#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004912.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_9004912
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, T. M.'
_publ_section_title
;
 Structures of strontium- and barium-dominant compounds that contain the autunite-type sheet
 Sample: SrUAs11
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              721
_journal_page_last               733
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'As2 H22 O23 Sr0.84 U2'
_chemical_name_mineral           Sr[(UO2)(AsO4)]2(H2O)11
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.3778
_cell_length_b                   20.9611
_cell_length_c                   7.1703
_cell_volume                     2160.946
_exptl_crystal_density_diffrn    3.349
_[local]_cod_chemical_formula_sum_orig 'U2 As2 Sr.84 O23 H22'
_cod_database_code               9004912
_amcsd_database_code             AMCSD#0005968
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-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
U 0.01000 0.01900 0.01200 0.00000 0.00000 0.00000
As 0.01000 0.02500 0.01400 0.00000 0.00000 -0.00100
Sr 0.02300 0.04400 0.03300 0.00000 0.00000 0.00000
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
U 0.12510 0.54510 0.74850 1.00000 0.01400
As 0.12510 0.50020 0.24510 1.00000 0.01600
Sr 0.12490 0.75000 0.48200 0.84000 0.03400
O1 0.12560 0.46050 0.74880 1.00000 0.02900
O2 0.12630 0.63040 0.74200 1.00000 0.02400
O3 0.12840 0.54880 0.06340 1.00000 0.03100
O4 0.03260 0.45030 0.24260 1.00000 0.02400
O5 0.21700 0.45320 0.25150 1.00000 0.03600
O6 0.12240 0.54870 0.42980 1.00000 0.02900
Wat7 0.76190 0.25000 0.26280 1.00000 0.10900
Wat8 0.24180 0.66210 0.36700 1.00000 0.07500
Wat9 0.00810 0.66270 0.36830 1.00000 0.07200
Wat10 0.00490 0.25000 0.25770 1.00000 0.03700
Wat11 0.12470 0.75000 0.05880 1.00000 0.04700
Wat12 0.32090 0.65870 -0.01140 1.00000 0.07300
Wat13 0.07100 0.34090 0.01030 1.00000 0.07200