#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004552.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_9004552
loop_
_publ_author_name
'Burns, P. C.'
'Hill, F. C.'
_publ_section_title
;
 Implications of the synthesis and structure of the Sr analogue
 of curite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              175
_journal_page_last               181
_journal_paper_doi               10.2113/gscanmin.38.1.175
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'H5 O16 Sr2 U4'
_chemical_name_mineral           Curite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3143
_cell_length_b                   12.9609
_cell_length_c                   8.4053
_cell_volume                     1341.523
_database_code_amcsd             0005644
_exptl_crystal_density_diffrn    6.874
_cod_original_formula_sum        'U4 Sr2 O16 H5'
_cod_database_code               9004552
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U1 0.21316 0.08052 0.25000 ? U 0
U2 0.19875 0.06928 0.75000 ? U 0
U3 0.30511 0.28911 -0.01208 ? U 0
Sr1 0.05440 0.33630 0.25000 ? Sr 0
Sr2 0.01610 0.36490 0.75000 ? Sr 0
O1 0.23180 0.12660 0.00400 0.01500 O 0
O2 0.17000 0.34450 -0.03200 0.01700 O 0
Wat3 0.00000 0.50000 0.00000 0.02600 O 2
O4 0.05900 0.73510 -0.01600 0.01700 O 0
O5 0.07000 0.12200 0.25000 0.01600 O 0
O6 0.25900 0.25400 0.25000 0.01400 O 0
O7 0.35500 0.03900 0.25000 0.02000 O 0
O8 0.17300 0.49700 0.25000 0.03300 O 0
O9 0.19600 0.71300 0.25000 0.02000 O 0
O-H10 0.15000 0.91100 0.25000 0.01700 O 1
O11 0.42900 0.63800 0.25000 0.01300 O 0
O-H12 0.37800 0.44180 0.07900 0.02000 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
;
2023-05-10T18:49:16+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
;
2024-08-02T12:20:37+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH12' -> 'O-H12'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005644
