#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011744.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_9011744
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Crystal structure refinement of two francevillites, (Ba,Pb)[(UO2)2V2O8]*5H2O
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              552
_journal_page_last               560
_journal_volume                  1986
_journal_year                    1986
_chemical_compound_source        'Mounana, near Franceville, Gabon'
_chemical_formula_sum            'Ba0.96 H10 O17 Pb0.04 U2 V2'
_chemical_name_mineral           Francevillite
_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                   8.510
_cell_length_c                   16.7630
_cell_volume                     1486.303
_database_code_amcsd             0014806
_exptl_crystal_density_diffrn    4.469
_cod_original_formula_sum        '(Ba.96 Pb.04) U2 V2 O17 H10'
_cod_database_code               9011744
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
Ba 0.02761 0.03255 0.02064 0.00000 0.00000 0.00266
Pb 0.02761 0.03255 0.02064 0.00000 0.00000 0.00266
U 0.00975 0.01381 0.01647 0.00114 0.00000 -0.00038
V 0.01229 0.01355 0.01976 0.00114 0.00000 -0.00038
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
Ba 0.33230 0.00000 0.25000 0.96000 0.02685 Ba 0
Pb 0.33230 0.00000 0.25000 0.04000 0.02685 Pb 0
U 0.18504 0.02194 -0.00376 1.00000 0.01267 U 0
V 0.03121 0.34636 0.04243 1.00000 0.01520 V 0
O1 0.17040 0.06040 -0.10840 1.00000 0.02660 O 0
O2 0.20310 -0.02120 0.10080 1.00000 0.02153 O 0
O3 -0.00560 0.35960 0.13550 1.00000 0.02533 O 0
O4 -0.09760 0.43790 -0.02030 1.00000 0.01900 O 0
O5 -0.01460 0.15240 0.01270 1.00000 0.01900 O 0
O6 0.19970 0.29020 0.03140 1.00000 0.02153 O 0
Wat7 0.25510 0.30330 0.22510 1.00000 0.05066 O 2
Wat8 0.51990 0.18680 0.32360 1.00000 0.04813 O 2
Wat9 0.03720 0.00000 0.25000 1.00000 0.06459 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
;
2023-05-10T18:53:21+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 0014806
