#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000145.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_9000145
loop_
_publ_author_name
'Gibbs, G. V.'
_publ_section_title
;
 The polymorphism of cordierite I: The crystal structure of low cordierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1068
_journal_page_last               1087
_journal_volume                  51
_journal_year                    1966
_chemical_formula_sum
'Al4 Ca0.03 Fe0.46 H0.3 K0.02 Li0.12 Mg1.54 Na0.1 O18.48 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                   17.083
_cell_length_b                   9.738
_cell_length_c                   9.335
_cell_volume                     1552.917
_exptl_crystal_density_diffrn    2.620
_[local]_cod_chemical_formula_sum_orig
'Al4 Si5 (Mg1.54 Fe.46) O18.48 Li.12 Na.1 Ca.03 K.02 H.3'
_cod_database_code               9000145
_amcsd_database_code             AMCSD#0000148
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
Al1 0.25000 0.25000 0.25000 1.00000 0.00279
Si2 0.00000 0.50000 0.25000 0.92000 0.00253
Al2 0.00000 0.50000 0.25000 0.08000 0.00253
Si3 0.19230 0.07810 0.00000 1.00000 0.00329
Si4 0.13510 -0.23720 0.00000 1.00000 0.00291
Al5 0.05060 0.30840 0.00000 0.96000 0.00317
Si5 0.05060 0.30840 0.00000 0.04000 0.00317
Mg 0.33740 0.00000 0.25000 0.77000 0.00291
Fe 0.33740 0.00000 0.25000 0.23000 0.00291
O1 0.24660 -0.10400 0.35910 1.00000 0.00342
O2 0.06160 -0.41670 0.34940 1.00000 0.00304
O3 -0.17300 -0.30910 0.35830 1.00000 0.00393
O4 0.04340 -0.24530 0.00000 1.00000 0.00317
O5 0.12240 0.18480 0.00000 1.00000 0.00823
O6 0.16390 -0.07880 0.00000 1.00000 0.00684
Wat 0.00000 0.00000 0.25000 0.48000 0.09030
Li 0.00000 0.00000 0.25000 0.12000 0.09030
Na 0.00000 0.00000 0.25000 0.10000 0.09030
Ca 0.00000 0.00000 0.25000 0.03000 0.09030
K 0.00000 0.00000 0.25000 0.02000 0.09030