#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004188
loop_
_publ_author_name
'Bailey S W'
_publ_section_title
;
 Re-evaluation of ordering and local charge-balance in Ia chlorite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              649
_journal_page_last               654
_journal_volume                  24
_journal_year                    1986
_chemical_formula_sum            'Al1.2 Cr0.7 Fe0.1 H7.9 Mg5 O18 Si3'
_[local]_cod_chemical_formula_sum_orig 'Si3 Al1.2 Mg5 Fe.1 Cr.7 O18 H7.9'
_chemical_name_mineral           Chlorite
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.1
_cell_angle_gamma                90.
_cell_length_a                   5.329
_cell_length_b                   9.246
_cell_length_c                   14.442
_cell_volume                     706.129
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
SiT1 0.39680 -0.00010 0.19060 0.75000
AlT1 0.39680 -0.00010 0.19060 0.12500
SiT2 0.89700 0.16670 0.19080 0.75000
AlT2 0.89700 0.16670 0.19080 0.37500
MgM1 0.00000 0.00000 0.00000 1.00000
MgM2 -0.00090 0.33340 0.00006 1.00000
MgM3 0.00120 0.16660 0.50314 1.00000
FeM4 0.50000 0.00000 0.50000 0.10000
CrM4 0.50000 0.00000 0.50000 0.70000
AlM4 0.50000 0.00000 0.50000 0.20000
O1 0.35900 0.00000 0.07660 1.00000
O2 0.85880 0.16670 0.07670 1.00000
O-h1 0.35780 0.33310 0.07340 1.00000
O3 0.14670 0.06910 0.23190 1.00000
O4 0.64630 0.09670 0.23180 1.00000
O5 0.93830 0.33330 0.23200 1.00000
O-h2 0.15170 0.00180 0.42910 1.00000
O-h3 0.13590 0.33680 0.42920 1.00000
O-h4 0.64150 0.16160 0.42920 1.00000
H1 0.36700 0.33140 0.14050 1.00000
H2 0.09680 0.01890 0.37140 1.00000
H3 0.08160 0.33560 0.36810 1.00000
H4 0.61810 0.15250 0.37300 0.95000
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
SiT1 0.00765 0.00606 0.01040 0.00025 0.00115 0.00067
AlT1 0.00765 0.00606 0.01040 0.00025 0.00115 0.00067
SiT2 0.00822 0.00650 0.01145 -0.00025 0.00115 0.00000
AlT2 0.00822 0.00650 0.01145 -0.00025 0.00115 0.00000
MgM1 0.00553 0.00476 0.01040 0.00000 0.00115 0.00000
MgM2 0.00581 0.00520 0.01040 0.00025 0.00077 0.00000
MgM3 0.00510 0.00260 0.00832 0.00000 0.00077 0.00000
FeM4 0.01247 0.00996 0.01353 0.00000 0.00154 0.00067
CrM4 0.01247 0.00996 0.01353 0.00000 0.00154 0.00067
AlM4 0.01247 0.00996 0.01353 0.00000 0.00154 0.00067
O1 0.00638 0.00693 0.01249 0.00099 0.00154 0.00067
O2 0.00581 0.00736 0.01353 0.00000 0.00154 0.00067
Oh1 0.00850 0.00823 0.01353 -0.00025 0.00154 0.00000
O3 0.01714 0.01992 0.01665 0.00396 0.00230 0.00134
O4 0.01870 0.02079 0.01665 -0.00372 0.00115 0.00000
O5 0.02295 0.01386 0.01665 0.00074 0.00192 0.00067
Oh2 0.01601 0.01039 0.01040 0.00074 0.00154 0.00067
Oh3 0.01544 0.01126 0.01040 -0.00099 0.00115 0.00000
Oh4 0.01374 0.01169 0.01145 0.00074 0.00192 0.00000
_cod_database_code 9004188