#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002409.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_9002409
loop_
_publ_author_name
'Geiger, C. A.'
'Armbruster, T.'
'Khomenko, V.'
'Quartieri, S.'
_publ_section_title
;
 Cordierite I: The coordination of Fe2+
 Sample: 42/IA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1255
_journal_page_last               1264
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al4 Fe0.164 Mg1.836 Na0.07 O18.59 Si5'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.069
_cell_length_b                   9.725
_cell_length_c                   9.347
_cell_volume                     1551.565
_exptl_crystal_density_diffrn    2.574
_[local]_cod_chemical_formula_sum_orig 'Si5 Al4 (Mg1.836 Fe.164) Na.07 O18.59'
_cod_database_code               9002409
_amcsd_database_code             AMCSD#0002493
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-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_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
Si21 0.00472 0.00409 0.00520 -0.00028 0.00000 0.00000
Si16 0.00470 0.00630 0.00470 0.00000 0.00000 0.00000
Si23 0.00417 0.00500 0.00540 -0.00073 0.00000 0.00000
Al26 0.00420 0.00550 0.00530 -0.00066 0.00000 0.00000
Al11 0.00690 0.00530 0.00570 -0.00143 0.00000 0.00000
MgM 0.00550 0.00610 0.00790 0.00000 0.00000 0.00004
FeM 0.00550 0.00610 0.00790 0.00000 0.00000 0.00004
NaCH0 0.02378 0.02869 0.04720 0.00059 0.00000 0.00000
O16 0.00670 0.00980 0.00740 -0.00130 0.00010 0.00360
O11 0.01030 0.00720 0.00720 -0.00070 0.00330 -0.00090
O13 0.00840 0.00930 0.00760 -0.00140 0.00170 -0.00230
O21 0.00970 0.01020 0.01530 -0.00560 0.00000 0.00000
O26 0.00500 0.01590 0.01580 -0.00200 0.00000 0.00000
O23 0.01320 0.00490 0.01610 0.00290 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si21 0.30750 0.07774 0.00000 1.00000
Si16 0.00000 0.00000 0.25000 1.00000
Si23 0.36487 0.23734 0.50000 1.00000
Al26 0.05089 0.19218 0.00000 1.00000
Al11 0.25000 0.25000 0.25025 1.00000
MgM 0.16262 0.00000 0.25000 0.91800
FeM 0.16262 0.00000 0.25000 0.08200
NaCH0 0.50000 0.00000 0.50000 0.07000
OCH1 0.50000 0.00000 0.25000 0.31000
OCH2 0.44600 0.00000 0.25000 0.14000
O16 0.06224 0.08396 0.15096 1.00000
O11 0.25279 0.10285 0.14133 1.00000
O13 0.32678 0.31029 0.64167 1.00000
O21 0.37769 0.18440 0.00000 1.00000
O26 0.45701 0.24750 0.50000 1.00000
O23 0.33551 -0.07960 0.00000 1.00000