#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016678.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_9016678
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 5
;
_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            'H12 Li2 O20 Se2 U3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.834
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5213
_cell_length_b                   7.0071
_cell_length_c                   17.3282
_cell_volume                     902.406
_database_code_amcsd             0019089
_exptl_crystal_density_diffrn    4.482
_cod_original_formula_sum        'U3 Se2 O20 Li2 H12'
_cod_database_code               9016678
_amcsd_formula_title             U6Se4O40Li4
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
U1 0.00000 0.00000 0.00000 1.00000 0.01847 U 0
U2 0.03774 0.49696 0.10730 1.00000 0.02063 U 0
Se1 0.09725 0.00825 0.20320 1.00000 0.02270 Se 0
O1 -0.02340 0.31550 -0.00160 1.00000 0.03380 O 0
O3 0.27820 0.46380 0.11390 1.00000 0.03840 O 0
O4 0.24220 0.02280 0.00430 1.00000 0.03730 O 0
O5 -0.19720 0.52620 0.11030 1.00000 0.03600 O 0
O6 -0.07290 -0.02860 0.25350 1.00000 0.03690 O 0
O7 0.00240 0.15950 0.13190 1.00000 0.04080 O 0
O8 0.08450 -0.17590 0.14140 1.00000 0.04900 O 0
Wat9 0.51610 0.29570 -0.00200 1.00000 0.09400 O 2
Wat10 -0.44850 0.79000 0.18130 1.00000 0.17400 O 2
Wat11 -0.59480 0.71300 0.31970 1.00000 0.17600 O 2
Li1 0.53100 0.48900 0.10100 1.00000 0.12800 Li 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
;
2023-05-10T18:57:16+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 0019089
