#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001568.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_9001568
loop_
_publ_author_name
'Nelson, D. O.'
'Guggenheim, S.'
_publ_section_title
;
 Inferred limitations to the oxidation of Fe in chlorite: a high-temperature
 single-crystal X-ray study
 T = 550 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1197
_journal_page_last               1207
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al1.7 Fe0.33 H8 Mg4.95 O18 Si3.02'
_chemical_name_mineral           Clinochlore
_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                90.25
_cell_angle_beta                 97.28
_cell_angle_gamma                89.99
_cell_formula_units_Z            2
_cell_length_a                   5.3437
_cell_length_b                   9.256
_cell_length_c                   14.422
_cell_volume                     707.574
_database_code_amcsd             0001619
_diffrn_ambient_temperature      823.15
_exptl_crystal_density_diffrn    2.654
_cod_original_cell_volume        707.573
_cod_original_formula_sum        'Mg4.95 Al1.7 Fe.33 Si3.02 O18 H8'
_cod_database_code               9001568
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 0.00000 0.00000 0.00000 0.01000 Al 0
Mg2 0.00070 0.33370 0.00000 0.99000 Mg 0
Al2 0.00070 0.33370 0.00000 0.01000 Al 0
Mg3 -0.00080 0.16700 0.50000 0.99000 Mg 0
Al3 -0.00080 0.16700 0.50000 0.01000 Al 0
Al4 0.00000 0.50000 0.50000 0.67000 Al 0
Fe4 0.00000 0.50000 0.50000 0.33000 Fe 0
SiT1 0.23160 0.16780 0.19140 0.75500 Si 0
AlT1 0.23160 0.16780 0.19140 0.24500 Al 0
SiT2 0.73150 0.00110 0.19140 0.75500 Si 0
AlT2 0.73150 0.00110 0.19140 0.24500 Al 0
O-h1 0.69150 0.33320 0.07270 1.00000 O 0
O-h2 0.14750 -0.00070 0.42960 1.00000 O 0
O-h3 0.14050 0.33460 0.42950 1.00000 O 0
O-h4 0.64030 0.16300 0.43000 1.00000 O 0
O1 0.19490 0.16710 0.07720 1.00000 O 0
O2 0.69380 0.00040 0.07660 1.00000 O 0
O3 0.22120 0.33250 0.23250 1.00000 O 0
O4 0.50790 0.09480 0.23230 1.00000 O 0
O5 0.01020 0.07310 0.23300 1.00000 O 0
H1 0.23200 0.84800 0.14200 1.00000 H 0
H2 0.16700 0.97700 0.36000 1.00000 H 0
H3 0.11500 0.30500 0.36700 1.00000 H 0
H4 0.61600 0.14900 0.36500 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
;
2023-05-18T08:39:48+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
;
2024-08-02T12:20:01+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 0001619
