#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008143.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_9008143
loop_
_publ_author_name
'Araki, T.'
'Zoltai, T.'
_publ_section_title
;
 The crystal structure of wavellite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              21
_journal_page_last               33
_journal_volume                  127
_journal_year                    1968
_chemical_compound_source        'Montgomery County, Arkansas, USA'
_chemical_formula_sum            'Al3 H15 O16 P2'
_chemical_name_mineral           Wavellite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.621
_cell_length_b                   17.3630
_cell_length_c                   6.994
_cell_volume                     1168.344
_database_code_amcsd             0010659
_exptl_crystal_density_diffrn    2.354
_cod_original_formula_sum        'Al3 P2 O16 H15'
_cod_database_code               9008143
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.22384 0.25000 0.12326 1.00000 0.00866 Al 0
Al2 0.75605 0.01638 0.14186 1.00000 0.00470 Al 0
P 0.06061 0.09221 0.10399 1.00000 0.00538 P 0
O1 0.90525 0.08349 0.06432 1.00000 0.01145 O 0
O2 0.08916 0.17642 0.15555 1.00000 0.01573 O 0
O3 0.10095 0.04183 0.27355 1.00000 0.01280 O 0
O4 0.36037 0.07246 0.42258 1.00000 0.01253 O 0
O-H1 0.27997 0.25000 0.36925 1.00000 0.00984 O 1
O-H2 0.82173 0.01851 0.39490 1.00000 0.01324 O 1
Wat1 0.37060 0.17055 0.09551 1.00000 0.02833 O 2
Wat2 0.64979 0.11144 0.19740 1.00000 0.01767 O 2
Wat31 0.81314 0.25000 0.23453 0.50000 0.07061 O 2
Wat32 0.78308 0.25000 0.11326 0.50000 0.06150 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:57+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:08+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010659
