#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015801.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_9015801
loop_
_publ_author_name
'Wylie, E. M.'
'Burns, P. C.'
_publ_section_title
;
 Crystal structures of six new uranyl selenate and selenite compounds and
 their relationship with uranyl mineral structures
 Note: Compound 3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              147
_journal_page_last               157
_journal_paper_doi               10.3749/canmin.50.1.147
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cs H5 O12 Se U2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.9640
_cell_angle_beta                 99.1550
_cell_angle_gamma                117.3180
_cell_formula_units_Z            2
_cell_length_a                   8.6877
_cell_length_b                   8.7164
_cell_length_c                   8.9589
_cell_volume                     582.847
_database_code_amcsd             0019087
_exptl_crystal_density_diffrn    5.043
_cod_original_formula_sum        'U2 Cs Se (O12 H5)'
_cod_database_code               9015801
_amcsd_formula_title             U4Cs2Se2O24
loop_
_space_group_symop_operation_xyz
x,y,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
U1 0.40983 0.45918 0.17077 1.00000 0.01212 U 0
U2 0.07798 0.11485 0.82659 1.00000 0.01215 U 0
Cs1 0.09808 0.59898 0.77091 1.00000 0.04140 Cs 0
Se1 0.24977 0.24396 0.49124 1.00000 0.01250 Se 0
Wat1 0.27420 -0.22980 0.51050 1.00000 0.08200 O 2
Wat2 0.59210 0.03530 0.87140 1.00000 0.07300 O 2
O3 0.16900 0.11860 1.08970 1.00000 0.01660 O 0
O4 0.24680 0.37310 0.37170 1.00000 0.01780 O 0
O5 0.12400 0.25150 0.60560 1.00000 0.01860 O 0
O-H6 0.72490 0.43810 -0.12240 1.00000 0.02200 O 1
O7 -0.01530 0.24910 0.88250 1.00000 0.01960 O 0
O8 0.35820 0.34950 0.91730 1.00000 0.01600 O 0
O9 0.44940 0.30990 0.59690 1.00000 0.01890 O 0
O10 0.16040 -0.02750 0.76780 1.00000 0.02110 O 0
O11 0.17890 0.04630 0.39500 1.00000 0.02170 O 0
O12 0.53960 0.36190 0.24100 1.00000 0.02130 O 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:23+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 0019087
