#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002516.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_9002516
loop_
_publ_author_name
'Malcherek, T.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
'Ottolini, L.'
'McCammon, C. A.'
'Carpenter, M. A.'
_publ_section_title
;
 Structural properties of ferromagnesian cordierites
 Sample: 1997-1 SE-India
;
_journal_name_full               'American Mineralogist'
_journal_page_first              66
_journal_page_last               79
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum
'Al3.982 Fe0.034 H2 Mg1.984 Na0.044 O18.54 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                   17.0568
_cell_length_b                   9.7154
_cell_length_c                   9.3472
_cell_volume                     1548.958
_exptl_crystal_density_diffrn    2.563
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2604'
_[local]_cod_chemical_formula_sum_orig
'Mg1.984 Fe.034 Al3.982 Si5 O18.54 Na.044 H2'
_cod_original_cell_volume        1548.959
_cod_database_code               9002516
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
_atom_site_U_iso_or_equiv
MgM 0.33743 0.00000 0.25000 0.99200 0.00625
FeM 0.33743 0.00000 0.25000 0.00800 0.00625
AlT11 0.25000 0.25000 0.25015 0.99100 0.00553
FeT11 0.25000 0.25000 0.25015 0.00900 0.00553
SiT16 0.00000 0.50000 0.25000 1.00000 0.00448
SiT21 0.19266 0.07779 0.00000 1.00000 0.00405
SiT23 0.13516 -0.23754 0.00000 1.00000 0.00414
AlT26 0.05091 0.30795 0.00000 1.00000 0.00440
O11 0.24743 -0.10271 0.35880 1.00000 0.00722
O16 0.06242 -0.41629 0.34900 1.00000 0.00711
O13 -0.17328 -0.31056 0.35852 1.00000 0.00731
O26 0.04309 -0.24797 0.00000 1.00000 0.01146
O21 0.12243 0.18464 0.00000 1.00000 0.01089
O23 0.16455 -0.07972 0.00000 1.00000 0.01064
WatCh1 0.00000 0.00000 0.25000 0.54000 0.19300
NaCh2 0.00000 0.00000 0.00000 0.04400 0.02900
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
MgM 0.00522 0.00607 0.00745 0.00000 0.00000 -0.00008
FeM 0.00522 0.00607 0.00745 0.00000 0.00000 -0.00008
AlT11 0.00656 0.00502 0.00499 0.00136 0.00000 0.00000
FeT11 0.00656 0.00502 0.00499 0.00136 0.00000 0.00000
SiT16 0.00371 0.00561 0.00412 0.00000 0.00000 0.00000
SiT21 0.00428 0.00351 0.00436 0.00028 0.00000 0.00000
SiT23 0.00377 0.00421 0.00444 -0.00059 0.00000 0.00000
AlT26 0.00358 0.00488 0.00472 0.00051 0.00000 0.00000
O11 0.00886 0.00655 0.00625 -0.00073 0.00279 -0.00107
O16 0.00573 0.00903 0.00657 -0.00088 0.00020 -0.00312
O13 0.00789 0.00773 0.00630 0.00127 -0.00202 -0.00221
O26 0.00437 0.01486 0.01515 -0.00198 0.00000 0.00000
O21 0.00839 0.00916 0.01514 0.00508 0.00000 0.00000
O23 0.01244 0.00471 0.01477 -0.00266 0.00000 0.00000
WatCh1 0.36200 0.13400 0.08400 0.00000 0.00000 0.00000
NaCh2 0.01700 0.02500 0.04600 0.00300 0.00000 0.00000