#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000905.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_9000905
loop_
_publ_author_name
'Lin, C. Y.'
'Bailey, S. W.'
_publ_section_title
;
 The crystal structure of paragonite-2M1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              122
_journal_page_last               127
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Al3.06 H2 Na O12 Si2.94'
_chemical_name_mineral           Paragonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.35
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.128
_cell_length_b                   8.898
_cell_length_c                   19.287
_cell_volume                     877.510
_database_code_amcsd             0000924
_exptl_crystal_density_diffrn    2.892
_cod_original_formula_sum        'Al3.06 Si2.94 Na O12 H2'
_cod_database_code               9000905
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
Al1 0.95280 0.42880 0.14090 0.26500 Al 0
Si1 0.95280 0.42880 0.14090 0.73500 Si 0
Al2_1 0.44010 0.25780 0.14090 0.26500 Al 0
Si2 0.44010 0.25780 0.14090 0.73500 Si 0
Al2_2 0.24990 0.08320 -0.00002 1.00000 Al 0
Na 0.00000 0.09410 0.25000 1.00000 Na 0
O1 0.95740 0.44390 0.05540 1.00000 O 0
O2 0.37950 0.25160 0.05540 1.00000 O 0
O3 0.37390 0.09140 0.17430 1.00000 O 0
O4 0.74910 0.29600 0.16280 1.00000 O 0
O5 0.24750 0.38180 0.17480 1.00000 O 0
O-h 0.95180 0.06280 0.05120 1.00000 O 0
H 0.88660 0.14580 0.07060 1.00000 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
;
2023-05-18T08:39:27+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
;
2024-08-02T12:19:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:07+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 4 converted to 'Al2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000924
