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#$Date: 2014-03-28 18:26:14 +0200 (Fri, 28 Mar 2014) $
#$Revision: 108192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/41/1514104.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_1514104
_publ_author_name
'Kuznetsov, L.M.    Tsvigunov, A.N.        Brudina, K.P.'
_publ_section_title
;
 Pressure diagram of manganese(II,III) oxide and crystal structure of the
 high pressure phase of delta-manganese(II,III) oxide
;
_journal_page_first              254
_journal_page_last               260
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_structural     'Mn3 O4'
_chemical_formula_sum            'Mn3 O4'
_chemical_name_systematic        'Manganese Dimanganese(III) Oxide'
_space_group_IT_number           57
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_date             1980/01/01
_audit_update_record             2011/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   3.026(1)
_cell_length_b                   9.769(2)
_cell_length_c                   9.568(1)
_cell_volume                     282.84(11)
_citation_journal_id_ASTM
'primary Geokhimiya 1979 1979 254 260 GEOKAQ 2 Golden Book of Phase Transitions, Wroclaw 2002 1 1 123 GBOPT5'
_refine_ls_R_factor_all          0.04
_[local]_cod_data_source_file    'data_Mn3O4melanie030005.cif'
_[local]_cod_data_source_block
/var/www/cod/tmp/uploads/1396023864.09-D290F29E9218B844.cif
_cod_original_cell_volume        282.84
_cod_database_code               1514104
loop_
_journal_name_full
Geokhimiya
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, y+1/2, z'
3 'x, y, -z+1/2'
4 '-x, -y, -z'
5 '-x, y+1/2, -z+1/2'
6 'x, -y+1/2, -z'
7 '-x, -y, z+1/2'
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
Mn1 Mn2+ 4 d 0.6832(13) 0.3547(4) 0.25 1. 0 0
Mn2 Mn3+ 8 e 0.2055(9) 0.1141(2) 0.0694(2) 1. 0 0
O1 O2- 4 c 0.612(5) 0.25 0 1. 0 0
O2 O2- 4 d 0.185(6) 0.197(1) 0.25 1. 0 0
O3 O2- 8 e 0.205(4) 0.472(1) 0.111(1) 1. 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2
Mn3+ 3
O2- -2