#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/42/9004265.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_9004265
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Edge-sharing MnO4 tetrahedra in the structure of akatoreite,
 Mn9Al2Si8O24(OH)8
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              321
_journal_page_last               329
_journal_volume                  31
_journal_year                    1993
_chemical_formula_sum            'Al2 H8 Mn9 O32 Si8'
_chemical_name_mineral           Akatoreite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.46
_cell_angle_beta                 93.81
_cell_angle_gamma                104.18
_cell_formula_units_Z            1
_cell_length_a                   8.337
_cell_length_b                   10.367
_cell_length_c                   7.629
_cell_volume                     613.285
_database_code_amcsd             0005298
_exptl_crystal_density_diffrn    3.501
_cod_original_formula_sum        'Mn9 Al2 Si8 O32 H8'
_cod_database_code               9004265
loop_
_space_group_symop_operation_xyz
x,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
Mn1 0.00000 0.50000 0.50000 0.00870 Mn 0
Mn2 0.60854 0.42848 0.36083 0.00850 Mn 0
Mn3 0.83621 0.29882 0.08032 0.00790 Mn 0
Mn4 0.56978 0.77338 0.05242 0.00770 Mn 0
Mn5 0.83542 0.94289 0.37937 0.01020 Mn 0
Al 0.22100 0.36860 0.23320 0.00540 Al 0
Si1 0.11550 0.35800 -0.18610 0.00540 Si 0
Si2 -0.43170 0.10190 -0.70560 0.00570 Si 0
Si3 -0.25590 0.29870 -0.32110 0.00560 Si 0
Si4 0.19100 0.04800 0.19880 0.00600 Si 0
O1 0.16710 0.49910 -0.25260 0.00790 O 0
O2 0.09530 0.38450 0.02940 0.00810 O 0
O3 -0.23300 0.44290 -0.38050 0.00750 O 0
O4 -0.33700 0.30470 -0.13580 0.00920 O 0
O5 0.24330 0.26430 -0.24400 0.00930 O 0
O6 -0.39560 0.22120 -0.81200 0.00940 O 0
O7 -0.34490 -0.01980 -0.77370 0.01080 O 0
O8 -0.36820 0.17410 -0.48940 0.01180 O 0
O9 -0.07160 0.27010 -0.30020 0.00920 O 0
O10 0.07500 0.05730 0.36110 0.00920 O 0
O11 0.36780 0.03480 0.27670 0.01150 O 0
O12 0.21380 0.18000 0.11610 0.00780 O 0
O-h13 0.01680 0.31250 0.32420 0.00730 O 0
O-h14 0.36260 0.36800 0.44650 0.00800 O 0
O-h15 0.10940 -0.09570 0.03480 0.01100 O 0
O-h16 0.42470 0.42650 0.14480 0.00860 O 0
H1 0.03500 0.23500 0.36600 0.01500 H 0
H2 0.33000 0.29100 0.50100 0.01500 H 0
H3 -0.01200 -0.12000 0.00400 0.01500 H 0
H4 0.42400 0.51300 0.11800 0.01500 H 0
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
;
2023-05-18T08:40:50+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
;
2024-08-02T12:20:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh13' -> 'O-h13'
'Oh14' -> 'O-h14'
'Oh15' -> 'O-h15'
'Oh16' -> 'O-h16'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005298
2 ROD 1000045
3 ROD 1000216
