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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/38/1533884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1533884
loop_
_publ_author_name
'Kijima, N.'
'Ikeda, T.'
'Oikawa, K.'
'Izumi, F.'
'Yoshimura, Y.'
_publ_section_title
;
 Crystal structure of an open-tunnel oxide alpha-(Mn O2) analyzed by
 Rietveld refinements and MEM-based pattern fitting
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1258
_journal_page_last               1267
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D0.068 H0.132 Mn O2.1'
_chemical_name_systematic        'Mn O2 ((D0.34 H0.66)2 O)0.1'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.777
_cell_length_b                   9.777
_cell_length_c                   2.8548
_cell_volume                     272.890
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Kijima_JSSCBI_2004_1648.cif
_cod_data_source_block           H0.132D0.068Mn1O2.1
_cod_original_cell_volume        272.8896
_cod_original_formula_sum        'H0.132 D0.068 Mn1 O2.1'
_cod_database_code               1533884
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0 0 0.59 0.2 0.0
O1 O-2 0.1552 0.2029 0 1 0.0
Mn1 Mn+4 0.3467 0.1678 0 1 0.0
O2 O-2 0.542 0.163 0 1 0.0
