#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000758.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_9000758
loop_
_publ_author_name
'Phillips, T. L.'
'Loveless, J. K.'
'Bailey, S. W.'
_publ_section_title
;
 Cr3+ coordination in chlorites: a structural study of ten chromian chlorites
 Siskiyou Co., Calif.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              112
_journal_page_last               122
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Al1.75 Cr0.25 H8 Mg5 O18 Si3'
_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                90.53
_cell_angle_beta                 97.43
_cell_angle_gamma                89.90
_cell_formula_units_Z            2
_cell_length_a                   5.334
_cell_length_b                   9.228
_cell_length_c                   14.371
_cell_volume                     701.402
_database_code_amcsd             0000771
_exptl_crystal_density_diffrn    2.661
_cod_original_formula_sum        'Mg5 Al1.75 Cr.25 Si3 O18 H8'
_cod_database_code               9000758
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.00000 0.00000 0.00000 1.00000 ? Mg 0
Mg2 0.00140 0.33370 0.00000 1.00000 ? Mg 0
Mg3 -0.00060 0.16670 0.50000 1.00000 ? Mg 0
Al1_1 0.00000 0.50000 0.50000 0.75000 ? Al 0
Cr1 0.00000 0.50000 0.50000 0.25000 ? Cr 0
Si1 0.23260 0.16920 0.19200 0.75000 ? Si 0
Al1_2 0.23260 0.16920 0.19200 0.25000 ? Al 0
Si2 0.73310 0.00230 0.19190 0.75000 ? Si 0
Al2 0.73310 0.00230 0.19190 0.25000 ? Al 0
O-h1 0.69230 0.33390 0.07310 1.00000 ? O 0
O-h2 0.15750 -0.00110 0.43020 1.00000 ? O 0
O-h3 0.13340 0.34020 0.43010 1.00000 ? O 0
O-h4 0.63350 0.15700 0.43070 1.00000 ? O 0
O1 0.19320 0.16750 0.07660 1.00000 ? O 0
O2 0.69300 0.00090 0.07660 1.00000 ? O 0
O3 0.21080 0.33670 0.23310 1.00000 ? O 0
O4 0.51620 0.10450 0.23400 1.00000 ? O 0
O5 0.01640 0.06820 0.23300 1.00000 ? O 0
H1 0.70540 0.33180 0.13750 1.00000 0.01900 H 0
H2 0.15210 0.00270 0.36250 1.00000 0.01900 H 0
H3 0.13200 0.34450 0.36360 1.00000 0.01900 H 0
H4 0.61250 0.15270 0.36170 1.00000 0.01900 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
;
2023-05-18T08:39:18+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
;
2024-08-02T12:19:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:05+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 6 converted to 'Al1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000771
