#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012786.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_9012786
loop_
_publ_author_name
'Ryan, R. R.'
'Rosenzweig, A.'
_publ_section_title
;
 Sklodowskite, MgO*2UO3*2SiO2*7H2O
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              611
_journal_page_last               615
_journal_volume                  6
_journal_year                    1977
_chemical_compound_source        'Naica, Chihuahua, Mexico'
_chemical_formula_sum            'H10 Mg O18 Si2 U2'
_chemical_name_mineral           Sklodowskite
_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                 105.9
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3820
_cell_length_b                   7.047
_cell_length_c                   6.610
_cell_volume                     778.688
_database_code_amcsd             0012337
_exptl_crystal_density_diffrn    3.645
_cod_original_formula_sum        'Mg U2 Si2 O18 H10'
_cod_database_code               9012786
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.01400 0.02100 0.01900 0.00000 0.00300 0.00000
U 0.01440 0.00800 0.00840 0.00000 0.00370 0.00000
Si 0.01670 0.00880 0.00810 0.00000 0.00490 0.00000
O1 0.01900 0.01900 0.02600 0.00000 0.00800 0.00000
O2 0.01700 0.02800 0.01700 0.00000 0.00200 0.00000
O3 0.01800 0.01800 0.00900 0.00000 0.00400 0.00000
O4 0.01700 0.03200 0.01600 0.00000 0.00600 0.00000
O5 0.03100 0.00800 0.00800 0.00200 0.00700 0.00000
Wat 0.03300 0.14200 0.15500 0.00800 0.01300 0.12600
O-H3 0.03100 0.05900 0.04800 0.00000 0.01200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.50000 0.50000 0.50000 Mg 0
U 0.25763 0.00000 0.13838 U 0
Si 0.28360 0.50000 0.35780 Si 0
O1 0.36390 0.00000 0.16190 O 0
O2 0.15090 0.00000 0.10650 O 0
O3 0.22630 0.50000 0.51190 O 0
O4 0.37790 0.50000 0.50160 O 0
O5 0.26730 0.32430 0.19170 O 0
Wat 0.51960 0.30290 0.73010 O 2
O-H3 0.57600 0.00000 0.22750 O 1
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
;
2023-05-10T18:54:15+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012337