#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015138.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_9015138
loop_
_publ_author_name
'Fejfarova, K.'
'Plasil, J.'
'Yang, H.'
'Cejka, J.'
'Dusek, M.'
'Downs, R. T.'
'Barkley, M. C.'
'Skoda, R.'
_publ_section_title
;
 Revision of the crystal structure and chemical formula of weeksite,
 K2(UO2)2(Si5O13)*4H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              750
_journal_page_last               754
_journal_paper_doi               10.2138/am.2012.4025
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Anderson mine, Arizona, USA'
_chemical_formula_sum            'H15.716 K3.762 O41.858 Si10 U4'
_chemical_name_mineral           Weeksite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.578
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1957
_cell_length_b                   14.2291
_cell_length_c                   9.6305
_cell_volume                     1808.954
_database_code_amcsd             0018760
_exptl_crystal_density_diffrn    3.792
_cod_original_formula_sum        'U4 K3.762 Si10 O41.858 H15.716'
_cod_database_code               9015138
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
U1 0.09933 0.24679 0.89678 1.00000 0.01189 U 0
K1 -0.07070 0.00000 0.86020 0.95100 0.03690 K 0
K2 0.24600 0.00000 0.84330 0.93000 0.05400 K 0
Si1 0.00000 0.30680 0.50000 1.00000 0.01660 Si 0
Si2 0.18748 0.24984 0.24950 1.00000 0.01160 Si 0
Si3 0.29855 0.10998 0.50040 1.00000 0.01840 Si 0
O1 0.41050 0.12240 0.49960 1.00000 0.03300 O 0
O2 0.07120 0.24400 0.13700 1.00000 0.02300 O 0
O3 0.24720 0.25510 0.13670 1.00000 0.02400 O 0
O4 0.03660 0.24370 0.64730 1.00000 0.02300 O 0
O5 0.21620 0.15600 0.35460 1.00000 0.02700 O 0
O6 0.27050 0.00000 0.49980 1.00000 0.02200 O 0
O7 0.28920 0.15730 0.64670 1.00000 0.02600 O 0
O8 0.10200 0.12010 0.90550 1.00000 0.02900 O 0
O9 0.09900 0.37270 0.89720 1.00000 0.03200 O 0
Wat10 0.43100 0.00000 0.84110 1.00000 0.05300 O 2
Wat11 -0.26240 0.00000 0.84410 0.98000 0.05900 O 2
Wat12 0.00000 0.00000 0.50000 0.72000 0.03600 O 2
Wat13 0.00000 -0.07900 0.50000 0.25900 0.03600 O 2
Wat14 -0.04640 -0.06140 0.60200 0.28100 0.03600 O 2
Wat15 -0.09170 -0.06360 0.39800 0.26400 0.03600 O 2
Wat16 -0.44500 0.00000 0.70200 0.24000 0.02400 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:48+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 0018760
