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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/4/00/22/4002229.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_4002229
loop_
_publ_author_name
'Cussen, E.J.'
'Battle, P.D.'
_publ_section_title
;
 Crystal and magnetic structures of 2H Ba Mn O3
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              831
_journal_page_last               838
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Ba Mn O3'
_chemical_name_systematic        'Ba (Mn O3)'
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.8467
_cell_length_b                   9.8467
_cell_length_c                   4.8075
_cell_volume                     403.675
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Cussen_CMATEX_2000_1059.cif
_cod_data_source_block           Ba1Mn1O3
_cod_original_cell_volume        403.6745
_cod_original_formula_sum        'Ba1 Mn1 O3'
_cod_database_code               4002229
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
-x+y,y,z+1/2
-x,-x+y,z
-y,-x,z+1/2
x-y,-y,z
x,x-y,z+1/2
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
Mn1 Mn+4 0 0 0 1 0.0
O2 O-2 0.667 0.484 0.212 1 0.0
O1 O-2 0 0.15 0.25 1 0.0
Ba1 Ba+2 0.332 0.332 0.238 1 0.0
Mn2 Mn+4 0.6667 0.3333 0.963 1 0.0
