#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/15/9011526.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_9011526
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
 Sample: Ordered
;
_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            'As Cu0.5 H4 O10 U'
_chemical_name_mineral           Metazeunerite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1065
_cell_length_b                   7.1065
_cell_length_c                   17.4195
_cell_volume                     879.726
_database_code_amcsd             0011097
_exptl_crystal_density_diffrn    3.841
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'Cu.5 U As O10 H4'
_cod_database_code               9011526
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu 0.25000 0.25000 0.68920 0.50000 0.02100 Cu 0
U 0.25000 0.25000 0.44480 1.00000 0.01500 U 0
As 0.75000 0.25000 0.50000 1.00000 0.01700 As 0
O1 0.25000 0.25000 0.54730 1.00000 0.01700 O 0
O2 0.25000 0.25000 0.34290 1.00000 0.01800 O 0
O3 0.19870 0.56700 0.44100 1.00000 0.00800 O 0
Wat 0.18900 0.98200 0.69130 1.00000 0.02800 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:35+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011097
