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#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300447
_publ_author_name
'Massarotti, V. Bini, M. Capsoni, D. Altomare, A. Moliterni, A.G.G.'
_publ_section_title
;
 Ab initio structure determination of Li2 Mn O3 from X-ray powder
 diffraction data
;
_journal_page_first              123
_journal_page_last               127
_journal_volume                  30
_journal_year                    1997
_chemical_formula_structural     'Li1.99 Mn1.01 O3'
_chemical_formula_sum            'Li1.99 Mn1.01 O3'
_chemical_name_systematic
;
Lithium Manganese Oxide (1.99/1.01/3)
;
_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             1999/01/19
_cell_angle_alpha                90.
_cell_angle_beta                 109.398(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.9246(1)
_cell_length_b                   8.5216(1)
_cell_length_c                   5.0245(1)
_cell_volume                     198.886(6)
_citation_journal_id_ASTM
'primary Journal of Applied Crystallography 1997 30 123 127 JACGAR'
_refine_ls_R_factor_all          0.071
_[local]_cod_data_source_file    'data_Li2MnO3melanie083848.cif'
_[local]_cod_data_source_block
/var/www/cod/tmp/uploads/1395763336.33-D290F29E9218B844.cif
_cod_original_cell_volume        198.89
_cod_database_code               2300447
loop_
_journal_name_full
'Journal of Applied Crystallography'
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
Mn1 Mn3.97+ 4 g 0 0.3323(2) 0 1. 0 0.83(4)
O1 O2- 4 i 0.2205(1) 0.5 0.2291(8) 1. 0 0.01(10)
O2 O2- 8 j 0.2409(9) 0.3175(4) 0.7747(6) 1. 0 0.63(8)
Li1 Li1+ 2 a 0.5 0.5 0 0.980(4) 0 -3.1(3)
Mn2 Mn3.97+ 2 a 0.5 0.5 0 0.020(4) 0 -3.1(3)
Li2 Li1+ 2 d 0 0.5 0.5 1. 0 1.5(4)
Li3 Li1+ 4 h 0 0.166(2) 0.5 1. 0 2.0(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3.97+ 3.97
O2- -2
_journal_paper_doi 10.1107/S0021889896012460