#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002229.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_9002229
loop_
_publ_author_name
'Guggenheim, S.'
'Zhan, W.'
_publ_section_title
;
 Crystal structures of two partially dehydrated chlorites: The "modified"
 chlorite structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1415
_journal_page_last               1421
_journal_volume                  84
_journal_year                    1999
_chemical_compound_source        'chromian clinochlore-IIb-4'
_chemical_formula_sum            'Al0.99 H2 I12 Mg2.97 O12 Si3.04'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_Hall  '-C 1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                89.86
_cell_angle_beta                 97.15
_cell_angle_gamma                89.98
_cell_formula_units_Z            2
_cell_length_a                   5.368
_cell_length_b                   9.297
_cell_length_c                   14.215
_cell_volume                     703.899
_database_code_amcsd             0002313
_exptl_crystal_density_diffrn    8.970
_cod_original_sg_symbol_Hall     '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_cod_original_formula_sum        'Mg2.97 Al.99 Si3.04 O12 I12 H2'
_cod_database_code               9002229
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
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
Mg1 0.00000 0.00000 0.00000 0.99000 Mg 0
Al1_1 0.00000 0.00000 0.00000 0.01000 Al 0
Mg2 0.00050 0.33360 -0.00020 0.99000 Mg 0
Al2_1 0.00050 0.33360 -0.00020 0.01000 Al 0
Si1 0.22970 0.16620 0.19330 0.76000 Si 0
Al1_2 0.22970 0.16620 0.19330 0.24000 Al 0
Si2 0.23110 0.49890 0.19340 0.76000 Si 0
Al2_2 0.23110 0.49890 0.19340 0.24000 Al 0
O1 0.19200 0.16620 0.07670 1.00000 O 0
O2 0.69240 -0.00050 0.07750 1.00000 O 0
O3 0.20800 0.33210 0.23480 1.00000 O 0
O4 0.51300 0.10100 0.23440 1.00000 O 0
O5 0.01300 0.06520 0.23380 1.00000 O 0
O-H6 0.69190 0.33260 0.07540 1.00000 O 1
I1 0.18600 0.33300 0.57500 1.00000 ? 0
I2 0.19400 -0.00500 0.57400 1.00000 ? 0
I3 0.19800 0.66600 0.59700 1.00000 ? 0
I4 0.12900 0.66600 0.38740 1.00000 ? 0
I5 0.13800 0.33380 0.41000 1.00000 ? 0
I6 0.13800 0.00180 0.41100 1.00000 ? 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
;
2023-05-10T18:47:53+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
;
2024-08-02T12:20:10+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH6' -> 'O-H6'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:45+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 5 converted to 'Al1_2'
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 7 converted to 'Al2_2'
;
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 upstream note 'Note: The sites labeled I are of undetermined occupancies.'
AMCSD 2021-12-26
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
_cod_related_entry_description
1 AMCSD 0002313 .
2 Wikidata Q421357 clinochlore
