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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/1/53/31/1533185.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_1533185
loop_
_publ_author_name
'Fuentes, A.F.'
'Boulahya, K.'
'Amador, U.'
_publ_section_title
;
 Novel rare-earth-containing manganites Ba4 RE Mn3 O12 (RE = Ce, Pr)with
 12R structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              714
_journal_page_last               720
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Ba4 Mn3 O12 Pr'
_chemical_name_systematic        'Ba4 Pr (Mn3 O12)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.7943
_cell_length_b                   5.7943
_cell_length_c                   28.5716
_cell_volume                     830.744
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Fuentes_JSSCBI_2004_1853.cif
_cod_data_source_block           Ba4Mn3O12Pr1
_cod_original_cell_volume        830.7439
_cod_original_formula_sum        'Ba4 Mn3 O12 Pr1'
_cod_database_code               1533185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-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+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
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+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-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+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Mn2 Mn+4 0 0 0.4144 1 0.0
Mn1 Mn+4 0 0 0.5 1 0.0
O2 O-2 0.486 0.514 0.2879 1 0.0
Ba2 Ba+2 0 0 0.2838 1 0.0
O1 O-2 0.497 0.503 0.1232 1 0.0
Pr1 Pr+4 0 0 0 1 0.0
Ba1 Ba+2 0 0 0.1309 1 0.0
