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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031255.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_4031255
loop_
_publ_author_name
'Miranda, L.'
'Ramirez-Castellanos, J.'
'Hernando, M.'
'Varela, A.'
'Parras, M.'
'Gonzalez-Calbet, J.M.'
_publ_section_title
;
 Structural chemistry of a new 10H hexagonal perovskite: Ba Mn0.4 Fe0.6
 O2.73
;
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2129
_journal_page_last               2135
_journal_volume                  2007
_journal_year                    2007
_chemical_formula_sum            'Ba Fe0.6 Mn0.4 O2.73'
_chemical_name_systematic        'Ba (Mn0.4 Fe0.6) O2.73'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            10
_cell_length_a                   5.74644
_cell_length_b                   5.74644
_cell_length_c                   24.0433
_cell_volume                     687.579
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            Miranda_EJICFO_2007_1314.cif
_cod_data_source_block           Ba1Fe0.6Mn0.4O2.73
_cod_original_cell_volume        687.5788
_cod_original_formula_sum        'Ba1 Fe0.6 Mn0.4 O2.73'
_cod_database_code               4031255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba3 Ba+2 0.3333 0.6667 0.95936 1 0.0
Mn1 Mn+4 0 0 0.60771 0.667 0.0
Ba2 Ba+2 0.3333 0.6667 0.36627 1 0.0
O2 O-2 0.6958 0.8479 0.451 1 0.0
O3 O-2 0.3333 0.6667 0.75 1 0.0
O4 O-2 0.3333 0.6667 0.25 0.648 0.0
O1 O-2 0.3192 0.1596 0.3501 1 0.0
Ba1 Ba+2 0 0 0.25 1 0.0
Fe3 Fe+3 0 0 0 0.333 0.0
Fe2 Fe+3 0.3333 0.6667 0.82148 1 0.0
Mn2 Mn+4 0 0 0 0.667 0.0
Fe1 Fe+3 0 0 0.60771 0.333 0.0
