#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/01/2300191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300191
loop_
_publ_author_name
'Gualtieri, Alessandro F.'
'Ferrari, Simone'
'Leoni, Matteo'
'Grathoff, Georg'
'Hugo, Richard'
'Shatnawi, Mouath'
'Paglia, Gianluca'
'Billinge, Simon'
_publ_section_title
;
 Structural characterization of the clay mineral illite-1M
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              402
_journal_page_last               415
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum
'Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35'
_[local]_cod_chemical_formula_sum_orig
'K0.78 Ca0.02 Na0.02 Mg0.34 Al2.34 Fe0.02 Si3.35 O10 (OH)2 H2On'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.95
_cell_angle_gamma                90
_cell_length_a                   5.1977
_cell_length_b                   9.014
_cell_length_c                   9.990
_cell_volume                     459.500
_[local]_cod_data_source_file    db5033.cif
_[local]_cod_data_source_block   TOPASSH
loop_
_symmetry_equiv_pos_as_xyz
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
-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
M 0.00000 0.32710 0.50000 1.00000
T 0.08330 0.16800 0.23670 1.00000
K 0.00000 0.50000 0.00000 0.78000
O1 -0.01400 0.00000 0.14900 1.00000
O2 0.33350 0.22300 0.16100 1.00000
O3 0.13200 0.17250 0.39600 1.00000
O4 0.07500 0.50000 0.38400 1.00000
_cod_database_code 2300191