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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013651.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_9013651
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 0.01 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            'H4.344 Mn O4.172'
_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                90.12
_cell_angle_beta                 101.395
_cell_angle_gamma                89.958
_cell_length_a                   5.1298
_cell_length_b                   2.8445
_cell_length_c                   7.5029
_cell_volume                     107.322
_exptl_crystal_density_diffrn    3.766
_cod_database_code               9013651
_amcsd_database_code             AMCSD#0004947
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 0.02260
O1 0.37810 0.00450 0.13480 1.00000 0.02860
Oint 0.26130 -0.10380 0.49840 0.52700 0.01550
Oint2 0.40970 0.37940 0.50780 0.55900 0.00320