#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/27/9012787.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_9012787
loop_
_publ_author_name
'Rosenzweig, A.'
'Ryan, R. R.'
_publ_section_title
;
 Kasolite, Pb(UO2)(SiO4)*H2O
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              617
_journal_page_last               621
_journal_volume                  6
_journal_year                    1977
_chemical_formula_sum            'H2 O7 Pb Si U'
_chemical_name_mineral           Kasolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.704
_cell_length_b                   6.932
_cell_length_c                   13.252
_cell_volume                     596.979
_database_code_amcsd             0012338
_exptl_crystal_density_diffrn    6.535
_cod_original_formula_sum        'Pb U Si O7 H2'
_cod_database_code               9012787
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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 0.01990 0.02400 0.01830 0.00400 0.00490 0.00760
U 0.01350 0.00690 0.00420 0.00020 0.00130 0.00050
Si 0.01200 0.00700 0.00300 0.00000 0.00100 -0.00100
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 0.07540 0.07060 0.38210 ? Pb 0
U 0.47570 0.22990 0.17880 ? U 0
Si 0.40790 0.71200 0.07340 ? Si 0
O1 0.20500 0.27600 0.16600 0.01267 O 0
O2 0.25000 0.69700 0.30000 0.01267 O 0
O3 0.18000 0.63800 0.02600 0.01393 O 0
O4 0.45100 0.26700 0.00900 0.01393 O 0
O5 0.52600 0.55900 0.16700 0.00760 O 0
O6 0.41800 0.90300 0.14700 0.01267 O 0
Wat7 0.94000 0.93200 0.08900 0.04686 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
;
2023-05-10T18:54:16+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 0012338
