#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002827.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_9002827
loop_
_publ_author_name
'Camara, F.'
'Garvie, L. A. J.'
'Devouard, B.'
'Groy, T. L.'
'Buseck, P. R.'
_publ_section_title
;
 The structure of Mn-tuperssuatsiaite, a palygorskite-related mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1458
_journal_page_last               1463
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Fe1.09 H10 Mn1.91 Na1.88 O28 Si8'
_chemical_name_mineral           Tuperssuatsiaite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.034
_cell_length_b                   17.841
_cell_length_c                   5.265
_cell_volume                     1280.912
_database_code_amcsd             0002916
_exptl_crystal_density_diffrn    2.312
_cod_original_formula_sum        'Si8 (Fe1.09 Mn1.91) Na1.88 O28 H10'
_cod_database_code               9002827
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Si1 0.29740 0.41580 0.03660 1.00000 0.01600 Si 0
Si2 0.29620 0.33270 0.53010 1.00000 0.01700 Si 0
FeM1 0.50000 0.50000 0.00000 0.43000 0.01400 Fe 0
MnM1 0.50000 0.50000 0.00000 0.57000 0.01400 Mn 0
FeM2 0.50000 0.40950 0.50000 0.33000 0.01500 Fe 0
MnM2 0.50000 0.40950 0.50000 0.67000 0.01500 Mn 0
NaM3 0.50000 0.29700 0.00000 0.94000 0.02900 Na 0
O1 0.41540 0.41640 0.12160 1.00000 0.01700 O 0
O2 0.41200 0.33330 0.59200 1.00000 0.02200 O 0
O3 0.25000 0.25000 0.50000 1.00000 0.03100 O 0
O-H4 0.56990 0.50000 0.37670 1.00000 0.02000 O 1
O5 0.25390 0.50000 -0.00550 1.00000 0.02200 O 0
O6 0.25150 0.37660 0.25810 1.00000 0.02100 O 0
O7 0.25630 0.37160 0.76550 1.00000 0.02300 O 0
Wat8 0.42910 0.20480 0.20700 1.00000 0.10300 O 2
O9 0.55600 0.00000 0.29000 1.00000 0.50000 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
;
2023-05-10T18:48:18+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
;
2024-08-02T12:20:24+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002916
