.02020
O7 0.60620 0.94770 0.03200 0.02320
O8 0.51150 0.06160 0.01100 0.01660
O9 0.89650 0.94940 0.98000 0.02300
O10 0.98350 0.06240 0.03900 0.01900
O11 0.73810 0.95380 0.47300 0.01940
O12 0.75470 0.07330 0.43200 0.01160
O-H13 0.60160 0.72380 0.32200 0.01390
O14 0.59350 0.75580 0.69100 0.01570
O15 0.90380 0.74960 0.68800 0.01070
O-H16 0.89120 0.72110 0.32200 0.01390
O-H17 0.74640 0.72440 0.96800 0.01840
O18 0.57790 0.01360 0.32600 0.01660
O-H19 0.61470 0.02100 0.69700 0.01370
O-H20 0.88800 0.02290 0.69100 0.01280
O21 0.91610 0.00430 0.32500 0.02050
O-H22 0.74920 0.02720 0.07600 0.01520
OW23 0.77390 0.87330 0.99500 0.03020
OW24 0.92200 0.63120 0.31400 0.03190
OW25 0.41290 0.88830 0.20200 0.03270
OW26 0.91790 0.11440 0.69000 0.03820
OW27 0.56450 0.63450 0.30000 0.04110
OW28 0.74190 0.62490 0.02500 0.05390
OW29 0.63400 0.86020 0.69600 0.05230
OW30 0.86400 0.87550 0.39000 0.04520
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
Ba 0.01850 0.02130 0.02200 -0.00110 0.00030 0.00050
U1 0.00930 0.01530 0.00840 -0.00030 -0.00010 -0.00010
U2 0.00790 0.01540 0.01150 -0.00010 -0.00050 0.00060
U3 0.00830 0.01560 0.00850 0.00060 -0.00010 -0.00050
U4 0.00910 0.01720 0.00760 -0.00040 -0.00050 -0.00040
U5 0.00930 0.01730 0.00790 0.00030 0.00040 -0.00050
U6 0.00670 0.01660 0.01040 0.00020 0.00000 -0.00060