#------------------------------------------------------------------------------
#$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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.00500 0.00600 0.02800 0.00500 0.00300 -0.00100
Al1 0.00500 0.00600 0.02800 0.00500 0.00300 -0.00100
Mg2 0.00500 0.00400 0.02900 0.00400 0.00400 0.00000
Al2 0.00500 0.00400 0.02900 0.00400 0.00400 0.00000
Mg3 0.00500 0.00700 0.02800 0.00300 0.00400 0.00000
Al3 0.00500 0.00700 0.02800 0.00300 0.00400 0.00000
Al4 0.02700 0.03500 0.04700 0.00200 0.00500 0.00000
Fe4 0.02700 0.03500 0.04700 0.00200 0.00500 0.00000
SiT1 0.00400 0.00700 0.02400 0.00300 0.00300 -0.00100
AlT1 0.00400 0.00700 0.02400 0.00300 0.00300 -0.00100
SiT2 0.00600 0.01000 0.02800 0.00600 0.00400 0.00000
AlT2 0.00600 0.01000 0.02800 0.00600 0.00400 0.00000
O-h1 0.00400 0.01200 0.03200 0.00400 0.00400 0.00000
O-h2 0.02400 0.02100 0.03200 -0.00100 0.00100 0.00000
O-h3 0.03000 0.02100 0.02200 0.00200 0.00000 -0.00200
O-h4 0.01900 0.02000 0.03300 0.01000 0.00600 -0.00100
O1 0.00300 0.00900 0.02700 0.00400 0.00200 0.00100
O2 0.00600 0.00900 0.03000 0.00600 0.00600 0.00100
O3 0.02800 0.01900 0.04100 0.00200 0.00800 0.00100
O4 0.01200 0.03200 0.04300 0.01300 0.00500 0.00100
O5 0.02300 0.02600 0.03200 -0.00600 0.00500 0.00000
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