#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004486.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_9004486
loop_
_publ_author_name
'Burns, P. C.'
_publ_section_title
;
 The structure of compreignacite, K2((UO2)3O2(OH)3)2(H2O)7
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1061
_journal_page_last               1067
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'H12.62 K2.04 O28.84 U6'
_chemical_name_mineral           Compreignacite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8591
_cell_length_b                   7.1747
_cell_length_c                   12.1871
_cell_volume                     1299.262
_database_code_amcsd             0005561
_exptl_crystal_density_diffrn    5.066
_cod_original_formula_sum        'U6 K2.04 O28.84 H12.62'
_cod_database_code               9004486
loop_
_space_group_symop_operation_xyz
x,y,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,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,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_type_symbol
_atom_site_attached_hydrogens
U1 0.73021 0.04748 0.00000 1.00000 U 0
U2 0.75811 -0.00872 -0.30983 1.00000 U 0
K 0.00340 -0.14400 -0.12700 0.51000 K 0
O-H1 0.79590 -0.05800 -0.50000 1.00000 O 1
O2 0.60910 0.08200 0.00000 1.00000 O 0
O-H3 0.70480 -0.18590 -0.13820 1.00000 O 1
O4 0.87540 -0.03720 -0.27750 1.00000 O 0
O5 0.64200 0.02330 -0.34800 1.00000 O 0
O6 0.74750 0.18130 -0.16160 1.00000 O 0
O7 0.84830 -0.01200 0.00000 1.00000 O 0
Wat8 0.51950 -0.20100 -0.16220 1.00000 O 2
Wat9 0.00000 0.00000 0.50000 1.00000 O 2
Wat10 0.00600 -0.25700 -0.09000 0.46000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:38:11+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
;
2024-08-02T12:20:35+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005561
