#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014173.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_9014173
loop_
_publ_author_name
'Plasil, J.'
'Fejfarova, K.'
'Novak, M.'
'Dusek, M.'
'Skoda, R.'
'Hlousek, J.'
'Cejka, J.'
'Majzlan, J.'
'Sejkora, J.'
'Machovic, V.'
'Talla, D.'
_publ_section_title
;
 Behounekite, U(SO4)2(H2O)4, From Jachymov (St Joachimsthal), Czech Republic:
 the first natural U4+ sulphate
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2739
_journal_page_last               2753
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Jachymov, Czech Republic'
_chemical_formula_sum            'H8 O12 S2 U'
_chemical_name_mineral           Behounekite
_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                   14.6464
_cell_length_b                   11.0786
_cell_length_c                   5.6910
_cell_volume                     923.431
_database_code_amcsd             0018561
_exptl_crystal_density_diffrn    3.612
_[local]_cod_chemical_formula_sum_orig 'U S2 O12 H8'
_cod_database_code               9014173
loop_
_space_group_symop_operation_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 0.01010 0.00750 0.01110 0.00000 0.00037 0.00000
S 0.00800 0.00700 0.01320 0.00030 0.00080 0.00010
O1 0.01400 0.01100 0.03400 0.00000 0.01500 0.00000
O2 0.01200 0.01800 0.03300 0.00300 0.00590 0.01290
O3 0.02500 0.01000 0.02100 0.00190 0.00110 0.00020
O4 0.02200 0.01000 0.01900 0.00220 0.00940 0.00100
O5 0.01400 0.02000 0.01900 0.01000 0.00590 0.00350
O6 0.01400 0.02100 0.02300 0.00260 0.00900 0.01120
O7 0.02200 0.01500 0.02600 0.00000 0.01800 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U 0.82892 0.75000 0.12581 0.00960
S 0.85080 0.44510 0.38560 0.00940
O1 0.97600 0.75000 0.30800 0.02000
O2 0.92440 0.62470 0.11040 0.02100
O3 0.83230 0.57570 0.35200 0.01900
O4 0.90650 0.42970 0.59430 0.01700
O5 0.76110 0.38390 0.41650 0.01800
O6 0.89490 0.39680 0.17510 0.01900
O7 0.70330 0.75000 0.38370 0.02100
H1 0.70100 0.68960 0.46700 0.02528
H2 0.91200 0.56800 0.19900 0.02526
H3 0.97700 0.64400 0.13000 0.02526
H5 1.00500 0.68920 0.34700 0.02362