#------------------------------------------------------------------------------
#$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009702.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_9009702
loop_
_publ_author_name
'Borene, J.'
'Cesbron, F.'
_publ_section_title
;
 Structure cristalline de la curienite Pb(UO2)2(VO4)2(H2O)5
;
_journal_name_full
'Bulletin de la Societe Francaise de Mineralogie et de Cristallographie'
_journal_page_first              8
_journal_page_last               14
_journal_volume                  94
_journal_year                    1971
_chemical_compound_source        'Mounana, Gabon'
_chemical_formula_sum            'H8 O16 Pb U2 V2'
_chemical_name_mineral           Curienite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.419
_cell_length_b                   8.494
_cell_length_c                   16.405
_cell_volume                     1451.826
_database_code_amcsd             0012133
_exptl_crystal_density_diffrn    4.800
_cod_original_formula_sum        'Pb U2 V2 O16 H8'
_cod_database_code               9009702
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,z
1/2-x,1/2+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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.02420 0.01864 0.00818 0.00000 0.00000 -0.00212
U -0.00330 0.00768 0.00136 0.00045 0.00000 0.00141
V -0.00715 0.00292 0.00000 0.00269 0.00000 0.00424
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
Pb 0.35260 0.00000 -0.25000 ? Pb 0
U 0.18570 0.02270 0.00280 ? U 0
V -0.03080 0.65420 0.04360 ? V 0
O1 0.10180 0.56550 -0.02310 -0.01013 O 0
O2 0.00550 0.63890 0.13940 0.02153 O 0
O3 0.01680 0.84970 0.01640 0.01646 O 0
O4 -0.19630 0.70220 0.01960 0.04306 O 0
O5 0.18010 0.07780 0.10060 -0.01393 O 0
O6 0.19370 -0.03280 -0.09400 0.00507 O 0
Wat1 0.23570 0.28510 -0.22450 0.02026 O 2
Wat2 0.53230 -0.18800 -0.18780 0.02533 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
;
2023-05-10T18:52:05+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 0012133