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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010157.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_9010157
loop_
_publ_author_name
'Lopano, C. L.'
'Heaney, P. J.'
'Post, J. E.'
'Hanson, J.'
'Komarneni, S.'
_publ_section_title
;
 Time-resolved structural analysis of K-and Ba-exchange reactions with synthetic
 Na-birnessite using synchrotron X-ray diffraction
 Locality: synthetic
 Sample: Ba-birnessite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              380
_journal_page_last               387
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Ba0.145 H4 Mn O2.444'
_chemical_name_mineral           Ba.29Mn2O4*.888H2O
_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                89.516
_cell_angle_beta                 102.957
_cell_angle_gamma                89.897
_cell_length_a                   5.1711
_cell_length_b                   2.8476
_cell_length_c                   7.3076
_cell_volume                     104.862
_[local]_cod_data_source_file    04276.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ba.145 Mn O2.444 H4'
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
Ba 0.58300 0.20930 0.50690 0.07250 0.10000
Mn 0.00000 0.00000 0.00000 1.00000 0.00180
O 0.37770 -0.03010 0.13210 1.00000 0.01700
Wat 0.58300 0.20930 0.50690 0.22200 0.10000
_cod_database_code 9010157