#------------------------------------------------------------------------------
#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004910.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_9004910
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: SrUP11
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              721
_journal_page_last               733
_journal_volume                  43
_journal_year                    2005
_chemical_formula_structural     Sr[(UO2)(PO4)]2(H2O)11
_chemical_formula_sum            'H22 O23 P2 Sr0.795 U2'
_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                   14.042
_cell_length_b                   21.008
_cell_length_c                   6.997
_cell_volume                     2064.075
_exptl_crystal_density_diffrn    3.211
_[local]_cod_chemical_formula_sum_orig 'U2 P2 Sr.795 O23 H22'
_cod_database_code               9004910
_amcsd_database_code             AMCSD#0005966
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 0.01700 0.00900 0.00100 0.00000 0.00000
P 0.01000 0.02100 0.01000 0.00300 -0.00100 -0.00100
Sr 0.01300 0.02600 0.02000 0.00000 0.00000 0.00000
O1 0.02700 0.02200 0.03100 0.01400 0.00000 0.00000
O2 0.01700 0.02100 0.02600 0.00200 -0.00100 0.00000
O3 0.03800 0.03600 0.00900 -0.00400 -0.00300 0.00500
O4 0.00800 0.03200 0.04000 -0.00400 0.00000 0.00100
O5 0.01400 0.02600 0.02600 -0.00300 0.00200 -0.00100
O6 0.02500 0.03400 0.00800 -0.00400 0.00100 -0.00200
Wat7 0.05200 0.02200 0.04400 0.00000 -0.00900 0.00000
Wat8 0.03600 0.02200 0.13600 0.00600 0.02200 -0.00500
Wat9 0.04700 0.04000 0.09000 -0.01000 -0.02300 0.00200
Wat10 0.04200 0.02900 0.04400 0.00000 0.02000 0.00000
Wat11 0.02400 0.05100 0.04500 0.00000 -0.00300 0.00000
Wat12 0.05100 0.04000 0.06000 -0.00200 0.01400 -0.01100
Wat13 0.05600 0.03900 0.06100 0.00500 0.02400 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 0.12490 0.54140 0.74830 1.00000 0.01200
P 0.12380 0.50030 0.24610 1.00000 0.01400
Sr 0.12470 0.75000 0.46870 0.79500 0.02000
O1 0.12390 0.45670 0.74730 1.00000 0.02700
O2 0.12200 0.62600 0.74280 1.00000 0.02200
O3 0.12510 0.54370 0.06980 1.00000 0.02800
O4 0.03630 0.45830 0.24340 1.00000 0.02700
O5 0.21090 0.45560 0.25330 1.00000 0.02200
O6 0.12050 0.54530 0.42140 1.00000 0.02200
Wat7 0.74460 0.25000 0.26710 1.00000 0.03900
Wat8 0.24050 0.65930 0.34500 1.00000 0.06500
Wat9 0.00870 0.65930 0.35350 1.00000 0.05900
Wat10 0.99820 0.25000 0.26300 1.00000 0.03900
Wat11 0.12450 0.75000 0.06600 1.00000 0.04000
Wat12 0.17720 0.34310 0.47870 1.00000 0.05100
Wat13 0.07200 0.34330 0.01890 1.00000 0.05200