#------------------------------------------------------------------------------
#$Date: 2015-07-13 02:34:01 +0300 (Mon, 13 Jul 2015) $
#$Revision: 148632 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343749.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_4343749
loop_
_publ_author_name
'Calvo, C.'
'Ng, H.N.'
'Chamberland, B.L.'
_publ_section_title
;
 Preparation and structure of a ternary oxide of barium and rhenium, Ba3
 Re2-x O9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              699
_journal_page_last               701
_journal_volume                  17
_journal_year                    1978
_chemical_formula_sum            'Ba3 O9 Re1.96'
_chemical_name_systematic        'Ba3 Re1.96 O9'
_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                   5.7699
_cell_length_b                   5.7699
_cell_length_c                   20.799
_cell_volume                     599.666
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Calvo_INOCAJ_1978_1518.cif
_cod_data_source_block           Ba3O9Re1.96
_cod_original_cell_volume        599.6663
_cod_database_code               4343749
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
Ba1 Ba+2 0 0 0 1 0.0
Re2 Re+6 0 0 0.5 0.079 0.0
Re1 Re+6 0 0 0.39166 0.941 0.0
O2 O-2 0.175 -0.175 0.1052 1 0.0
O1 O-2 0.5 0 0 1 0.0
Ba2 Ba+2 0 0 0.21218 1 0.0
