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#$Date: 2016-02-20 20:10:49 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/39/1513979.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_1513979
loop_
_publ_author_name
'Armstrong, A. R.'
'Bruce, P. G.'
_publ_section_title
;
 Synthesis of layered Li Mn O2 as an electrode for rechargeable lithium
 batteries
;
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London, United Kingdom)'
_journal_page_first              499
_journal_page_last               500
_journal_paper_doi               10.1038/381499a0
_journal_volume                  381
_journal_year                    1996
_chemical_formula_structural     'Li (Mn O2)'
_chemical_formula_sum            'Li Mn O2'
_chemical_name_systematic        'Lithium Manganate(III)'
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             1998/06/26
_cell_angle_alpha                90.
_cell_angle_beta                 116.006(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.4387(7)
_cell_length_b                   2.80857(4)
_cell_length_c                   5.3878(6)
_cell_volume                     73.966(13)
_refine_ls_R_factor_all          0.006
_cod_data_source_file            'data_LiMnO2melanie082993.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395763063.16-D290F29E9218B844.cif
_cod_original_cell_volume        73.97
_cod_original_formula_sum        'Li1 Mn1 O2'
_cod_database_code               1513979
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'
6 '-x+1/2, -y+1/2, -z'
7 'x+1/2, -y+1/2, z'
8 'x+1/2, y+1/2, z'
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_B_iso_or_equiv
Li1 Li1+ 2 d 0 0.5 0.5 0.91(4) 0 2.4(2)
Mn1 Mn3+ 2 d 0 0.5 0.5 0.09(4) 0 2.4(2)
Li2 Li1+ 2 a 0 0 0 0.10(3) 0 0.72(6)
Mn2 Mn3+ 2 a 0 0 0 0.90(3) 0 0.72(6)
O1 O2- 4 i 0.2723(3) 0 0.7706(2) 1. 0 0.68(4)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3+ 3
O2- -2