#------------------------------------------------------------------------------
#$Date: 2016-02-20 19:10:49 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176788 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/39/1513980.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_1513980
loop_
_publ_author_name
'Greedan, J. E.'
'Raju, N. P.'
'Davidson, I. J.'
_publ_section_title
;
 Long range and short range magnetic order in orthorhombic Li Mn O2
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               214
_journal_paper_doi               10.1006/jssc.1996.7189
_journal_volume                  128
_journal_year                    1997
_chemical_formula_structural     'Li (Mn O2)'
_chemical_formula_sum            'Li Mn O2'
_chemical_name_systematic        'Lithium Manganate(III)'
_space_group_IT_number           59
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             1999/01/19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   2.806(1)
_cell_length_b                   4.550(2)
_cell_length_c                   5.747(2)
_cell_volume                     73.37(5)
_refine_ls_R_factor_all          0.016
_cod_data_source_file            'data_LiMnO2melanie084642.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395763572.45-D290F29E9218B844.cif
_cod_original_cell_volume        73.37
_cod_original_sg_symbol_H-M      'P m m n Z'
_cod_original_formula_sum        'Li1 Mn1 O2'
_cod_database_code               1513980
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y+1/2, -z'
2 '-x, y+1/2, -z'
3 'x+1/2, -y, -z'
4 '-x, -y, -z'
5 '-x+1/2, -y+1/2, z'
6 'x, -y+1/2, z'
7 '-x+1/2, y, z'
8 'x, y, 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 a 0.25 0.25 0.125 1. 0 0.5
Mn1 Mn3+ 2 a 0.25 0.25 0.643 1. 0 0.5
O1 O2- 2 b 0.25 0.75 0.136 1. 0 0.5
O2 O2- 2 b 0.25 0.75 0.6 1. 0 0.5
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3+ 3
O2- -2
