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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011525.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_9011525
loop_
_publ_author_name
'Hennig, C.'
'Reck, G.'
'Reich, T.'
'Robberg, A.'
'Kraus, W.'
'Sieler, J.'
_publ_section_title
;
 EXAFS and XRD investigations of zeunerite and meta-zeunerite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              37
_journal_page_last               45
_journal_volume                  218
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Cu H12.656 O24 U2'
_chemical_name_mineral           Zeunerite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.1751
_cell_length_b                   7.1751
_cell_length_c                   20.8728
_cell_volume                     1074.575
_database_code_amcsd             0011096
_exptl_crystal_density_diffrn    3.357
_cod_original_formula_sum        'Cu U2 As2 O24 H12.656'
_cod_database_code               9011525
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Cu1 0.00000 0.00000 0.50000 0.85000 0.01500
Cu2 0.00000 0.00000 0.12100 0.07500 0.01500
U 0.00000 0.00000 0.29480 1.00000 0.01300
As 0.00000 0.50000 0.25000 1.00000 0.01700
O1 0.00000 0.00000 0.38250 1.00000 0.02900
O2 0.00000 0.00000 0.20990 1.00000 0.02600
O3 0.04070 0.31850 0.29830 0.50000 0.02500
Wat1 0.98400 0.73090 0.50000 0.50000 0.03500
Wat2 0.23540 0.58370 0.58680 0.50000 0.03200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011096