#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002410.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_9002410
loop_
_publ_author_name
'Geiger, C. A.'
'Armbruster, T.'
'Khomenko, V.'
'Quartieri, S.'
_publ_section_title
;
 Cordierite I: The coordination of Fe2+
 Sample: C005
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1255
_journal_page_last               1264
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'C4 Al4 Mg2 O18 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                   17.101
_cell_length_b                   9.736
_cell_length_c                   9.331
_cell_volume                     1553.568
_exptl_crystal_density_diffrn    2.706
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2494'
_[local]_cod_chemical_formula_sum_orig 'Si5 Al4 Mg2 C4 O18'
_cod_database_code               9002410
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 0.30792 0.07805 0.00000 1.00000
Si16 0.00000 0.00000 0.25000 1.00000
Si23 0.36486 0.23691 0.50000 1.00000
Al26 0.05055 0.19245 0.00000 1.00000
Al11 0.25000 0.25000 0.25005 1.00000
MgM 0.16248 0.00000 0.25000 1.00000
CH0 0.50000 0.00000 0.50000 1.00000
CH1 0.50000 0.00000 0.25000 1.00000
CH2 0.45272 0.00000 0.25000 1.00000
O16 0.06208 0.08413 0.15114 1.00000
O11 0.25328 0.10318 0.14144 1.00000
O13 0.32664 0.30963 0.64171 1.00000
O21 0.37794 0.18492 0.00000 1.00000
O26 0.45664 0.24873 0.50000 1.00000
O23 0.33579 -0.07929 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 0.00535 0.00402 0.00546 -0.00028 0.00000 0.00000
Si16 0.00520 0.00640 0.00520 0.00000 0.00000 2.00000
Si23 0.00470 0.00490 0.00520 -0.00059 0.00000 0.00000
Al26 0.00470 0.00545 0.00540 -0.00035 0.00000 0.00000
Al11 0.00743 0.00561 0.00550 -0.00119 0.00000 0.00000
MgM 0.00580 0.00600 0.00840 0.00000 0.00000 0.00000
O16 0.00730 0.00960 0.00790 -0.00110 -0.00020 0.00000
O11 0.01080 0.00720 0.00720 -0.00070 0.00360 0.00000
O13 0.00880 0.00880 0.00740 -0.00160 0.00200 0.00000
O21 0.00970 0.00990 0.01640 -0.00550 0.00000 0.00000
O26 0.00450 0.01500 0.01610 -0.00220 0.00000 0.00000
O23 0.01320 0.00520 0.01710 0.00310 0.00000 0.00000