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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002786.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_2002786
loop_
_publ_author_name
'Frenzen, S'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber Na Ba3 Ru O6 und Na Ba3 Ir O6. Zwei EdelmetallOxometallate mit
Sr4 Pt O6-Struktur
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1204
_journal_page_last               1206
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Na Ba3 Ru O6'
_chemical_formula_sum            'Ba3 Na O6 Ru'
_chemical_name_systematic        'Sodium tribarium ruthenate(V)'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_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                   10.1074(11)
_cell_length_b                   10.1074(11)
_cell_length_c                   11.872(2)
_cell_volume                     1050.3
_refine_ls_R_factor_all          0.0267
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2002786
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0113(8) 0.0056(4) 0. 0.0113(8) 0. 0.0094(12)
Ba2 0.00958(10) 0.00463(6) -0.00063(3) 0.00926(11) -0.00127(7) 0.01007(11)
Ru1 0.00648(14) 0.00324(7) 0. 0.00648(14) 0. 0.0067(2)
O1 0.0083(8) 0.0027(7) -0.0011(7) 0.0100(9) -0.0010(7) 0.0102(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 6 a 0. 0. 0.25 1. 0 d
Ba2 Ba2+ 18 e 0.64319(2) 0. 0.25 1. 0 d
Ru1 Ru5+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 36 f 0.1674(2) 0.1499(2) 0.0986(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Ru5+ 5.000
O2- -2.000
