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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010956.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_9010956
loop_
_publ_author_name
'Gournis, D.'
'Lappas, A.'
'Karakassides, M. A.'
'Tobbens, D.'
'Moukarika, A.'
_publ_section_title
;
 A neutron diffraction study of alkali cation migration in montmorillonites
 Sample: Li-mont
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              49
_journal_page_last               58
_journal_paper_doi               10.1007/s00269-007-0197-z
_journal_volume                  35
_journal_year                    2008
_chemical_formula_sum            'Al0.86 Fe0.1 H Li0.08 Mg0.14 O10 Si3.9'
_chemical_name_mineral           Montmorillonite
_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                 99.69
_cell_angle_gamma                90
_cell_length_a                   5.175
_cell_length_b                   8.896
_cell_length_c                   12.45
_cell_volume                     564.981
_exptl_crystal_density_diffrn    1.783
_cod_original_formula_sum        'Si3.9 Al.86 Li.08 Fe.1 Mg.14 O10 H'
_cod_database_code               9010956
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
Si1 0.14800 0.16300 0.30900 0.97500
Al1 0.14800 0.16300 0.30900 0.02500
Li 0.00000 0.50000 0.00000 0.08000
Al2 0.00000 0.38400 0.50000 0.38000
Fe2 0.00000 0.38400 0.50000 0.05000
Mg2 0.00000 0.38400 0.50000 0.07000
O1 0.21800 0.00000 0.26100 0.50000
O2 0.40600 0.22600 0.26200 1.00000
O3 0.20100 0.21500 0.43700 1.00000
O-H 0.62700 0.00000 0.38700 0.50000