#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002652.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_9002652
loop_
_publ_author_name
'Welch, M. D.'
'Marshall, W. G.'
_publ_section_title
;
 High-pressure behaviour of clinochlore
 P = 2.46 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1380
_journal_page_last               1386
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al2 D8 Mg5 O18 Si3'
_chemical_name_mineral           'Clinochlore (deuterated)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.88
_cell_angle_gamma                90
_cell_length_a                   5.283
_cell_length_b                   9.143
_cell_length_c                   14.220
_cell_formula_units_Z            2
_cell_volume                     681.915
_diffrn_ambient_pressure         2.46e+06
_exptl_crystal_density_diffrn    2.746
_cod_original_formula_sum        'Mg5 Al2 Si3 O18 D8'
_cod_database_code               9002652
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-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
Mg1 0.00000 0.00000 0.00000 1.00000 0.00800
Mg2 0.00000 0.35200 0.00000 1.00000 0.00800
Mg3 0.00000 0.16300 0.50000 1.00000 0.01500
Al4 0.00000 0.50000 0.50000 1.00000 0.01500
SiT 0.21900 0.16100 0.19800 0.75000 0.01100
AlT 0.21900 0.16100 0.19800 0.25000 0.01100
O1 0.19100 0.17100 0.08000 1.00000 0.00900
O2 0.20700 0.00000 0.23300 1.00000 0.01300
O3 0.51600 0.21600 0.23400 1.00000 0.03200
O4 0.17500 0.50000 0.07100 1.00000 0.00400
O5 0.17200 0.00000 0.43600 1.00000 0.04300
O6 0.13400 0.33600 0.43000 1.00000 0.01400
D1 0.23900 0.50000 0.14500 1.00000 0.06400
D2 0.09900 0.00000 0.37400 1.00000 0.07100
D3 0.12600 0.32200 0.35800 1.00000 0.10100
_database_code_amcsd 0002741
