#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004892.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_9004892
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, M.'
_publ_section_title
;
 Divalent transition metals and magnesium in structures
 that contain the autunite-type sheet
 Sample: CoUP10
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1699
_journal_page_last               1718
_journal_paper_doi               10.2113/gscanmin.42.6.1699
_journal_volume                  42
_journal_year                    2004
_chemical_formula_structural     Co[UO2PO4]2(H2O)10
_chemical_formula_sum            'Co H20 O22 P2 U2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.440
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9490
_cell_length_b                   19.9348
_cell_length_c                   6.9620
_cell_volume                     964.396
_database_code_amcsd             0005988
_exptl_crystal_density_diffrn    3.337
_cod_original_formula_sum        'Co U2 P2 O22 H20'
_cod_database_code               9004892
_amcsd_formula_title             Co[UO2PO4]2(H2O)10
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
-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
Co 0.00000 0.50000 0.00000 0.02300 Co 0
U 0.45030 0.20830 0.98050 0.00900 U 0
P 0.94840 0.25150 0.97790 0.01100 P 0
O1 0.40740 0.20150 0.30700 0.01900 O 0
O2 0.48620 0.20420 0.65380 0.01900 O 0
O3 0.12470 0.20820 -0.06140 0.01800 O 0
O4 0.77900 0.20470 0.02130 0.01800 O 0
O5 0.45450 0.29750 0.98480 0.02200 O 0
O6 0.44630 0.11930 0.97890 0.02000 O 0
Wat1 0.59410 0.00350 0.21870 0.03900 O 2
Wat2 0.22950 0.57140 0.07210 0.03100 O 2
Wat3 0.82830 0.58170 0.94040 0.03200 O 2
Wat4 0.02290 0.08370 0.74260 0.03800 O 2
Wat5 0.93500 0.07390 0.14910 0.06600 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
;
2023-05-10T18:49:39+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 0005988
