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#$Date: 2016-02-20 19:10:49 +0100 (Sat, 20 Feb 2016) $
#$Revision: 176788 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/39/1513972.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_1513972
loop_
_publ_author_name
'Fischer, D.'
'Hoppe, R.'
'Schaefer, W.'
'Knight, K. S.'
_publ_section_title
;
 Koordinationszahl 4 oder 6 fuer Lithium?: Die Kristallstruktur von
 wasserfreiem Lithiumpermanganat, Li (Mn O4)
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1419
_journal_page_last               1425
_journal_paper_doi               10.1002/zaac.19936190817
_journal_volume                  619
_journal_year                    1993
_chemical_formula_structural     'Li (Mn O4)'
_chemical_formula_sum            'Li Mn O4'
_chemical_name_systematic        'Lithium Manganate(VII)'
_space_group_IT_number           63
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             1994/06/30
_audit_update_record             1999/05/18
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.51402(8)
_cell_length_b                   8.39754(15)
_cell_length_c                   6.35911(10)
_cell_volume                     294.454(8)
_refine_ls_R_factor_all          0.021
_cod_data_source_file            'data_LiMnO4melanie073115.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395757134.67-D290F29E9218B844.cif
_cod_original_cell_volume        294.45
_cod_original_formula_sum        'Li1 Mn1 O4'
_cod_database_code               1513972
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z+1/2'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 'x, -y, z+1/2'
6 'x, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
9 '-x+1/2, y+1/2, -z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z'
12 '-x+1/2, -y+1/2, -z'
13 'x+1/2, -y+1/2, z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z'
16 '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 Mn7+ 4 c 0 0.3601(3) 0.25 1. 0 0.39(5)
Li1 Li1+ 4 a 0 0 0 1. 0 1.25(12)
O1 O2- 8 f 0 0.2496(2) 0.0440(2) 1. 0 1.15(3)
O2 O2- 8 g 0.2562(5) 0.9719(2) 0.25 1. 0 1.08(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn7+ 7
O2- -2
