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#$Date: 2016-02-20 20:10:49 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176788 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/39/1513977.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_1513977
loop_
_publ_author_name
'Botkovitz, P.'
'Brec, R.'
'Deniard, P.'
'Tournoux, M.'
'Burr, G.'
_publ_section_title
;
 Electrochemical and neutron diffraction study of a prelithiated
 hollandite-type Lix Mn O2 phase
;
_journal_coden_ASTM              MCLCA5
_journal_name_full               'Molecular Crystals and Liquid Crystals'
_journal_page_first              233
_journal_page_last               238
_journal_volume                  244
_journal_year                    1994
_chemical_formula_structural     'Li2.72 Mn6.64 O16'
_chemical_formula_sum            'Li2.72 Mn6.64 O16'
_chemical_name_mineral           'Hollandite, lithian'
_chemical_name_systematic
;
Lithium Manganese Oxide (2.7/6.6/16)
;
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_creation_date             1996/04/22
_audit_update_record             1999/06/02
_cell_angle_alpha                90.
_cell_angle_beta                 92.27
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   9.834(1)
_cell_length_b                   2.7846(5)
_cell_length_c                   10.191(1)
_cell_volume                     278.85(6)
_refine_ls_R_factor_all          0.033
_cod_data_source_file            'data_LixMnO2mlanie075540.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395758640.11-D290F29E9218B844.cif
_cod_original_cell_volume        278.85
_cod_database_code               1513977
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Mn1 Mn4.409+ 4 i 0.363(1) 0 0.1910(9) 0.83(1) 0 -.028
Mn2 Mn4.409+ 4 i 0.8278(9) 0 0.358(1) 0.83(1) 0 -.0369
O1 O2- 4 i 0.1510(8) 0 0.2061(7) 1. 0 0.0116
O2 O2- 4 i 0.7839(8) 0 0.1458(1) 1. 0 0.0275
O3 O2- 4 i 0.5405(6) 0 0.1692(6) 1. 0 -.0215
O4 O2- 4 i 0.8279(7) 0 0.5412(9) 1. 0 -.0084
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn4.409+ 4.409
O2- -2
