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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/25/2002540.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_2002540
loop_
_publ_author_name
'Abed, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber ein weiteres Halogeno-Oxoindat Ba3 In2 O5 Br2 mit Sr3 Ti2 O7-
Struktur
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              24
_journal_page_last               29
_journal_paper_doi               10.1016/0925-8388(92)90727-Q
_journal_volume                  183
_journal_year                    1992
_chemical_formula_structural     'Ba3 (In2 O5 Br2)'
_chemical_formula_sum            'Ba3 Br2 In2 O5'
_chemical_name_systematic        'Tribarium pentaoxodibromodiindate'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2546(8)
_cell_length_b                   4.2546(8)
_cell_length_c                   25.85519(560)
_cell_volume                     468.0
_refine_ls_R_factor_all          0.082
_cod_database_code               2002540
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-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-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+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+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-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 b 0. 0. 0.5 1. 0 d
Ba2 Ba2+ 4 e 0. 0. 0.3448(1) 1. 0 d
In1 In3+ 4 e 0. 0. 0.0794(2) 1. 0 d
Br1 Br1- 4 e 0. 0. 0.2048(3) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0896(11) 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
In3+ 3.000
Br1- -1.000
O2- -2.000