#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016195.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_9016195
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 2
;
_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            'Co1.5 Cs H4 O26 Se2 U4'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.654
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.744
_cell_length_b                   14.380
_cell_length_c                   17.901
_cell_volume                     2187.237
_database_code_amcsd             0019086
_exptl_crystal_density_diffrn    5.318
_cod_original_cell_volume        2187.238
_cod_original_formula_sum        'Cs Co1.5 U4 Se2 O26 H4'
_cod_database_code               9016195
_amcsd_formula_title             U8Cs2Se4Co3O52
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cs -0.02890 0.75410 0.50661 0.50000 0.02580 Cs 0
Co1 -0.50000 0.75010 0.25000 0.50000 0.00800 Co 0
Co2 -0.06920 0.74960 0.36730 0.50000 0.04150 Co 0
U1 0.41430 0.98142 0.33236 1.00000 0.00760 U 0
U2 -0.08501 0.01863 0.33301 1.00000 0.00780 U 0
Se 0.24980 0.99138 0.50090 1.00000 0.01280 Se 0
O1 0.35200 0.00620 0.20650 1.00000 0.01700 O 0
O2 0.18200 0.92280 0.55810 1.00000 0.01400 O 0
O3 0.42000 0.10080 0.36410 1.00000 0.01400 O 0
O4 0.11900 0.05900 0.44800 1.00000 0.01800 O 0
O5 -0.08100 0.89860 0.36590 1.00000 0.01300 O 0
O6 0.38200 0.05940 0.55270 1.00000 0.01400 O 0
O7 0.31700 0.92430 0.44170 1.00000 0.01800 O 0
O8 -0.14700 0.99450 0.20500 1.00000 0.01000 O 0
Wat9 -0.29500 0.75260 0.33700 1.00000 0.02600 O 2
O10 -0.06800 0.74400 0.21300 0.50000 0.11000 O 0
O11 0.41700 0.85580 0.31170 1.00000 0.01500 O 0
O12 -0.08400 0.14320 0.31270 1.00000 0.01000 O 0
O13 -0.11700 0.75500 0.47900 0.50000 0.06400 O 0
O14 0.15380 0.74760 0.37000 1.00000 0.01200 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
;
2023-05-10T18:56:47+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 0019086
