#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002409.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_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            'Si5 Al4 (Mg1.836 Fe.164) Na.07 O18.59'
_chemical_name_mineral           Cordierite
_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
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_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
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