#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004188.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_9004188
loop_
_publ_author_name
'Bailey, S. W.'
_publ_section_title
;
 Re-evaluation of ordering and local charge-balance in Ia chlorite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              649
_journal_page_last               654
_journal_volume                  24
_journal_year                    1986
_chemical_formula_sum            'Al1.2 Cr0.7 Fe0.1 H7.9 Mg5 O18 Si3'
_chemical_name_mineral           Chlorite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.1
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.329
_cell_length_b                   9.246
_cell_length_c                   14.442
_cell_volume                     706.129
_database_code_amcsd             0005213
_exptl_crystal_density_diffrn    2.709
_cod_original_formula_sum        'Si3 Al1.2 Mg5 Fe.1 Cr.7 O18 H7.9'
_cod_database_code               9004188
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
SiT1 0.39680 -0.00010 0.19060 0.75000 Si 0
AlT1 0.39680 -0.00010 0.19060 0.12500 Al 0
SiT2 0.89700 0.16670 0.19080 0.75000 Si 0
AlT2 0.89700 0.16670 0.19080 0.37500 Al 0
MgM1 0.00000 0.00000 0.00000 1.00000 Mg 0
MgM2 -0.00090 0.33340 0.00006 1.00000 Mg 0
MgM3 0.00120 0.16660 0.50314 1.00000 Mg 0
FeM4 0.50000 0.00000 0.50000 0.10000 Fe 0
CrM4 0.50000 0.00000 0.50000 0.70000 Cr 0
AlM4 0.50000 0.00000 0.50000 0.20000 Al 0
O1 0.35900 0.00000 0.07660 1.00000 O 0
O2 0.85880 0.16670 0.07670 1.00000 O 0
O-h1 0.35780 0.33310 0.07340 1.00000 O 0
O3 0.14670 0.06910 0.23190 1.00000 O 0
O4 0.64630 0.09670 0.23180 1.00000 O 0
O5 0.93830 0.33330 0.23200 1.00000 O 0
O-h2 0.15170 0.00180 0.42910 1.00000 O 0
O-h3 0.13590 0.33680 0.42920 1.00000 O 0
O-h4 0.64150 0.16160 0.42920 1.00000 O 0
H1 0.36700 0.33140 0.14050 1.00000 H 0
H2 0.09680 0.01890 0.37140 1.00000 H 0
H3 0.08160 0.33560 0.36810 1.00000 H 0
H4 0.61810 0.15250 0.37300 0.95000 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
;
2023-05-18T08:40:47+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
;
2024-08-02T12:20:31+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005213
