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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014149.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_9014149
loop_
_publ_author_name
'Plasil, J.'
'Mills, S. J.'
'Fejfarova, K.'
'Dusek, M.'
'Novak, M.'
'Skoda, R.'
'Cejka, J.'
'Sejkora, J.'
_publ_section_title
;
 The crystal structure of natural zippeite, K1.85H+0.15[(UO2)4O2(SO4)2(OH)2](H2O)4,
 from Jachymov, Czech Republic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1089
_journal_page_last               1103
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Jachymov, Czech Republic'
_chemical_formula_sum            'H5.08 K0.92 O12 S U2'
_chemical_name_mineral           Zippeite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.524
_cell_angle_gamma                90
_cell_length_a                   8.7802
_cell_length_b                   13.9903
_cell_length_c                   8.8630
_cell_volume                     1053.918
_database_code_amcsd             0018658
_exptl_crystal_density_diffrn    4.671
_[local]_cod_chemical_formula_sum_orig 'U2 S K.92 H5.08 O12'
_cod_database_code               9014149
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
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 0.32998 0.23438 0.32576 1.00000 0.02790
S 0.50000 0.25790 0.00000 1.00000 0.02300
K1 0.11800 0.50000 0.35300 0.24000 0.06300
H1 0.11800 0.50000 0.35300 0.04000 0.06300
K2 -0.06700 0.50000 -0.23300 0.68000 0.06300
H2 -0.06700 0.50000 -0.23300 0.04000 0.06300
O1 0.12330 0.18000 0.09600 1.00000 0.03100
O2 0.43500 0.19610 0.10300 1.00000 0.03200
O3 0.30300 0.35560 0.27500 1.00000 0.04100
O4 0.35300 0.11070 0.36300 1.00000 0.03900
O5 0.10200 0.23690 0.41000 0.50000 0.05500
O-H5 0.10200 0.23690 0.41000 0.50000 0.05500
WatO6a 0.06100 0.00000 0.30000 0.47000 0.04700
WatO6b 0.07400 0.00000 0.39900 0.53000 0.04700
WatO7a 0.22500 0.50000 -0.01100 0.75000 0.05500
WatO7b 0.33400 0.50000 0.01500 0.25000 0.05500