#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003477.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_9003477
loop_
_publ_author_name
'Almond, P. M.'
'Albrecht-Schmitt T E'
_publ_section_title
;Hydrothermal synthesis and crystal chemistry of the new strontium uranyl
 selenites, Sr[(UO2)3(SeO3)2O2].4H2O and Sr[(UO2)(SeO3)2].2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              976
_journal_page_last               980
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     Sr[(UO2)3(SeO3)2O2].4H2O
_chemical_formula_sum            'H6.8 O18 Se2 Sr U3'
_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                 100.544
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.014
_cell_length_b                   7.0637
_cell_length_c                   7.1084
_cell_volume                     839.875
_database_code_amcsd             0003567
_exptl_crystal_density_diffrn    4.960
_cod_original_formula_sum        'U3 Sr Se2 O18 H6.8'
_cod_database_code               9003477
_amcsd_formula_title             Sr[(UO2)3(SeO3)2O2].4H2O
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
U(1) 0.00000 0.00000 0.00000 1.00000 0.00910 U 0
U(2) -0.10866 0.50000 0.95299 1.00000 0.00950 U 0
Sr 0.00000 -0.32210 0.50000 0.50000 0.00950 Sr 0
Se 0.20653 0.00000 0.11359 1.00000 0.01110 Se 0
O(1) 0.13720 0.17070 0.05940 1.00000 0.03100 O 0
O(2) 0.25090 0.00000 0.92110 1.00000 0.02400 O 0
O(3) 0.00000 -0.31580 0.00000 1.00000 0.03300 O 0
O(4) 0.00070 0.00000 0.74400 1.00000 0.02700 O 0
O(5) -0.10670 0.50000 0.20990 1.00000 0.02700 O 0
O(6) -0.11100 0.50000 0.69610 1.00000 0.02400 O 0
Wat(7) -0.14540 -0.13800 0.43300 0.50000 0.02600 O 2
Wat(8) -0.21270 -0.23500 0.47000 0.50000 0.02900 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
;
2023-05-23T09:17:41+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 0003567
