#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004910.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_9004910
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, T. M.'
_publ_section_title
;Structures of strontium- and barium-dominant compounds that contain the
 autunite-type sheet Sample: SrUP11
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              721
_journal_page_last               733
_journal_paper_doi               10.2113/gscanmin.43.2.721
_journal_volume                  43
_journal_year                    2005
_chemical_formula_structural     Sr[(UO2)(PO4)]2(H2O)11
_chemical_formula_sum            'H22 O23 P2 Sr0.795 U2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.042
_cell_length_b                   21.008
_cell_length_c                   6.997
_cell_volume                     2064.075
_database_code_amcsd             0006006
_exptl_crystal_density_diffrn    3.211
_cod_original_formula_sum        'U2 P2 Sr.795 O23 H22'
_cod_database_code               9004910
_amcsd_formula_title             Sr[(UO2)(PO4)]2(H2O)11
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U 0.12490 0.54140 0.74830 1.00000 0.01200 U 0
P 0.12380 0.50030 0.24610 1.00000 0.01400 P 0
Sr 0.12470 0.75000 0.46870 0.79500 0.02000 Sr 0
O1 0.12390 0.45670 0.74730 1.00000 0.02700 O 0
O2 0.12200 0.62600 0.74280 1.00000 0.02200 O 0
O3 0.12510 0.54370 0.06980 1.00000 0.02800 O 0
O4 0.03630 0.45830 0.24340 1.00000 0.02700 O 0
O5 0.21090 0.45560 0.25330 1.00000 0.02200 O 0
O6 0.12050 0.54530 0.42140 1.00000 0.02200 O 0
Wat7 0.74460 0.25000 0.26710 1.00000 0.03900 O 2
Wat8 0.24050 0.65930 0.34500 1.00000 0.06500 O 2
Wat9 0.00870 0.65930 0.35350 1.00000 0.05900 O 2
Wat10 0.99820 0.25000 0.26300 1.00000 0.03900 O 2
Wat11 0.12450 0.75000 0.06600 1.00000 0.04000 O 2
Wat12 0.17720 0.34310 0.47870 1.00000 0.05100 O 2
Wat13 0.07200 0.34330 0.01890 1.00000 0.05200 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:42+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 0006006
