#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011792.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_9011792
loop_
_publ_author_name
'Cocco, G.'
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of dundasite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1180/minmag.1972.038.297.04
_journal_volume                  38
_journal_year                    1972
_chemical_compound_source        'Gonnesa, Sardinia, Italy'
_chemical_formula_sum            'C2 H6 Al2 O11 Pb'
_chemical_name_mineral           Dundasite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.08
_cell_length_b                   16.37
_cell_length_c                   5.62
_cell_volume                     835.355
_database_code_amcsd             0014455
_exptl_crystal_density_diffrn    3.715
_cod_original_formula_sum        'Pb Al2 C2 O11 H6'
_cod_database_code               9011792
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,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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
Pb 0.51310 0.41170 0.75000 0.03040 Pb 0
Al 0.33380 0.19980 0.99800 0.02913 Al 0
C1 0.41720 0.35060 0.25000 0.03166 C 0
C2 0.75990 0.45020 0.25000 0.03546 C 0
O1 0.40270 0.30970 0.05210 0.03420 O 0
O2 0.45990 0.42240 0.25000 0.02660 O 0
O3 0.77370 0.41120 0.05060 0.03166 O 0
O4 0.73990 0.52420 0.25000 0.03546 O 0
O-H1 0.19690 0.20760 0.25000 0.02406 O 1
O-H2 0.47050 0.18560 0.75000 0.02406 O 1
O-H3 0.46190 0.16680 0.25000 0.03040 O 1
O-H4 0.21820 0.23750 0.75000 0.03040 O 1
Wat 0.10850 0.45760 0.25000 0.04939 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
;
2023-05-10T18:53:26+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 0014455
