#------------------------------------------------------------------------------
#$Date: 2015-09-17 22:42:19 +0300 (Thu, 17 Sep 2015) $
#$Revision: 156767 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002494.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_4002494
loop_
_publ_author_name
'El-Fadli, Z.'
'Metni, M.R.'
'Martinez, E.'
'Sapina, F.'
'Folgado, J.V.'
'Beltran, A.'
_publ_section_title
;
 Electronic properties of mixed-valence manganates: the role of Mn
 substitutional defects
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              688
_journal_page_last               696
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ba0.294 La0.706 Mn0.98 O3 Sc0.02'
_chemical_name_systematic        '(La0.706 Ba0.294) (Mn0.98 Sc0.02) O3'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.54806
_cell_length_b                   5.54806
_cell_length_c                   13.5167
_cell_volume                     360.316
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            El-Fadli_CMATEX_2002_269.cif
_cod_data_source_block           Ba0.294La0.706Mn0.98O3Sc0.02
_cod_database_code               4002494
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
Sc1 Sc+3 0 0 0 0.02 0.0
La1 La+3 0 0 0.25 0.706 0.0
Mn1 Mn+3 0 0 0 0.686 0.0
O1 O-2 0.4652 0 0.25 1 0.0
Mn2 Mn+4 0 0 0 0.294 0.0
Ba1 Ba+2 0 0 0.25 0.294 0.0
