#------------------------------------------------------------------------------
#$Date: 2009-04-25 20:45:30 +0100 (Sat, 25 Apr 2009) $
#$Revision: 684 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300192.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_2300192
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
'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                 100.5
_cell_angle_gamma                90
_cell_length_a                   5.167
_cell_length_b                   8.983
_cell_length_c                   10.010
_cell_volume                     456.800
_[local]_cod_data_source_file    db5033.cif
_[local]_cod_data_source_block   DIFFAX
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
Al 0.00000 0.33300 0.50000 0.66666
Mg 0.00000 0.33300 0.50000 0.33333
Si 0.06700 0.18100 0.22000 0.83000
Al 0.06700 0.18100 0.22000 0.17000
K 0.00000 0.50000 0.00000 0.77000
O1 -0.01000 0.00000 0.18500 1.00000
O2 0.30600 0.23000 0.14400 1.00000
O3 0.17400 0.21300 0.38200 1.00000
O4 0.11300 0.50000 0.37700 1.00000
Ow 0.00000 0.50000 0.00000 0.15000
Hw 0.50000 0.91379 0.94000 0.15000