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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/1/53/19/1531997.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_1531997
loop_
_publ_author_name
'Prieto, A.L.'
'Siegrist, T.'
'Schneemeyer, L.F.'
_publ_section_title
;
 New barium manganese titanates prepared under reducing conditions
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              323
_journal_page_last               327
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'Ba Mn O12 Ti5'
_chemical_name_systematic        'Ba (Mn Ti5 O12)'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.24
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.921
_cell_length_b                   8.9139
_cell_length_c                   10.309
_cell_volume                     911.461
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Prieto_SSSCFJ_2002_922.cif
_cod_data_source_block           Ba1Mn1O12Ti5
_cod_original_cell_volume        911.4609
_cod_original_sg_symbol_Hall     '-P 2yc (x-z,y,z)'
_cod_original_formula_sum        'Ba1 Mn1 O12 Ti5'
_cod_database_code               1531997
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,-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
Ti5 Ti+4 0.58484 0.9142 0.09996 0.8333 0.0
O9 O-2 0.7098 0.747 0.0945 1 0.0
Ba1 Ba+2 0.25 0.86774 0.25 1 0.0
Ba2 Ba+2 0.25 0.30586 0.25 1 0.0
Mn1 Mn+2 0.9024 0.7518 0.08619 0.1667 0.0
Mn6 Mn+2 0.90746 0.0807 0.09022 0.1667 0.0
O5 O-2 0.7095 0.4191 0.0985 1 0.0
Ti2 Ti+4 0.5817 0.2445 0.1039 0.8333 0.0
Mn4 Mn+2 0.57575 0.5793 0.10732 0.1667 0.0
O8 O-2 0.443 0.0817 0.0918 1 0.0
O2 O-2 0.0993 0.7463 0.0443 1 0.0
O4 O-2 0.9277 0.5819 0.2082 1 0.0
O3 O-2 0.1024 0.0797 0.0473 1 0.0
Ti6 Ti+4 0.90746 0.0807 0.09022 0.8333 0.0
Mn5 Mn+2 0.58484 0.9142 0.09996 0.1667 0.0
O12 O-2 0.936 0.916 0.2123 1 0.0
Mn3 Mn+2 0.899 0.4157 0.0815 0.1667 0.0
O10 O-2 0.7123 0.0822 0.0982 1 0.0
Mn2 Mn+2 0.5817 0.2445 0.1039 0.1667 0.0
O1 O-2 0.0994 0.4144 0.0444 1 0.0
O7 O-2 0.9357 0.2566 0.2089 1 0.0
Ti1 Ti+4 0.9024 0.7518 0.08619 0.8333 0.0
O11 O-2 0.4465 0.7491 0.0912 1 0.0
O6 O-2 0.4455 0.4172 0.0905 1 0.0
Ti3 Ti+4 0.899 0.4157 0.0815 0.8333 0.0
Ti4 Ti+4 0.57575 0.5793 0.10732 0.8333 0.0
