#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001568.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_length_a                   5.3437
_cell_length_b                   9.256
_cell_length_c                   14.422
_cell_volume                     707.574
_diffrn_ambient_temperature      823.15
_exptl_crystal_density_diffrn    2.654
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1618'
_[local]_cod_chemical_formula_sum_orig 'Mg4.95 Al1.7 Fe.33 Si3.02 O18 H8'
_cod_original_cell_volume        707.573
_cod_database_code               9001568
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.00000 0.00000 0.99000
Al1 0.00000 0.00000 0.00000 0.01000
Mg2 0.00070 0.33370 0.00000 0.99000
Al2 0.00070 0.33370 0.00000 0.01000
Mg3 -0.00080 0.16700 0.50000 0.99000
Al3 -0.00080 0.16700 0.50000 0.01000
Al4 0.00000 0.50000 0.50000 0.67000
Fe4 0.00000 0.50000 0.50000 0.33000
SiT1 0.23160 0.16780 0.19140 0.75500
AlT1 0.23160 0.16780 0.19140 0.24500
SiT2 0.73150 0.00110 0.19140 0.75500
AlT2 0.73150 0.00110 0.19140 0.24500
O-h1 0.69150 0.33320 0.07270 1.00000
O-h2 0.14750 -0.00070 0.42960 1.00000
O-h3 0.14050 0.33460 0.42950 1.00000
O-h4 0.64030 0.16300 0.43000 1.00000
O1 0.19490 0.16710 0.07720 1.00000
O2 0.69380 0.00040 0.07660 1.00000
O3 0.22120 0.33250 0.23250 1.00000
O4 0.50790 0.09480 0.23230 1.00000
O5 0.01020 0.07310 0.23300 1.00000
H1 0.23200 0.84800 0.14200 1.00000
H2 0.16700 0.97700 0.36000 1.00000
H3 0.11500 0.30500 0.36700 1.00000
H4 0.61600 0.14900 0.36500 1.00000
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
Oh1 0.00400 0.01200 0.03200 0.00400 0.00400 0.00000
Oh2 0.02400 0.02100 0.03200 -0.00100 0.00100 0.00000
Oh3 0.03000 0.02100 0.02200 0.00200 0.00000 -0.00200
Oh4 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