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#$Date: 2011-07-16 09:51:41 +0300 (Sat, 16 Jul 2011) $
#$Revision: 22768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013650.cif $
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#
# 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_9013650
loop_
_publ_author_name
'Lopano, C. L.'
'Heaney, P. J.'
'Post, J. E.'
_publ_section_title
;
 Cs-exchange in birnessite: Reaction mechanisms inferred from time-resolved
 X-ray diffraction and transmission electron microscopy
 Note: Solution concentration 0.001 M
 Note: Occupancies of the Oint sites are undetermined, O is used only as a scatterer
;
_journal_name_full               'American Mineralogist'
_journal_page_first              816
_journal_page_last               826
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'H4.108 Mn O4.054'
_chemical_name_mineral           Birnessite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.310
_cell_angle_beta                 101.559
_cell_angle_gamma                89.944
_cell_length_a                   5.1342
_cell_length_b                   2.8469
_cell_length_c                   7.4815
_cell_volume                     107.134
_exptl_crystal_density_diffrn    3.714
_cod_database_code               9013650
_amcsd_database_code             AMCSD#0004946
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
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
Mn 0.00000 0.00000 0.00000 1.00000 0.03030
O1 0.38110 0.00877 0.13420 1.00000 0.03360
Oint 0.28280 -0.08350 0.49960 0.50600 0.04340
Oint2 0.40180 0.36980 0.50790 0.52100 0.01070