#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004406.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_9004406
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of shigaite, [AlMn2(OH)6]3(SO4)2Na(H2O)6{H2O}6, a
 hydrotalcite-group mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              91
_journal_page_last               97
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'Al3 H42 Mn6 Na O38 S2'
_chemical_name_mineral           Shigaite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.512
_cell_length_b                   9.512
_cell_length_c                   33.074
_cell_volume                     2591.559
_database_code_amcsd             0005480
_exptl_crystal_density_diffrn    2.207
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mn6 Al3 Na S2 H42 O38'
_cod_database_code               9004406
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Mn -0.00110 0.33360 0.16671 ? Mn 0
Al1 0.00000 0.00000 0.16475 ? Al 0
Al2 0.33333 0.66667 0.16667 ? Al 0
Na 0.00000 0.00000 0.00000 ? Na 0
S 0.66667 0.33333 0.03822 ? S 0
H1 0.58400 0.15600 0.10820 0.02000 H 0
H2 0.19300 0.10900 0.10520 0.02000 H 0
H3 0.19700 0.47500 0.10870 0.02000 H 0
H4 0.17200 0.50700 0.03500 0.07000 H 0
H5 0.00400 0.39400 0.05400 0.07000 H 0
H6 0.17200 0.26200 0.05500 0.07000 H 0
H7 0.32000 0.24200 0.04500 0.07000 H 0
O1 0.33333 0.66667 0.00630 ? O 0
O2 0.61440 0.16900 0.05350 ? O 0
O-h1 0.57050 0.13730 0.13740 ? O 0
O-h2 0.19790 0.09840 0.13460 ? O 0
O-h3 0.23360 0.46980 0.13610 ? O 0
OW1 0.11800 0.42360 0.05560 ? O 0
OW2 0.20360 0.17940 0.05010 ? O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:02+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
;
2024-08-02T12:20:34+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005480
