#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/39/1513959.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_1513959
loop_
_publ_author_name
'David, W. I. F.'
'Goodenough, J. B.'
'Thackeray, M. M.'
'Thomas, M. G. S. R.'
_publ_section_title
;
 The Crystal structure of Li2 Mn O2
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              636
_journal_page_last               642
_journal_volume                  20
_journal_year                    1983
_chemical_formula_structural     'Li2 Mn O2'
_chemical_formula_sum            'Li2 Mn O2'
_chemical_name_systematic        'Dilithium Manganese Oxide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             1983/12/31
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.195(5)
_cell_length_b                   3.195
_cell_length_c                   5.303(4)
_cell_volume                     46.88(8)
_refine_ls_R_factor_all          0.101
_cod_data_source_file            'data_Li2MnO2melanie037327.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395673131.54-D290F29E9218B844.cif
_cod_original_cell_volume        46.88
_cod_original_formula_sum        'Li2 Mn1 O2'
_cod_database_code               1513959
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 '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 d 0.6667 0.3333 0.391(40) 1. 0 1.5
Mn1 Mn2+ 1 a 0 0 0 1. 0 0.5
O1 O2- 2 d 0.3333 0.6667 0.249(10) 1. 0 4.8
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn2+ 2
O2- -2
