#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002426.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_9002426
loop_
_publ_author_name
'Cahill, C. L.'
'Burns, P. C.'
_publ_section_title
;
 The structure of agrinierite: a Sr-containing uranyl oxide hydrate mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1294
_journal_page_last               1297
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca0.65 H14 K2 O27 Sr0.35 U6'
_chemical_name_mineral           Agrinierite
_space_group_IT_number           42
_symmetry_space_group_name_Hall  'F -2 2'
_symmetry_space_group_name_H-M   'F 2 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.094
_cell_length_b                   14.127
_cell_length_c                   24.106
_cell_volume                     4799.648
_exptl_crystal_density_diffrn    5.561
_[local]_cod_chemical_formula_sum_orig 'U6 (Sr.35 Ca.65) K2 O27 H14'
_cod_database_code               9002426
_amcsd_database_code             AMCSD#0002510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2+y,1/2+z
x,y,-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
x,1/2+y,1/2-z
x,-y,z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2-y,1/2+z
x,-y,-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
x,1/2-y,1/2-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 0.01300 0.01700 0.01400 0.00000 0.00000 0.00000
U2 0.00800 0.01400 0.01900 0.00100 -0.00100 0.00200
U3 0.01100 0.01500 0.01700 0.00000 0.00000 0.00400
U4 0.00800 0.01500 0.01700 0.00100 0.00200 -0.00300
K2 0.06100 0.04300 0.01100 0.00000 0.00000 0.00000
K3 0.04800 0.02100 0.05400 0.00000 0.00900 0.00000
K4 0.01800 0.04200 0.02200 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
U1 0.37230 0.23360 0.50000 1.00000 0.01500
U2 0.58030 0.27100 0.59030 1.00000 0.01400
U3 0.61600 0.25000 0.75000 1.00000 0.01400
U4 0.32790 0.24020 0.33990 1.00000 0.01400
Sr1 0.67530 0.00000 0.65840 0.35000 0.02600
Ca1 0.67530 0.00000 0.65840 0.65000 0.02600
K2 0.49300 0.50000 0.50000 1.00000 0.03900
K3 0.65410 0.50000 0.66990 1.00000 0.04100
K4 0.56290 0.00000 0.50000 1.00000 0.02700
O1 0.29940 0.36290 0.35080 1.00000 0.00700
O2 0.55790 0.39720 0.58470 1.00000 0.01700
O-H4 0.74340 0.30360 0.56460 1.00000 0.02300
O5 0.54200 0.26400 0.50000 1.00000 0.02700
O6 0.43000 0.24290 0.41280 1.00000 0.02500
O7 0.67000 0.20250 0.83380 1.00000 0.01200
O-H8 0.48170 0.29080 0.30950 1.00000 0.02100
O9 0.89800 0.39000 0.50000 1.00000 0.01300
O10 0.60980 0.14460 0.59370 1.00000 0.01900
O11 0.28100 0.25000 0.25000 1.00000 0.01200
O12 0.35580 0.11800 0.32810 1.00000 0.02200
O13 0.61460 0.12550 0.72310 1.00000 0.02000
O14 0.34000 0.35900 0.50000 1.00000 0.02800
Wat1 0.46500 0.50000 0.68600 1.00000 0.05000
Wat2 0.29500 0.50000 0.74000 1.00000 0.02600
Wat3 0.23900 0.50000 0.56280 1.00000 0.02100
Wat4 0.50200 0.00000 0.64200 1.00000 0.03800
Wat5 0.77600 0.50000 0.57500 1.00000 0.03800