#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/39/9003998.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_9003998
loop_
_publ_author_name
'Kabatko, K. A.'
'Burns, P. C.'
_publ_section_title
;
 A novel arrangement of silicate tetrahedra in the uranyl silicate sheet of
 oursinite, (Co0.8Mg0.2)[(UO2)(SiO3OH)]2(H2O)6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.2138/am.2006.1613
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Co0.8 H14 Mg0.2 O18 Si2 U2'
_chemical_name_mineral           Oursinite
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0494
_cell_length_b                   17.550
_cell_length_c                   12.734
_cell_volume                     1575.412
_database_code_amcsd             0004122
_exptl_crystal_density_diffrn    3.737
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        '(Co.8 Mg.2) U2 Si2 O18 H14'
_cod_database_code               9003998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-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
Co 0.00000 0.50000 0.00000 0.80000 0.02180 Co 0
Mg 0.00000 0.50000 0.00000 0.20000 0.02180 Mg 0
U 0.00000 0.20567 0.18049 1.00000 0.01210 U 0
Si 0.00000 0.29910 -0.07160 1.00000 0.01400 Si 0
O1 0.00000 0.10350 0.16850 1.00000 0.02300 O 0
O2 0.00000 0.30820 0.19440 1.00000 0.02200 O 0
O3 0.00000 0.22610 0.00600 1.00000 0.01770 O 0
O4 0.17560 0.30030 -0.15380 1.00000 0.01880 O 0
O-h5 0.00000 0.37790 0.00160 1.00000 0.02200 O 0
Ow6 0.20060 0.49790 0.11770 1.00000 0.05000 O 0
Ow7 0.50000 0.39980 0.12120 1.00000 0.03600 O 0
H1 0.00000 0.38200 0.07600 1.00000 0.05000 H 0
H2 0.27500 0.48300 0.06200 1.00000 0.05000 H 0
H3 0.23100 0.54900 0.13600 1.00000 0.05000 H 0
H4 0.50000 0.36900 0.18300 1.00000 0.05000 H 0
H5 0.50000 0.37700 0.05300 1.00000 0.05000 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:40:41+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
;
2024-08-02T12:20:27+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh5' -> 'O-h5'
;
