#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002545.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_2002545
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Rabbow, C'
_publ_section_title              'Die Kristallstruktur von Ba5 Mn4 Gd8 O21'
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              L27
_journal_page_last               L28
_journal_paper_doi               10.1016/0925-8388(92)90164-5
_journal_volume                  190
_journal_year                    1992
_chemical_formula_structural     'Ba5 Mn4 Gd8 O21'
_chemical_formula_sum            'Ba5 Gd8 Mn4 O21'
_chemical_name_systematic
;
Pentabarium tetramanganese octagadolinium oxide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.996(5)
_cell_length_b                   13.996(5)
_cell_length_c                   5.7967(17)
_cell_volume                     1135.5
_refine_ls_R_factor_all          0.064
_cod_database_code               2002545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 8 h 0.5333(1) 0.1381(1) 0. 1. 0 d
Mn1 Mn2+ 8 h 0.0406(3) 0.2500(3) 0. 1. 0 d
Gd1 Gd3+ 8 h 0.2483(1) 0.1686(1) 0. 1. 0 d
Gd2 Gd3+ 8 h 0.4115(1) 0.3575(1) 0. 1. 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 8 h 0.625(1) 0.964(1) 0. 1. 0 d
O3 O2- 16 i 0.680(1) 0.547(1) 0.749(1) 1. 0 d
O4 O2- 16 i 0.353(1) 0.243(1) 0.248(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Gd3+ 3.000
O2- -2.000
